Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:29:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Zr2CS.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 15 4 2249 1067 164 Max 26 16 5 2272 1094 185 Sum 925 571 163 81467 38953 6303 bravais-lattice index = 14 lattice parameter (alat) = 6.4175 a.u. unit-cell volume = 816.2189 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.417509 celldm(2)= 1.000000 celldm(3)= 3.565960 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 3.565960 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.280429 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 342 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0092593 0.0053458 -0.0000000), wk = 0.0029240 k( 3) = ( 0.0185185 0.0106917 -0.0000000), wk = 0.0029240 k( 4) = ( 0.0277778 0.0160375 -0.0000000), wk = 0.0029240 k( 5) = ( 0.0370370 0.0213833 -0.0000000), wk = 0.0029240 k( 6) = ( 0.0462963 0.0267292 -0.0000000), wk = 0.0029240 k( 7) = ( 0.0555556 0.0320750 -0.0000000), wk = 0.0029240 k( 8) = ( 0.0648148 0.0374208 -0.0000000), wk = 0.0029240 k( 9) = ( 0.0740741 0.0427667 -0.0000000), wk = 0.0029240 k( 10) = ( 0.0833333 0.0481125 -0.0000000), wk = 0.0029240 k( 11) = ( 0.0925926 0.0534584 -0.0000000), wk = 0.0029240 k( 12) = ( 0.1018518 0.0588042 -0.0000000), wk = 0.0029240 k( 13) = ( 0.1111111 0.0641500 -0.0000000), wk = 0.0029240 k( 14) = ( 0.1203704 0.0694959 -0.0000000), wk = 0.0029240 k( 15) = ( 0.1296296 0.0748417 -0.0000000), wk = 0.0029240 k( 16) = ( 0.1388889 0.0801875 -0.0000000), wk = 0.0029240 k( 17) = ( 0.1481482 0.0855334 -0.0000000), wk = 0.0029240 k( 18) = ( 0.1574074 0.0908792 -0.0000000), wk = 0.0029240 k( 19) = ( 0.1666667 0.0962250 -0.0000000), wk = 0.0029240 k( 20) = ( 0.1759259 0.1015709 -0.0000000), wk = 0.0029240 k( 21) = ( 0.1851852 0.1069167 -0.0000000), wk = 0.0029240 k( 22) = ( 0.1944444 0.1122625 -0.0000000), wk = 0.0029240 k( 23) = ( 0.2037037 0.1176084 -0.0000000), wk = 0.0029240 k( 24) = ( 0.2129630 0.1229542 -0.0000000), wk = 0.0029240 k( 25) = ( 0.2222222 0.1283001 -0.0000000), wk = 0.0029240 k( 26) = ( 0.2314815 0.1336459 -0.0000000), wk = 0.0029240 k( 27) = ( 0.2407407 0.1389917 -0.0000000), wk = 0.0029240 k( 28) = ( 0.2500000 0.1443376 -0.0000000), wk = 0.0029240 k( 29) = ( 0.2592593 0.1496834 -0.0000000), wk = 0.0029240 k( 30) = ( 0.2685185 0.1550292 -0.0000000), wk = 0.0029240 k( 31) = ( 0.2777778 0.1603751 -0.0000000), wk = 0.0029240 k( 32) = ( 0.2870370 0.1657209 -0.0000000), wk = 0.0029240 k( 33) = ( 0.2962963 0.1710667 -0.0000000), wk = 0.0029240 k( 34) = ( 0.3055556 0.1764126 -0.0000000), wk = 0.0029240 k( 35) = ( 0.3148148 0.1817584 -0.0000000), wk = 0.0029240 k( 36) = ( 0.3240741 0.1871043 -0.0000000), wk = 0.0029240 k( 37) = ( 0.3333333 0.1924501 -0.0000000), wk = 0.0029240 k( 38) = ( 0.3425926 0.1977959 -0.0000000), wk = 0.0029240 k( 39) = ( 0.3518519 0.2031418 -0.0000000), wk = 0.0029240 k( 40) = ( 0.3611111 0.2084876 -0.0000000), wk = 0.0029240 k( 41) = ( 0.3703704 0.2138334 -0.0000000), wk = 0.0029240 k( 42) = ( 0.3796296 0.2191793 -0.0000000), wk = 0.0029240 k( 43) = ( 0.3888889 0.2245251 -0.0000000), wk = 0.0029240 k( 44) = ( 0.3981481 0.2298709 -0.0000000), wk = 0.0029240 k( 45) = ( 0.4074074 0.2352168 -0.0000000), wk = 0.0029240 k( 46) = ( 0.4166667 0.2405626 -0.0000000), wk = 0.0029240 k( 47) = ( 0.4259259 0.2459085 -0.0000000), wk = 0.0029240 k( 48) = ( 0.4351852 0.2512543 -0.0000000), wk = 0.0029240 k( 49) = ( 0.4444444 0.2566001 -0.0000000), wk = 0.0029240 k( 50) = ( 0.4537037 0.2619460 -0.0000000), wk = 0.0029240 k( 51) = ( 0.4629630 0.2672918 -0.0000000), wk = 0.0029240 k( 52) = ( 0.4722222 0.2726376 -0.0000000), wk = 0.0029240 k( 53) = ( 0.4814815 0.2779835 -0.0000000), wk = 0.0029240 k( 54) = ( 0.4907407 0.2833293 -0.0000000), wk = 0.0029240 k( 55) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029240 k( 56) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029240 k( 57) = ( 0.4946237 0.2979872 -0.0000000), wk = 0.0029240 k( 58) = ( 0.4892473 0.3072993 -0.0000000), wk = 0.0029240 k( 59) = ( 0.4838710 0.3166114 -0.0000000), wk = 0.0029240 k( 60) = ( 0.4784946 0.3259235 -0.0000000), wk = 0.0029240 k( 61) = ( 0.4731183 0.3352356 -0.0000000), wk = 0.0029240 k( 62) = ( 0.4677419 0.3445477 -0.0000000), wk = 0.0029240 k( 63) = ( 0.4623656 0.3538598 -0.0000000), wk = 0.0029240 k( 64) = ( 0.4569893 0.3631720 -0.0000000), wk = 0.0029240 k( 65) = ( 0.4516129 0.3724840 -0.0000000), wk = 0.0029240 k( 66) = ( 0.4462366 0.3817961 -0.0000000), wk = 0.0029240 k( 67) = ( 0.4408602 0.3911082 -0.0000000), wk = 0.0029240 k( 68) = ( 0.4354839 0.4004203 -0.0000000), wk = 0.0029240 k( 69) = ( 0.4301075 0.4097325 -0.0000000), wk = 0.0029240 k( 70) = ( 0.4247312 0.4190445 -0.0000000), wk = 0.0029240 k( 71) = ( 0.4193548 0.4283566 -0.0000000), wk = 0.0029240 k( 72) = ( 0.4139785 0.4376687 -0.0000000), wk = 0.0029240 k( 73) = ( 0.4086021 0.4469809 -0.0000000), wk = 0.0029240 k( 74) = ( 0.4032258 0.4562930 -0.0000000), wk = 0.0029240 k( 75) = ( 0.3978495 0.4656051 -0.0000000), wk = 0.0029240 k( 76) = ( 0.3924731 0.4749172 -0.0000000), wk = 0.0029240 k( 77) = ( 0.3870968 0.4842293 -0.0000000), wk = 0.0029240 k( 78) = ( 0.3817204 0.4935414 -0.0000000), wk = 0.0029240 k( 79) = ( 0.3763441 0.5028535 -0.0000000), wk = 0.0029240 k( 80) = ( 0.3709677 0.5121656 -0.0000000), wk = 0.0029240 k( 81) = ( 0.3655914 0.5214777 -0.0000000), wk = 0.0029240 k( 82) = ( 0.3602150 0.5307898 -0.0000000), wk = 0.0029240 k( 83) = ( 0.3548387 0.5401019 -0.0000000), wk = 0.0029240 k( 84) = ( 0.3494624 0.5494140 -0.0000000), wk = 0.0029240 k( 85) = ( 0.3440860 0.5587261 -0.0000000), wk = 0.0029240 k( 86) = ( 0.3387097 0.5680382 -0.0000000), wk = 0.0029240 k( 87) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029240 k( 88) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029240 k( 89) = ( 0.3279570 0.5680382 -0.0000000), wk = 0.0029240 k( 90) = ( 0.3225807 0.5587261 -0.0000000), wk = 0.0029240 k( 91) = ( 0.3172043 0.5494140 -0.0000000), wk = 0.0029240 k( 92) = ( 0.3118280 0.5401019 -0.0000000), wk = 0.0029240 k( 93) = ( 0.3064516 0.5307898 -0.0000000), wk = 0.0029240 k( 94) = ( 0.3010753 0.5214777 -0.0000000), wk = 0.0029240 k( 95) = ( 0.2956989 0.5121656 -0.0000000), wk = 0.0029240 k( 96) = ( 0.2903226 0.5028535 -0.0000000), wk = 0.0029240 k( 97) = ( 0.2849462 0.4935414 -0.0000000), wk = 0.0029240 k( 98) = ( 0.2795699 0.4842293 -0.0000000), wk = 0.0029240 k( 99) = ( 0.2741936 0.4749172 -0.0000000), wk = 0.0029240 k( 100) = ( 0.2688172 0.4656050 -0.0000000), wk = 0.0029240 k( 101) = ( 0.2634409 0.4562930 -0.0000000), wk = 0.0029240 k( 102) = ( 0.2580645 0.4469809 -0.0000000), wk = 0.0029240 k( 103) = ( 0.2526882 0.4376687 -0.0000000), wk = 0.0029240 k( 104) = ( 0.2473118 0.4283567 -0.0000000), wk = 0.0029240 k( 105) = ( 0.2419355 0.4190445 -0.0000000), wk = 0.0029240 k( 106) = ( 0.2365591 0.4097324 -0.0000000), wk = 0.0029240 k( 107) = ( 0.2311828 0.4004204 -0.0000000), wk = 0.0029240 k( 108) = ( 0.2258064 0.3911082 -0.0000000), wk = 0.0029240 k( 109) = ( 0.2204301 0.3817962 -0.0000000), wk = 0.0029240 k( 110) = ( 0.2150538 0.3724840 -0.0000000), wk = 0.0029240 k( 111) = ( 0.2096774 0.3631719 -0.0000000), wk = 0.0029240 k( 112) = ( 0.2043011 0.3538599 -0.0000000), wk = 0.0029240 k( 113) = ( 0.1989247 0.3445477 -0.0000000), wk = 0.0029240 k( 114) = ( 0.1935484 0.3352356 -0.0000000), wk = 0.0029240 k( 115) = ( 0.1881720 0.3259235 -0.0000000), wk = 0.0029240 k( 116) = ( 0.1827957 0.3166114 -0.0000000), wk = 0.0029240 k( 117) = ( 0.1774194 0.3072993 -0.0000000), wk = 0.0029240 k( 118) = ( 0.1720430 0.2979872 -0.0000000), wk = 0.0029240 k( 119) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029240 k( 120) = ( 0.1612903 0.2793630 -0.0000000), wk = 0.0029240 k( 121) = ( 0.1559140 0.2700509 -0.0000000), wk = 0.0029240 k( 122) = ( 0.1505376 0.2607388 -0.0000000), wk = 0.0029240 k( 123) = ( 0.1451613 0.2514267 -0.0000000), wk = 0.0029240 k( 124) = ( 0.1397849 0.2421146 -0.0000000), wk = 0.0029240 k( 125) = ( 0.1344086 0.2328025 -0.0000000), wk = 0.0029240 k( 126) = ( 0.1290323 0.2234904 -0.0000000), wk = 0.0029240 k( 127) = ( 0.1236559 0.2141783 -0.0000000), wk = 0.0029240 k( 128) = ( 0.1182796 0.2048662 -0.0000000), wk = 0.0029240 k( 129) = ( 0.1129032 0.1955541 -0.0000000), wk = 0.0029240 k( 130) = ( 0.1075269 0.1862420 -0.0000000), wk = 0.0029240 k( 131) = ( 0.1021505 0.1769299 -0.0000000), wk = 0.0029240 k( 132) = ( 0.0967742 0.1676178 -0.0000000), wk = 0.0029240 k( 133) = ( 0.0913979 0.1583057 -0.0000000), wk = 0.0029240 k( 134) = ( 0.0860215 0.1489936 -0.0000000), wk = 0.0029240 k( 135) = ( 0.0806452 0.1396815 -0.0000000), wk = 0.0029240 k( 136) = ( 0.0752688 0.1303694 -0.0000000), wk = 0.0029240 k( 137) = ( 0.0698925 0.1210573 -0.0000000), wk = 0.0029240 k( 138) = ( 0.0645161 0.1117452 -0.0000000), wk = 0.0029240 k( 139) = ( 0.0591398 0.1024331 -0.0000000), wk = 0.0029240 k( 140) = ( 0.0537634 0.0931210 -0.0000000), wk = 0.0029240 k( 141) = ( 0.0483871 0.0838089 -0.0000000), wk = 0.0029240 k( 142) = ( 0.0430108 0.0744968 -0.0000000), wk = 0.0029240 k( 143) = ( 0.0376344 0.0651847 -0.0000000), wk = 0.0029240 k( 144) = ( 0.0322581 0.0558726 -0.0000000), wk = 0.0029240 k( 145) = ( 0.0268817 0.0465605 -0.0000000), wk = 0.0029240 k( 146) = ( 0.0215054 0.0372484 -0.0000000), wk = 0.0029240 k( 147) = ( 0.0161290 0.0279363 -0.0000000), wk = 0.0029240 k( 148) = ( 0.0107527 0.0186242 -0.0000000), wk = 0.0029240 k( 149) = ( 0.0053763 0.0093121 -0.0000000), wk = 0.0029240 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 152) = ( 0.0000000 0.0000000 0.0107857), wk = 0.0029240 k( 153) = ( 0.0000000 0.0000000 0.0215715), wk = 0.0029240 k( 154) = ( 0.0000000 0.0000000 0.0323572), wk = 0.0029240 k( 155) = ( 0.0000000 0.0000000 0.0431430), wk = 0.0029240 k( 156) = ( 0.0000000 0.0000000 0.0539287), wk = 0.0029240 k( 157) = ( 0.0000000 0.0000000 0.0647145), wk = 0.0029240 k( 158) = ( 0.0000000 0.0000000 0.0755002), wk = 0.0029240 k( 159) = ( 0.0000000 0.0000000 0.0862860), wk = 0.0029240 k( 160) = ( 0.0000000 0.0000000 0.0970717), wk = 0.0029240 k( 161) = ( 0.0000000 0.0000000 0.1078575), wk = 0.0029240 k( 162) = ( 0.0000000 0.0000000 0.1186432), wk = 0.0029240 k( 163) = ( 0.0000000 0.0000000 0.1294290), wk = 0.0029240 k( 164) = ( 0.0000000 0.0000000 0.1402147), wk = 0.0029240 k( 165) = ( 0.0000000 0.0000000 0.1402147), wk = 0.0029240 k( 166) = ( 0.0092593 0.0053458 0.1402147), wk = 0.0029240 k( 167) = ( 0.0185185 0.0106917 0.1402147), wk = 0.0029240 k( 168) = ( 0.0277778 0.0160375 0.1402147), wk = 0.0029240 k( 169) = ( 0.0370370 0.0213833 0.1402147), wk = 0.0029240 k( 170) = ( 0.0462963 0.0267292 0.1402147), wk = 0.0029240 k( 171) = ( 0.0555556 0.0320750 0.1402147), wk = 0.0029240 k( 172) = ( 0.0648148 0.0374208 0.1402147), wk = 0.0029240 k( 173) = ( 0.0740741 0.0427667 0.1402147), wk = 0.0029240 k( 174) = ( 0.0833333 0.0481125 0.1402147), wk = 0.0029240 k( 175) = ( 0.0925926 0.0534584 0.1402147), wk = 0.0029240 k( 176) = ( 0.1018518 0.0588042 0.1402147), wk = 0.0029240 k( 177) = ( 0.1111111 0.0641500 0.1402147), wk = 0.0029240 k( 178) = ( 0.1203704 0.0694959 0.1402147), wk = 0.0029240 k( 179) = ( 0.1296296 0.0748417 0.1402147), wk = 0.0029240 k( 180) = ( 0.1388889 0.0801875 0.1402147), wk = 0.0029240 k( 181) = ( 0.1481482 0.0855334 0.1402147), wk = 0.0029240 k( 182) = ( 0.1574074 0.0908792 0.1402147), wk = 0.0029240 k( 183) = ( 0.1666667 0.0962250 0.1402147), wk = 0.0029240 k( 184) = ( 0.1759259 0.1015709 0.1402147), wk = 0.0029240 k( 185) = ( 0.1851852 0.1069167 0.1402147), wk = 0.0029240 k( 186) = ( 0.1944444 0.1122625 0.1402147), wk = 0.0029240 k( 187) = ( 0.2037037 0.1176084 0.1402147), wk = 0.0029240 k( 188) = ( 0.2129630 0.1229542 0.1402147), wk = 0.0029240 k( 189) = ( 0.2222222 0.1283001 0.1402147), wk = 0.0029240 k( 190) = ( 0.2314815 0.1336459 0.1402147), wk = 0.0029240 k( 191) = ( 0.2407407 0.1389917 0.1402147), wk = 0.0029240 k( 192) = ( 0.2500000 0.1443376 0.1402147), wk = 0.0029240 k( 193) = ( 0.2592593 0.1496834 0.1402147), wk = 0.0029240 k( 194) = ( 0.2685185 0.1550292 0.1402147), wk = 0.0029240 k( 195) = ( 0.2777778 0.1603751 0.1402147), wk = 0.0029240 k( 196) = ( 0.2870370 0.1657209 0.1402147), wk = 0.0029240 k( 197) = ( 0.2962963 0.1710667 0.1402147), wk = 0.0029240 k( 198) = ( 0.3055556 0.1764126 0.1402147), wk = 0.0029240 k( 199) = ( 0.3148148 0.1817584 0.1402147), wk = 0.0029240 k( 200) = ( 0.3240741 0.1871043 0.1402147), wk = 0.0029240 k( 201) = ( 0.3333333 0.1924501 0.1402147), wk = 0.0029240 k( 202) = ( 0.3425926 0.1977959 0.1402147), wk = 0.0029240 k( 203) = ( 0.3518519 0.2031418 0.1402147), wk = 0.0029240 k( 204) = ( 0.3611111 0.2084876 0.1402147), wk = 0.0029240 k( 205) = ( 0.3703704 0.2138334 0.1402147), wk = 0.0029240 k( 206) = ( 0.3796296 0.2191793 0.1402147), wk = 0.0029240 k( 207) = ( 0.3888889 0.2245251 0.1402147), wk = 0.0029240 k( 208) = ( 0.3981481 0.2298709 0.1402147), wk = 0.0029240 k( 209) = ( 0.4074074 0.2352168 0.1402147), wk = 0.0029240 k( 210) = ( 0.4166667 0.2405626 0.1402147), wk = 0.0029240 k( 211) = ( 0.4259259 0.2459085 0.1402147), wk = 0.0029240 k( 212) = ( 0.4351852 0.2512543 0.1402147), wk = 0.0029240 k( 213) = ( 0.4444444 0.2566001 0.1402147), wk = 0.0029240 k( 214) = ( 0.4537037 0.2619460 0.1402147), wk = 0.0029240 k( 215) = ( 0.4629630 0.2672918 0.1402147), wk = 0.0029240 k( 216) = ( 0.4722222 0.2726376 0.1402147), wk = 0.0029240 k( 217) = ( 0.4814815 0.2779835 0.1402147), wk = 0.0029240 k( 218) = ( 0.4907407 0.2833293 0.1402147), wk = 0.0029240 k( 219) = ( 0.5000000 0.2886751 0.1402147), wk = 0.0029240 k( 220) = ( 0.5000000 0.2886751 0.1402147), wk = 0.0029240 k( 221) = ( 0.4946237 0.2979872 0.1402147), wk = 0.0029240 k( 222) = ( 0.4892473 0.3072993 0.1402147), wk = 0.0029240 k( 223) = ( 0.4838710 0.3166114 0.1402147), wk = 0.0029240 k( 224) = ( 0.4784946 0.3259235 0.1402147), wk = 0.0029240 k( 225) = ( 0.4731183 0.3352356 0.1402147), wk = 0.0029240 k( 226) = ( 0.4677419 0.3445477 0.1402147), wk = 0.0029240 k( 227) = ( 0.4623656 0.3538598 0.1402147), wk = 0.0029240 k( 228) = ( 0.4569893 0.3631720 0.1402147), wk = 0.0029240 k( 229) = ( 0.4516129 0.3724840 0.1402147), wk = 0.0029240 k( 230) = ( 0.4462366 0.3817961 0.1402147), wk = 0.0029240 k( 231) = ( 0.4408602 0.3911082 0.1402147), wk = 0.0029240 k( 232) = ( 0.4354839 0.4004203 0.1402147), wk = 0.0029240 k( 233) = ( 0.4301075 0.4097325 0.1402147), wk = 0.0029240 k( 234) = ( 0.4247312 0.4190445 0.1402147), wk = 0.0029240 k( 235) = ( 0.4193548 0.4283566 0.1402147), wk = 0.0029240 k( 236) = ( 0.4139785 0.4376687 0.1402147), wk = 0.0029240 k( 237) = ( 0.4086021 0.4469809 0.1402147), wk = 0.0029240 k( 238) = ( 0.4032258 0.4562930 0.1402147), wk = 0.0029240 k( 239) = ( 0.3978495 0.4656051 0.1402147), wk = 0.0029240 k( 240) = ( 0.3924731 0.4749172 0.1402147), wk = 0.0029240 k( 241) = ( 0.3870968 0.4842293 0.1402147), wk = 0.0029240 k( 242) = ( 0.3817204 0.4935414 0.1402147), wk = 0.0029240 k( 243) = ( 0.3763441 0.5028535 0.1402147), wk = 0.0029240 k( 244) = ( 0.3709677 0.5121656 0.1402147), wk = 0.0029240 k( 245) = ( 0.3655914 0.5214777 0.1402147), wk = 0.0029240 k( 246) = ( 0.3602150 0.5307898 0.1402147), wk = 0.0029240 k( 247) = ( 0.3548387 0.5401019 0.1402147), wk = 0.0029240 k( 248) = ( 0.3494624 0.5494140 0.1402147), wk = 0.0029240 k( 249) = ( 0.3440860 0.5587261 0.1402147), wk = 0.0029240 k( 250) = ( 0.3387097 0.5680382 0.1402147), wk = 0.0029240 k( 251) = ( 0.3333333 0.5773503 0.1402147), wk = 0.0029240 k( 252) = ( 0.3333333 0.5773503 0.1402147), wk = 0.0029240 k( 253) = ( 0.3279570 0.5680382 0.1402147), wk = 0.0029240 k( 254) = ( 0.3225807 0.5587261 0.1402147), wk = 0.0029240 k( 255) = ( 0.3172043 0.5494140 0.1402147), wk = 0.0029240 k( 256) = ( 0.3118280 0.5401019 0.1402147), wk = 0.0029240 k( 257) = ( 0.3064516 0.5307898 0.1402147), wk = 0.0029240 k( 258) = ( 0.3010753 0.5214777 0.1402147), wk = 0.0029240 k( 259) = ( 0.2956989 0.5121656 0.1402147), wk = 0.0029240 k( 260) = ( 0.2903226 0.5028535 0.1402147), wk = 0.0029240 k( 261) = ( 0.2849462 0.4935414 0.1402147), wk = 0.0029240 k( 262) = ( 0.2795699 0.4842293 0.1402147), wk = 0.0029240 k( 263) = ( 0.2741936 0.4749172 0.1402147), wk = 0.0029240 k( 264) = ( 0.2688172 0.4656050 0.1402147), wk = 0.0029240 k( 265) = ( 0.2634409 0.4562930 0.1402147), wk = 0.0029240 k( 266) = ( 0.2580645 0.4469809 0.1402147), wk = 0.0029240 k( 267) = ( 0.2526882 0.4376687 0.1402147), wk = 0.0029240 k( 268) = ( 0.2473118 0.4283567 0.1402147), wk = 0.0029240 k( 269) = ( 0.2419355 0.4190445 0.1402147), wk = 0.0029240 k( 270) = ( 0.2365591 0.4097324 0.1402147), wk = 0.0029240 k( 271) = ( 0.2311828 0.4004204 0.1402147), wk = 0.0029240 k( 272) = ( 0.2258064 0.3911082 0.1402147), wk = 0.0029240 k( 273) = ( 0.2204301 0.3817962 0.1402147), wk = 0.0029240 k( 274) = ( 0.2150538 0.3724840 0.1402147), wk = 0.0029240 k( 275) = ( 0.2096774 0.3631719 0.1402147), wk = 0.0029240 k( 276) = ( 0.2043011 0.3538599 0.1402147), wk = 0.0029240 k( 277) = ( 0.1989247 0.3445477 0.1402147), wk = 0.0029240 k( 278) = ( 0.1935484 0.3352356 0.1402147), wk = 0.0029240 k( 279) = ( 0.1881720 0.3259235 0.1402147), wk = 0.0029240 k( 280) = ( 0.1827957 0.3166114 0.1402147), wk = 0.0029240 k( 281) = ( 0.1774194 0.3072993 0.1402147), wk = 0.0029240 k( 282) = ( 0.1720430 0.2979872 0.1402147), wk = 0.0029240 k( 283) = ( 0.1666667 0.2886751 0.1402147), wk = 0.0029240 k( 284) = ( 0.1612903 0.2793630 0.1402147), wk = 0.0029240 k( 285) = ( 0.1559140 0.2700509 0.1402147), wk = 0.0029240 k( 286) = ( 0.1505376 0.2607388 0.1402147), wk = 0.0029240 k( 287) = ( 0.1451613 0.2514267 0.1402147), wk = 0.0029240 k( 288) = ( 0.1397849 0.2421146 0.1402147), wk = 0.0029240 k( 289) = ( 0.1344086 0.2328025 0.1402147), wk = 0.0029240 k( 290) = ( 0.1290323 0.2234904 0.1402147), wk = 0.0029240 k( 291) = ( 0.1236559 0.2141783 0.1402147), wk = 0.0029240 k( 292) = ( 0.1182796 0.2048662 0.1402147), wk = 0.0029240 k( 293) = ( 0.1129032 0.1955541 0.1402147), wk = 0.0029240 k( 294) = ( 0.1075269 0.1862420 0.1402147), wk = 0.0029240 k( 295) = ( 0.1021505 0.1769299 0.1402147), wk = 0.0029240 k( 296) = ( 0.0967742 0.1676178 0.1402147), wk = 0.0029240 k( 297) = ( 0.0913979 0.1583057 0.1402147), wk = 0.0029240 k( 298) = ( 0.0860215 0.1489936 0.1402147), wk = 0.0029240 k( 299) = ( 0.0806452 0.1396815 0.1402147), wk = 0.0029240 k( 300) = ( 0.0752688 0.1303694 0.1402147), wk = 0.0029240 k( 301) = ( 0.0698925 0.1210573 0.1402147), wk = 0.0029240 k( 302) = ( 0.0645161 0.1117452 0.1402147), wk = 0.0029240 k( 303) = ( 0.0591398 0.1024331 0.1402147), wk = 0.0029240 k( 304) = ( 0.0537634 0.0931210 0.1402147), wk = 0.0029240 k( 305) = ( 0.0483871 0.0838089 0.1402147), wk = 0.0029240 k( 306) = ( 0.0430108 0.0744968 0.1402147), wk = 0.0029240 k( 307) = ( 0.0376344 0.0651847 0.1402147), wk = 0.0029240 k( 308) = ( 0.0322581 0.0558726 0.1402147), wk = 0.0029240 k( 309) = ( 0.0268817 0.0465605 0.1402147), wk = 0.0029240 k( 310) = ( 0.0215054 0.0372484 0.1402147), wk = 0.0029240 k( 311) = ( 0.0161290 0.0279363 0.1402147), wk = 0.0029240 k( 312) = ( 0.0107527 0.0186242 0.1402147), wk = 0.0029240 k( 313) = ( 0.0053763 0.0093121 0.1402147), wk = 0.0029240 k( 314) = ( 0.0000000 0.0000000 0.1402147), wk = 0.0029240 k( 315) = ( 0.5000000 0.2886751 0.1402147), wk = 0.0029240 k( 316) = ( 0.5000000 0.2886751 0.1294290), wk = 0.0029240 k( 317) = ( 0.5000000 0.2886751 0.1186432), wk = 0.0029240 k( 318) = ( 0.5000000 0.2886751 0.1078575), wk = 0.0029240 k( 319) = ( 0.5000000 0.2886751 0.0970717), wk = 0.0029240 k( 320) = ( 0.5000000 0.2886751 0.0862860), wk = 0.0029240 k( 321) = ( 0.5000000 0.2886751 0.0755002), wk = 0.0029240 k( 322) = ( 0.5000000 0.2886751 0.0647145), wk = 0.0029240 k( 323) = ( 0.5000000 0.2886751 0.0539287), wk = 0.0029240 k( 324) = ( 0.5000000 0.2886751 0.0431430), wk = 0.0029240 k( 325) = ( 0.5000000 0.2886751 0.0323572), wk = 0.0029240 k( 326) = ( 0.5000000 0.2886751 0.0215715), wk = 0.0029240 k( 327) = ( 0.5000000 0.2886751 0.0107857), wk = 0.0029240 k( 328) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029240 k( 329) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029240 k( 330) = ( 0.3333333 0.5773503 0.0107857), wk = 0.0029240 k( 331) = ( 0.3333333 0.5773503 0.0215715), wk = 0.0029240 k( 332) = ( 0.3333333 0.5773503 0.0323572), wk = 0.0029240 k( 333) = ( 0.3333333 0.5773503 0.0431430), wk = 0.0029240 k( 334) = ( 0.3333333 0.5773503 0.0539287), wk = 0.0029240 k( 335) = ( 0.3333333 0.5773503 0.0647145), wk = 0.0029240 k( 336) = ( 0.3333333 0.5773503 0.0755002), wk = 0.0029240 k( 337) = ( 0.3333333 0.5773503 0.0862860), wk = 0.0029240 k( 338) = ( 0.3333333 0.5773503 0.0970717), wk = 0.0029240 k( 339) = ( 0.3333333 0.5773503 0.1078575), wk = 0.0029240 k( 340) = ( 0.3333333 0.5773503 0.1186432), wk = 0.0029240 k( 341) = ( 0.3333333 0.5773503 0.1294290), wk = 0.0029240 k( 342) = ( 0.3333333 0.5773503 0.1402147), wk = 0.0029240 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 2) = ( 0.0092593 0.0000000 -0.0000000), wk = 0.0029240 k( 3) = ( 0.0185185 0.0000000 -0.0000000), wk = 0.0029240 k( 4) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0029240 k( 5) = ( 0.0370370 0.0000000 -0.0000000), wk = 0.0029240 k( 6) = ( 0.0462963 0.0000000 0.0000000), wk = 0.0029240 k( 7) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0029240 k( 8) = ( 0.0648148 0.0000000 0.0000000), wk = 0.0029240 k( 9) = ( 0.0740741 0.0000000 -0.0000000), wk = 0.0029240 k( 10) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0029240 k( 11) = ( 0.0925926 0.0000000 0.0000000), wk = 0.0029240 k( 12) = ( 0.1018518 0.0000000 0.0000000), wk = 0.0029240 k( 13) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0029240 k( 14) = ( 0.1203704 0.0000000 0.0000000), wk = 0.0029240 k( 15) = ( 0.1296296 0.0000000 0.0000000), wk = 0.0029240 k( 16) = ( 0.1388889 0.0000000 -0.0000000), wk = 0.0029240 k( 17) = ( 0.1481482 0.0000000 0.0000000), wk = 0.0029240 k( 18) = ( 0.1574074 0.0000000 0.0000000), wk = 0.0029240 k( 19) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0029240 k( 20) = ( 0.1759259 0.0000000 -0.0000000), wk = 0.0029240 k( 21) = ( 0.1851852 0.0000000 -0.0000000), wk = 0.0029240 k( 22) = ( 0.1944444 0.0000000 0.0000000), wk = 0.0029240 k( 23) = ( 0.2037037 0.0000000 0.0000000), wk = 0.0029240 k( 24) = ( 0.2129630 0.0000000 0.0000000), wk = 0.0029240 k( 25) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0029240 k( 26) = ( 0.2314815 0.0000000 -0.0000000), wk = 0.0029240 k( 27) = ( 0.2407407 0.0000000 0.0000000), wk = 0.0029240 k( 28) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0029240 k( 29) = ( 0.2592593 0.0000000 0.0000000), wk = 0.0029240 k( 30) = ( 0.2685185 0.0000000 -0.0000000), wk = 0.0029240 k( 31) = ( 0.2777778 0.0000000 -0.0000000), wk = 0.0029240 k( 32) = ( 0.2870370 0.0000000 0.0000000), wk = 0.0029240 k( 33) = ( 0.2962963 0.0000000 0.0000000), wk = 0.0029240 k( 34) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0029240 k( 35) = ( 0.3148148 0.0000000 -0.0000000), wk = 0.0029240 k( 36) = ( 0.3240741 0.0000000 0.0000000), wk = 0.0029240 k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0029240 k( 38) = ( 0.3425926 0.0000000 0.0000000), wk = 0.0029240 k( 39) = ( 0.3518519 0.0000000 -0.0000000), wk = 0.0029240 k( 40) = ( 0.3611111 0.0000000 0.0000000), wk = 0.0029240 k( 41) = ( 0.3703704 0.0000000 0.0000000), wk = 0.0029240 k( 42) = ( 0.3796296 0.0000000 0.0000000), wk = 0.0029240 k( 43) = ( 0.3888889 0.0000000 0.0000000), wk = 0.0029240 k( 44) = ( 0.3981481 0.0000000 0.0000000), wk = 0.0029240 k( 45) = ( 0.4074074 0.0000000 0.0000000), wk = 0.0029240 k( 46) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0029240 k( 47) = ( 0.4259259 0.0000000 -0.0000000), wk = 0.0029240 k( 48) = ( 0.4351852 0.0000000 0.0000000), wk = 0.0029240 k( 49) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0029240 k( 50) = ( 0.4537037 0.0000000 0.0000000), wk = 0.0029240 k( 51) = ( 0.4629630 0.0000000 -0.0000000), wk = 0.0029240 k( 52) = ( 0.4722222 0.0000000 -0.0000000), wk = 0.0029240 k( 53) = ( 0.4814815 0.0000000 0.0000000), wk = 0.0029240 k( 54) = ( 0.4907407 0.0000000 0.0000000), wk = 0.0029240 k( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 56) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 57) = ( 0.4946237 0.0107527 0.0000000), wk = 0.0029240 k( 58) = ( 0.4892473 0.0215054 0.0000000), wk = 0.0029240 k( 59) = ( 0.4838710 0.0322581 0.0000000), wk = 0.0029240 k( 60) = ( 0.4784946 0.0430108 0.0000000), wk = 0.0029240 k( 61) = ( 0.4731183 0.0537634 0.0000000), wk = 0.0029240 k( 62) = ( 0.4677419 0.0645161 0.0000000), wk = 0.0029240 k( 63) = ( 0.4623656 0.0752688 0.0000000), wk = 0.0029240 k( 64) = ( 0.4569893 0.0860215 0.0000000), wk = 0.0029240 k( 65) = ( 0.4516129 0.0967742 -0.0000000), wk = 0.0029240 k( 66) = ( 0.4462366 0.1075269 0.0000000), wk = 0.0029240 k( 67) = ( 0.4408602 0.1182796 -0.0000000), wk = 0.0029240 k( 68) = ( 0.4354839 0.1290323 0.0000000), wk = 0.0029240 k( 69) = ( 0.4301075 0.1397850 -0.0000000), wk = 0.0029240 k( 70) = ( 0.4247312 0.1505376 0.0000000), wk = 0.0029240 k( 71) = ( 0.4193548 0.1612903 0.0000000), wk = 0.0029240 k( 72) = ( 0.4139785 0.1720430 -0.0000000), wk = 0.0029240 k( 73) = ( 0.4086021 0.1827957 -0.0000000), wk = 0.0029240 k( 74) = ( 0.4032258 0.1935484 -0.0000000), wk = 0.0029240 k( 75) = ( 0.3978495 0.2043011 0.0000000), wk = 0.0029240 k( 76) = ( 0.3924731 0.2150538 0.0000000), wk = 0.0029240 k( 77) = ( 0.3870968 0.2258064 -0.0000000), wk = 0.0029240 k( 78) = ( 0.3817204 0.2365591 0.0000000), wk = 0.0029240 k( 79) = ( 0.3763441 0.2473118 0.0000000), wk = 0.0029240 k( 80) = ( 0.3709677 0.2580645 0.0000000), wk = 0.0029240 k( 81) = ( 0.3655914 0.2688172 0.0000000), wk = 0.0029240 k( 82) = ( 0.3602150 0.2795699 -0.0000000), wk = 0.0029240 k( 83) = ( 0.3548387 0.2903226 0.0000000), wk = 0.0029240 k( 84) = ( 0.3494624 0.3010753 -0.0000000), wk = 0.0029240 k( 85) = ( 0.3440860 0.3118280 0.0000000), wk = 0.0029240 k( 86) = ( 0.3387097 0.3225807 0.0000000), wk = 0.0029240 k( 87) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029240 k( 88) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029240 k( 89) = ( 0.3279570 0.3279570 0.0000000), wk = 0.0029240 k( 90) = ( 0.3225807 0.3225807 -0.0000000), wk = 0.0029240 k( 91) = ( 0.3172043 0.3172043 -0.0000000), wk = 0.0029240 k( 92) = ( 0.3118280 0.3118280 -0.0000000), wk = 0.0029240 k( 93) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0029240 k( 94) = ( 0.3010753 0.3010753 0.0000000), wk = 0.0029240 k( 95) = ( 0.2956989 0.2956989 -0.0000000), wk = 0.0029240 k( 96) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0029240 k( 97) = ( 0.2849462 0.2849462 0.0000000), wk = 0.0029240 k( 98) = ( 0.2795699 0.2795699 -0.0000000), wk = 0.0029240 k( 99) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0029240 k( 100) = ( 0.2688172 0.2688172 -0.0000000), wk = 0.0029240 k( 101) = ( 0.2634409 0.2634409 -0.0000000), wk = 0.0029240 k( 102) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0029240 k( 103) = ( 0.2526882 0.2526882 0.0000000), wk = 0.0029240 k( 104) = ( 0.2473118 0.2473118 0.0000000), wk = 0.0029240 k( 105) = ( 0.2419355 0.2419355 0.0000000), wk = 0.0029240 k( 106) = ( 0.2365591 0.2365591 -0.0000000), wk = 0.0029240 k( 107) = ( 0.2311828 0.2311828 0.0000000), wk = 0.0029240 k( 108) = ( 0.2258064 0.2258065 -0.0000000), wk = 0.0029240 k( 109) = ( 0.2204301 0.2204301 0.0000000), wk = 0.0029240 k( 110) = ( 0.2150538 0.2150538 -0.0000000), wk = 0.0029240 k( 111) = ( 0.2096774 0.2096774 0.0000000), wk = 0.0029240 k( 112) = ( 0.2043011 0.2043011 -0.0000000), wk = 0.0029240 k( 113) = ( 0.1989247 0.1989247 -0.0000000), wk = 0.0029240 k( 114) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0029240 k( 115) = ( 0.1881720 0.1881720 0.0000000), wk = 0.0029240 k( 116) = ( 0.1827957 0.1827957 -0.0000000), wk = 0.0029240 k( 117) = ( 0.1774194 0.1774194 -0.0000000), wk = 0.0029240 k( 118) = ( 0.1720430 0.1720430 0.0000000), wk = 0.0029240 k( 119) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0029240 k( 120) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0029240 k( 121) = ( 0.1559140 0.1559140 -0.0000000), wk = 0.0029240 k( 122) = ( 0.1505376 0.1505376 -0.0000000), wk = 0.0029240 k( 123) = ( 0.1451613 0.1451613 0.0000000), wk = 0.0029240 k( 124) = ( 0.1397849 0.1397850 -0.0000000), wk = 0.0029240 k( 125) = ( 0.1344086 0.1344086 -0.0000000), wk = 0.0029240 k( 126) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0029240 k( 127) = ( 0.1236559 0.1236559 0.0000000), wk = 0.0029240 k( 128) = ( 0.1182796 0.1182796 -0.0000000), wk = 0.0029240 k( 129) = ( 0.1129032 0.1129032 0.0000000), wk = 0.0029240 k( 130) = ( 0.1075269 0.1075269 -0.0000000), wk = 0.0029240 k( 131) = ( 0.1021505 0.1021505 -0.0000000), wk = 0.0029240 k( 132) = ( 0.0967742 0.0967742 0.0000000), wk = 0.0029240 k( 133) = ( 0.0913979 0.0913978 -0.0000000), wk = 0.0029240 k( 134) = ( 0.0860215 0.0860215 0.0000000), wk = 0.0029240 k( 135) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0029240 k( 136) = ( 0.0752688 0.0752688 -0.0000000), wk = 0.0029240 k( 137) = ( 0.0698925 0.0698925 0.0000000), wk = 0.0029240 k( 138) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0029240 k( 139) = ( 0.0591398 0.0591398 0.0000000), wk = 0.0029240 k( 140) = ( 0.0537634 0.0537634 -0.0000000), wk = 0.0029240 k( 141) = ( 0.0483871 0.0483871 0.0000000), wk = 0.0029240 k( 142) = ( 0.0430108 0.0430108 0.0000000), wk = 0.0029240 k( 143) = ( 0.0376344 0.0376344 -0.0000000), wk = 0.0029240 k( 144) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0029240 k( 145) = ( 0.0268817 0.0268817 -0.0000000), wk = 0.0029240 k( 146) = ( 0.0215054 0.0215054 0.0000000), wk = 0.0029240 k( 147) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0029240 k( 148) = ( 0.0107527 0.0107527 0.0000000), wk = 0.0029240 k( 149) = ( 0.0053763 0.0053763 -0.0000000), wk = 0.0029240 k( 150) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 151) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029240 k( 152) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029240 k( 153) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029240 k( 154) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029240 k( 155) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0029240 k( 156) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029240 k( 157) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029240 k( 158) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029240 k( 159) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029240 k( 160) = ( 0.0000000 0.0000000 0.3461539), wk = 0.0029240 k( 161) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029240 k( 162) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029240 k( 163) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029240 k( 164) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 165) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 166) = ( 0.0092593 0.0000000 0.5000000), wk = 0.0029240 k( 167) = ( 0.0185185 0.0000000 0.5000000), wk = 0.0029240 k( 168) = ( 0.0277778 0.0000000 0.5000000), wk = 0.0029240 k( 169) = ( 0.0370370 0.0000000 0.5000000), wk = 0.0029240 k( 170) = ( 0.0462963 0.0000000 0.5000000), wk = 0.0029240 k( 171) = ( 0.0555556 0.0000000 0.5000000), wk = 0.0029240 k( 172) = ( 0.0648148 0.0000000 0.5000000), wk = 0.0029240 k( 173) = ( 0.0740741 0.0000000 0.5000000), wk = 0.0029240 k( 174) = ( 0.0833333 0.0000000 0.5000000), wk = 0.0029240 k( 175) = ( 0.0925926 0.0000000 0.5000000), wk = 0.0029240 k( 176) = ( 0.1018518 0.0000000 0.5000000), wk = 0.0029240 k( 177) = ( 0.1111111 0.0000000 0.5000000), wk = 0.0029240 k( 178) = ( 0.1203704 0.0000000 0.5000000), wk = 0.0029240 k( 179) = ( 0.1296296 0.0000000 0.5000000), wk = 0.0029240 k( 180) = ( 0.1388889 0.0000000 0.5000000), wk = 0.0029240 k( 181) = ( 0.1481482 0.0000000 0.5000000), wk = 0.0029240 k( 182) = ( 0.1574074 0.0000000 0.5000000), wk = 0.0029240 k( 183) = ( 0.1666667 0.0000000 0.5000000), wk = 0.0029240 k( 184) = ( 0.1759259 0.0000000 0.5000000), wk = 0.0029240 k( 185) = ( 0.1851852 0.0000000 0.5000000), wk = 0.0029240 k( 186) = ( 0.1944444 0.0000000 0.5000000), wk = 0.0029240 k( 187) = ( 0.2037037 0.0000000 0.5000000), wk = 0.0029240 k( 188) = ( 0.2129630 0.0000000 0.5000000), wk = 0.0029240 k( 189) = ( 0.2222222 0.0000000 0.5000000), wk = 0.0029240 k( 190) = ( 0.2314815 0.0000000 0.5000000), wk = 0.0029240 k( 191) = ( 0.2407407 0.0000000 0.5000000), wk = 0.0029240 k( 192) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0029240 k( 193) = ( 0.2592593 0.0000000 0.5000000), wk = 0.0029240 k( 194) = ( 0.2685185 0.0000000 0.5000000), wk = 0.0029240 k( 195) = ( 0.2777778 0.0000000 0.5000000), wk = 0.0029240 k( 196) = ( 0.2870370 0.0000000 0.5000000), wk = 0.0029240 k( 197) = ( 0.2962963 0.0000000 0.5000000), wk = 0.0029240 k( 198) = ( 0.3055556 0.0000000 0.5000000), wk = 0.0029240 k( 199) = ( 0.3148148 0.0000000 0.5000000), wk = 0.0029240 k( 200) = ( 0.3240741 0.0000000 0.5000000), wk = 0.0029240 k( 201) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0029240 k( 202) = ( 0.3425926 0.0000000 0.5000000), wk = 0.0029240 k( 203) = ( 0.3518519 0.0000000 0.5000000), wk = 0.0029240 k( 204) = ( 0.3611111 0.0000000 0.5000000), wk = 0.0029240 k( 205) = ( 0.3703704 0.0000000 0.5000000), wk = 0.0029240 k( 206) = ( 0.3796296 0.0000000 0.5000000), wk = 0.0029240 k( 207) = ( 0.3888889 0.0000000 0.5000000), wk = 0.0029240 k( 208) = ( 0.3981481 0.0000000 0.5000000), wk = 0.0029240 k( 209) = ( 0.4074074 0.0000000 0.5000000), wk = 0.0029240 k( 210) = ( 0.4166667 0.0000000 0.5000000), wk = 0.0029240 k( 211) = ( 0.4259259 0.0000000 0.5000000), wk = 0.0029240 k( 212) = ( 0.4351852 0.0000000 0.5000000), wk = 0.0029240 k( 213) = ( 0.4444444 0.0000000 0.5000000), wk = 0.0029240 k( 214) = ( 0.4537037 0.0000000 0.5000000), wk = 0.0029240 k( 215) = ( 0.4629630 0.0000000 0.5000000), wk = 0.0029240 k( 216) = ( 0.4722222 0.0000000 0.5000000), wk = 0.0029240 k( 217) = ( 0.4814815 0.0000000 0.5000000), wk = 0.0029240 k( 218) = ( 0.4907407 0.0000000 0.5000000), wk = 0.0029240 k( 219) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029240 k( 220) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029240 k( 221) = ( 0.4946237 0.0107527 0.5000000), wk = 0.0029240 k( 222) = ( 0.4892473 0.0215054 0.5000000), wk = 0.0029240 k( 223) = ( 0.4838710 0.0322581 0.5000000), wk = 0.0029240 k( 224) = ( 0.4784946 0.0430108 0.5000000), wk = 0.0029240 k( 225) = ( 0.4731183 0.0537634 0.5000000), wk = 0.0029240 k( 226) = ( 0.4677419 0.0645161 0.5000000), wk = 0.0029240 k( 227) = ( 0.4623656 0.0752688 0.5000000), wk = 0.0029240 k( 228) = ( 0.4569893 0.0860215 0.5000000), wk = 0.0029240 k( 229) = ( 0.4516129 0.0967742 0.5000000), wk = 0.0029240 k( 230) = ( 0.4462366 0.1075269 0.5000000), wk = 0.0029240 k( 231) = ( 0.4408602 0.1182796 0.5000000), wk = 0.0029240 k( 232) = ( 0.4354839 0.1290323 0.5000000), wk = 0.0029240 k( 233) = ( 0.4301075 0.1397850 0.5000000), wk = 0.0029240 k( 234) = ( 0.4247312 0.1505376 0.5000000), wk = 0.0029240 k( 235) = ( 0.4193548 0.1612903 0.5000000), wk = 0.0029240 k( 236) = ( 0.4139785 0.1720430 0.5000000), wk = 0.0029240 k( 237) = ( 0.4086021 0.1827957 0.5000000), wk = 0.0029240 k( 238) = ( 0.4032258 0.1935484 0.5000000), wk = 0.0029240 k( 239) = ( 0.3978495 0.2043011 0.5000000), wk = 0.0029240 k( 240) = ( 0.3924731 0.2150538 0.5000000), wk = 0.0029240 k( 241) = ( 0.3870968 0.2258064 0.5000000), wk = 0.0029240 k( 242) = ( 0.3817204 0.2365591 0.5000000), wk = 0.0029240 k( 243) = ( 0.3763441 0.2473118 0.5000000), wk = 0.0029240 k( 244) = ( 0.3709677 0.2580645 0.5000000), wk = 0.0029240 k( 245) = ( 0.3655914 0.2688172 0.5000000), wk = 0.0029240 k( 246) = ( 0.3602150 0.2795699 0.5000000), wk = 0.0029240 k( 247) = ( 0.3548387 0.2903226 0.5000000), wk = 0.0029240 k( 248) = ( 0.3494624 0.3010753 0.5000000), wk = 0.0029240 k( 249) = ( 0.3440860 0.3118280 0.5000000), wk = 0.0029240 k( 250) = ( 0.3387097 0.3225807 0.5000000), wk = 0.0029240 k( 251) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029240 k( 252) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029240 k( 253) = ( 0.3279570 0.3279570 0.5000000), wk = 0.0029240 k( 254) = ( 0.3225807 0.3225807 0.5000000), wk = 0.0029240 k( 255) = ( 0.3172043 0.3172043 0.5000000), wk = 0.0029240 k( 256) = ( 0.3118280 0.3118280 0.5000000), wk = 0.0029240 k( 257) = ( 0.3064516 0.3064516 0.5000000), wk = 0.0029240 k( 258) = ( 0.3010753 0.3010753 0.5000000), wk = 0.0029240 k( 259) = ( 0.2956989 0.2956989 0.5000000), wk = 0.0029240 k( 260) = ( 0.2903226 0.2903226 0.5000000), wk = 0.0029240 k( 261) = ( 0.2849462 0.2849462 0.5000000), wk = 0.0029240 k( 262) = ( 0.2795699 0.2795699 0.5000000), wk = 0.0029240 k( 263) = ( 0.2741936 0.2741936 0.5000000), wk = 0.0029240 k( 264) = ( 0.2688172 0.2688172 0.5000000), wk = 0.0029240 k( 265) = ( 0.2634409 0.2634409 0.5000000), wk = 0.0029240 k( 266) = ( 0.2580645 0.2580645 0.5000000), wk = 0.0029240 k( 267) = ( 0.2526882 0.2526882 0.5000000), wk = 0.0029240 k( 268) = ( 0.2473118 0.2473118 0.5000000), wk = 0.0029240 k( 269) = ( 0.2419355 0.2419355 0.5000000), wk = 0.0029240 k( 270) = ( 0.2365591 0.2365591 0.5000000), wk = 0.0029240 k( 271) = ( 0.2311828 0.2311828 0.5000000), wk = 0.0029240 k( 272) = ( 0.2258064 0.2258065 0.5000000), wk = 0.0029240 k( 273) = ( 0.2204301 0.2204301 0.5000000), wk = 0.0029240 k( 274) = ( 0.2150538 0.2150538 0.5000000), wk = 0.0029240 k( 275) = ( 0.2096774 0.2096774 0.5000000), wk = 0.0029240 k( 276) = ( 0.2043011 0.2043011 0.5000000), wk = 0.0029240 k( 277) = ( 0.1989247 0.1989247 0.5000000), wk = 0.0029240 k( 278) = ( 0.1935484 0.1935484 0.5000000), wk = 0.0029240 k( 279) = ( 0.1881720 0.1881720 0.5000000), wk = 0.0029240 k( 280) = ( 0.1827957 0.1827957 0.5000000), wk = 0.0029240 k( 281) = ( 0.1774194 0.1774194 0.5000000), wk = 0.0029240 k( 282) = ( 0.1720430 0.1720430 0.5000000), wk = 0.0029240 k( 283) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029240 k( 284) = ( 0.1612903 0.1612903 0.5000000), wk = 0.0029240 k( 285) = ( 0.1559140 0.1559140 0.5000000), wk = 0.0029240 k( 286) = ( 0.1505376 0.1505376 0.5000000), wk = 0.0029240 k( 287) = ( 0.1451613 0.1451613 0.5000000), wk = 0.0029240 k( 288) = ( 0.1397849 0.1397850 0.5000000), wk = 0.0029240 k( 289) = ( 0.1344086 0.1344086 0.5000000), wk = 0.0029240 k( 290) = ( 0.1290323 0.1290323 0.5000000), wk = 0.0029240 k( 291) = ( 0.1236559 0.1236559 0.5000000), wk = 0.0029240 k( 292) = ( 0.1182796 0.1182796 0.5000000), wk = 0.0029240 k( 293) = ( 0.1129032 0.1129032 0.5000000), wk = 0.0029240 k( 294) = ( 0.1075269 0.1075269 0.5000000), wk = 0.0029240 k( 295) = ( 0.1021505 0.1021505 0.5000000), wk = 0.0029240 k( 296) = ( 0.0967742 0.0967742 0.5000000), wk = 0.0029240 k( 297) = ( 0.0913979 0.0913978 0.5000000), wk = 0.0029240 k( 298) = ( 0.0860215 0.0860215 0.5000000), wk = 0.0029240 k( 299) = ( 0.0806452 0.0806452 0.5000000), wk = 0.0029240 k( 300) = ( 0.0752688 0.0752688 0.5000000), wk = 0.0029240 k( 301) = ( 0.0698925 0.0698925 0.5000000), wk = 0.0029240 k( 302) = ( 0.0645161 0.0645161 0.5000000), wk = 0.0029240 k( 303) = ( 0.0591398 0.0591398 0.5000000), wk = 0.0029240 k( 304) = ( 0.0537634 0.0537634 0.5000000), wk = 0.0029240 k( 305) = ( 0.0483871 0.0483871 0.5000000), wk = 0.0029240 k( 306) = ( 0.0430108 0.0430108 0.5000000), wk = 0.0029240 k( 307) = ( 0.0376344 0.0376344 0.5000000), wk = 0.0029240 k( 308) = ( 0.0322581 0.0322581 0.5000000), wk = 0.0029240 k( 309) = ( 0.0268817 0.0268817 0.5000000), wk = 0.0029240 k( 310) = ( 0.0215054 0.0215054 0.5000000), wk = 0.0029240 k( 311) = ( 0.0161290 0.0161290 0.5000000), wk = 0.0029240 k( 312) = ( 0.0107527 0.0107527 0.5000000), wk = 0.0029240 k( 313) = ( 0.0053763 0.0053763 0.5000000), wk = 0.0029240 k( 314) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029240 k( 315) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029240 k( 316) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0029240 k( 317) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0029240 k( 318) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0029240 k( 319) = ( 0.5000000 0.0000000 0.3461539), wk = 0.0029240 k( 320) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0029240 k( 321) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0029240 k( 322) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0029240 k( 323) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0029240 k( 324) = ( 0.5000000 0.0000000 0.1538461), wk = 0.0029240 k( 325) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0029240 k( 326) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0029240 k( 327) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0029240 k( 328) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029240 k( 329) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029240 k( 330) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0029240 k( 331) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0029240 k( 332) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0029240 k( 333) = ( 0.3333333 0.3333333 0.1538462), wk = 0.0029240 k( 334) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0029240 k( 335) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0029240 k( 336) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0029240 k( 337) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0029240 k( 338) = ( 0.3333333 0.3333333 0.3461539), wk = 0.0029240 k( 339) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0029240 k( 340) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0029240 k( 341) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0029240 k( 342) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029240 Dense grid: 81467 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 38953 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 266, 44) NL pseudopotentials 0.32 Mb ( 133, 160) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.01 Mb ( 1054) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 266, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.21 Mb ( 160, 2, 44) The potential is recalculated from file : ./Zr2CS.save/charge-density.dat Starting wfc are 104 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 4.2 secs Computing kpt #: 5 total cpu time spent up to now is 4.8 secs Computing kpt #: 6 total cpu time spent up to now is 5.5 secs Computing kpt #: 7 total cpu time spent up to now is 6.2 secs Computing kpt #: 8 total cpu time spent up to now is 6.9 secs Computing kpt #: 9 total cpu time spent up to now is 7.8 secs Computing kpt #: 10 total cpu time spent up to now is 8.6 secs Computing kpt #: 11 total cpu time spent up to now is 9.5 secs Computing kpt #: 12 total cpu time spent up to now is 10.4 secs Computing kpt #: 13 total cpu time spent up to now is 11.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 12.9 secs Computing kpt #: 16 total cpu time spent up to now is 13.7 secs Computing kpt #: 17 total cpu time spent up to now is 14.5 secs Computing kpt #: 18 total cpu time spent up to now is 15.0 secs Computing kpt #: 19 total cpu time spent up to now is 15.7 secs Computing kpt #: 20 total cpu time spent up to now is 16.4 secs Computing kpt #: 21 total cpu time spent up to now is 17.1 secs Computing kpt #: 22 total cpu time spent up to now is 17.6 secs Computing kpt #: 23 total cpu time spent up to now is 18.3 secs Computing kpt #: 24 total cpu time spent up to now is 18.8 secs Computing kpt #: 25 total cpu time spent up to now is 19.4 secs Computing kpt #: 26 total cpu time spent up to now is 20.0 secs Computing kpt #: 27 total cpu time spent up to now is 20.5 secs Computing kpt #: 28 total cpu time spent up to now is 21.1 secs Computing kpt #: 29 total cpu time spent up to now is 21.7 secs Computing kpt #: 30 total cpu time spent up to now is 22.2 secs Computing kpt #: 31 total cpu time spent up to now is 22.8 secs Computing kpt #: 32 total cpu time spent up to now is 23.5 secs Computing kpt #: 33 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 24.9 secs Computing kpt #: 34 total cpu time spent up to now is 25.7 secs Computing kpt #: 35 total cpu time spent up to now is 26.5 secs Computing kpt #: 36 total cpu time spent up to now is 27.2 secs Computing kpt #: 37 total cpu time spent up to now is 28.0 secs Computing kpt #: 38 total cpu time spent up to now is 28.8 secs Computing kpt #: 39 total cpu time spent up to now is 29.5 secs Computing kpt #: 40 total cpu time spent up to now is 30.3 secs Computing kpt #: 41 total cpu time spent up to now is 31.0 secs Computing kpt #: 42 total cpu time spent up to now is 31.8 secs Computing kpt #: 43 total cpu time spent up to now is 32.6 secs Computing kpt #: 44 total cpu time spent up to now is 33.3 secs Computing kpt #: 45 total cpu time spent up to now is 34.1 secs Computing kpt #: 46 total cpu time spent up to now is 34.8 secs Computing kpt #: 47 total cpu time spent up to now is 35.6 secs Computing kpt #: 48 total cpu time spent up to now is 36.4 secs Computing kpt #: 49 total cpu time spent up to now is 37.2 secs Computing kpt #: 50 total cpu time spent up to now is 38.0 secs Computing kpt #: 51 total cpu time spent up to now is 39.0 secs Computing kpt #: 52 total cpu time spent up to now is 40.3 secs Computing kpt #: 53 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 41.7 secs Computing kpt #: 54 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 43.1 secs Computing kpt #: 55 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 44.7 secs Computing kpt #: 56 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 46.1 secs Computing kpt #: 57 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 47.5 secs Computing kpt #: 58 total cpu time spent up to now is 48.7 secs Computing kpt #: 59 total cpu time spent up to now is 49.5 secs Computing kpt #: 60 total cpu time spent up to now is 50.2 secs Computing kpt #: 61 total cpu time spent up to now is 50.9 secs Computing kpt #: 62 total cpu time spent up to now is 51.7 secs Computing kpt #: 63 total cpu time spent up to now is 52.4 secs Computing kpt #: 64 total cpu time spent up to now is 53.2 secs Computing kpt #: 65 total cpu time spent up to now is 54.2 secs Computing kpt #: 66 total cpu time spent up to now is 55.4 secs Computing kpt #: 67 total cpu time spent up to now is 56.5 secs Computing kpt #: 68 total cpu time spent up to now is 57.6 secs Computing kpt #: 69 total cpu time spent up to now is 58.6 secs Computing kpt #: 70 total cpu time spent up to now is 59.6 secs Computing kpt #: 71 total cpu time spent up to now is 60.3 secs Computing kpt #: 72 total cpu time spent up to now is 60.9 secs Computing kpt #: 73 total cpu time spent up to now is 61.5 secs Computing kpt #: 74 total cpu time spent up to now is 62.0 secs Computing kpt #: 75 total cpu time spent up to now is 62.6 secs Computing kpt #: 76 total cpu time spent up to now is 63.1 secs Computing kpt #: 77 total cpu time spent up to now is 63.7 secs Computing kpt #: 78 total cpu time spent up to now is 64.2 secs Computing kpt #: 79 total cpu time spent up to now is 64.8 secs Computing kpt #: 80 total cpu time spent up to now is 65.3 secs Computing kpt #: 81 total cpu time spent up to now is 65.8 secs Computing kpt #: 82 total cpu time spent up to now is 66.4 secs Computing kpt #: 83 total cpu time spent up to now is 66.9 secs Computing kpt #: 84 total cpu time spent up to now is 67.5 secs Computing kpt #: 85 total cpu time spent up to now is 68.0 secs Computing kpt #: 86 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 69.3 secs Computing kpt #: 87 total cpu time spent up to now is 69.9 secs Computing kpt #: 88 total cpu time spent up to now is 70.4 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 71.7 secs Computing kpt #: 90 total cpu time spent up to now is 72.3 secs Computing kpt #: 91 total cpu time spent up to now is 72.9 secs Computing kpt #: 92 total cpu time spent up to now is 73.4 secs Computing kpt #: 93 total cpu time spent up to now is 74.0 secs Computing kpt #: 94 total cpu time spent up to now is 74.5 secs Computing kpt #: 95 total cpu time spent up to now is 75.0 secs Computing kpt #: 96 total cpu time spent up to now is 75.6 secs Computing kpt #: 97 total cpu time spent up to now is 76.1 secs Computing kpt #: 98 total cpu time spent up to now is 76.6 secs Computing kpt #: 99 total cpu time spent up to now is 77.1 secs Computing kpt #: 100 total cpu time spent up to now is 77.6 secs Computing kpt #: 101 total cpu time spent up to now is 78.1 secs Computing kpt #: 102 total cpu time spent up to now is 78.6 secs Computing kpt #: 103 total cpu time spent up to now is 79.0 secs Computing kpt #: 104 total cpu time spent up to now is 79.5 secs Computing kpt #: 105 total cpu time spent up to now is 80.0 secs Computing kpt #: 106 total cpu time spent up to now is 80.5 secs Computing kpt #: 107 total cpu time spent up to now is 81.0 secs Computing kpt #: 108 total cpu time spent up to now is 81.5 secs Computing kpt #: 109 total cpu time spent up to now is 82.0 secs Computing kpt #: 110 total cpu time spent up to now is 82.6 secs Computing kpt #: 111 total cpu time spent up to now is 83.1 secs Computing kpt #: 112 total cpu time spent up to now is 83.7 secs Computing kpt #: 113 total cpu time spent up to now is 84.6 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 86.0 secs Computing kpt #: 115 total cpu time spent up to now is 86.6 secs Computing kpt #: 116 total cpu time spent up to now is 87.3 secs Computing kpt #: 117 total cpu time spent up to now is 87.9 secs Computing kpt #: 118 total cpu time spent up to now is 88.5 secs Computing kpt #: 119 total cpu time spent up to now is 89.1 secs Computing kpt #: 120 total cpu time spent up to now is 89.7 secs Computing kpt #: 121 total cpu time spent up to now is 90.3 secs Computing kpt #: 122 total cpu time spent up to now is 90.8 secs Computing kpt #: 123 total cpu time spent up to now is 91.4 secs Computing kpt #: 124 total cpu time spent up to now is 91.9 secs Computing kpt #: 125 total cpu time spent up to now is 92.5 secs Computing kpt #: 126 total cpu time spent up to now is 93.0 secs Computing kpt #: 127 total cpu time spent up to now is 93.6 secs Computing kpt #: 128 total cpu time spent up to now is 94.2 secs Computing kpt #: 129 total cpu time spent up to now is 94.7 secs Computing kpt #: 130 total cpu time spent up to now is 95.3 secs Computing kpt #: 131 total cpu time spent up to now is 95.8 secs Computing kpt #: 132 total cpu time spent up to now is 96.4 secs Computing kpt #: 133 total cpu time spent up to now is 97.0 secs Computing kpt #: 134 total cpu time spent up to now is 97.7 secs Computing kpt #: 135 total cpu time spent up to now is 98.3 secs Computing kpt #: 136 total cpu time spent up to now is 98.9 secs Computing kpt #: 137 total cpu time spent up to now is 99.6 secs Computing kpt #: 138 total cpu time spent up to now is 100.3 secs Computing kpt #: 139 total cpu time spent up to now is 101.0 secs Computing kpt #: 140 total cpu time spent up to now is 101.8 secs Computing kpt #: 141 total cpu time spent up to now is 102.6 secs Computing kpt #: 142 total cpu time spent up to now is 103.3 secs Computing kpt #: 143 total cpu time spent up to now is 104.1 secs Computing kpt #: 144 total cpu time spent up to now is 104.9 secs Computing kpt #: 145 total cpu time spent up to now is 105.6 secs Computing kpt #: 146 total cpu time spent up to now is 106.3 secs Computing kpt #: 147 total cpu time spent up to now is 106.9 secs Computing kpt #: 148 total cpu time spent up to now is 107.4 secs Computing kpt #: 149 total cpu time spent up to now is 107.9 secs Computing kpt #: 150 total cpu time spent up to now is 108.5 secs Computing kpt #: 151 total cpu time spent up to now is 109.0 secs Computing kpt #: 152 total cpu time spent up to now is 109.5 secs Computing kpt #: 153 total cpu time spent up to now is 110.1 secs Computing kpt #: 154 total cpu time spent up to now is 110.6 secs Computing kpt #: 155 total cpu time spent up to now is 111.2 secs Computing kpt #: 156 total cpu time spent up to now is 111.7 secs Computing kpt #: 157 total cpu time spent up to now is 112.3 secs Computing kpt #: 158 total cpu time spent up to now is 112.8 secs Computing kpt #: 159 total cpu time spent up to now is 113.3 secs Computing kpt #: 160 total cpu time spent up to now is 113.8 secs Computing kpt #: 161 total cpu time spent up to now is 114.3 secs Computing kpt #: 162 total cpu time spent up to now is 114.8 secs Computing kpt #: 163 total cpu time spent up to now is 115.3 secs Computing kpt #: 164 total cpu time spent up to now is 115.8 secs Computing kpt #: 165 total cpu time spent up to now is 116.2 secs Computing kpt #: 166 total cpu time spent up to now is 116.7 secs Computing kpt #: 167 total cpu time spent up to now is 117.2 secs Computing kpt #: 168 total cpu time spent up to now is 117.7 secs Computing kpt #: 169 total cpu time spent up to now is 118.2 secs Computing kpt #: 170 total cpu time spent up to now is 118.6 secs Computing kpt #: 171 total cpu time spent up to now is 119.1 secs Computing kpt #: 172 total cpu time spent up to now is 119.6 secs Computing kpt #: 173 total cpu time spent up to now is 120.1 secs Computing kpt #: 174 total cpu time spent up to now is 120.5 secs Computing kpt #: 175 total cpu time spent up to now is 121.0 secs Computing kpt #: 176 total cpu time spent up to now is 121.5 secs Computing kpt #: 177 total cpu time spent up to now is 122.0 secs Computing kpt #: 178 total cpu time spent up to now is 122.5 secs Computing kpt #: 179 total cpu time spent up to now is 122.9 secs Computing kpt #: 180 total cpu time spent up to now is 123.4 secs Computing kpt #: 181 total cpu time spent up to now is 123.9 secs Computing kpt #: 182 total cpu time spent up to now is 124.4 secs Computing kpt #: 183 total cpu time spent up to now is 124.9 secs Computing kpt #: 184 total cpu time spent up to now is 125.4 secs Computing kpt #: 185 total cpu time spent up to now is 125.9 secs Computing kpt #: 186 total cpu time spent up to now is 126.5 secs Computing kpt #: 187 total cpu time spent up to now is 127.0 secs Computing kpt #: 188 total cpu time spent up to now is 127.5 secs Computing kpt #: 189 total cpu time spent up to now is 128.0 secs Computing kpt #: 190 total cpu time spent up to now is 128.6 secs Computing kpt #: 191 total cpu time spent up to now is 129.1 secs Computing kpt #: 192 total cpu time spent up to now is 129.6 secs Computing kpt #: 193 total cpu time spent up to now is 130.2 secs Computing kpt #: 194 total cpu time spent up to now is 130.7 secs Computing kpt #: 195 total cpu time spent up to now is 131.2 secs Computing kpt #: 196 total cpu time spent up to now is 131.8 secs Computing kpt #: 197 total cpu time spent up to now is 132.4 secs Computing kpt #: 198 total cpu time spent up to now is 132.9 secs Computing kpt #: 199 total cpu time spent up to now is 133.5 secs Computing kpt #: 200 total cpu time spent up to now is 134.1 secs Computing kpt #: 201 total cpu time spent up to now is 134.7 secs Computing kpt #: 202 total cpu time spent up to now is 135.3 secs Computing kpt #: 203 total cpu time spent up to now is 135.9 secs Computing kpt #: 204 total cpu time spent up to now is 136.6 secs Computing kpt #: 205 total cpu time spent up to now is 137.3 secs Computing kpt #: 206 total cpu time spent up to now is 138.1 secs Computing kpt #: 207 total cpu time spent up to now is 139.1 secs Computing kpt #: 208 total cpu time spent up to now is 140.2 secs Computing kpt #: 209 total cpu time spent up to now is 141.2 secs Computing kpt #: 210 total cpu time spent up to now is 142.6 secs Computing kpt #: 211 total cpu time spent up to now is 143.7 secs Computing kpt #: 212 total cpu time spent up to now is 144.7 secs Computing kpt #: 213 total cpu time spent up to now is 145.8 secs Computing kpt #: 214 total cpu time spent up to now is 146.8 secs Computing kpt #: 215 total cpu time spent up to now is 148.2 secs Computing kpt #: 216 total cpu time spent up to now is 149.2 secs Computing kpt #: 217 total cpu time spent up to now is 150.2 secs Computing kpt #: 218 total cpu time spent up to now is 151.2 secs Computing kpt #: 219 total cpu time spent up to now is 152.2 secs Computing kpt #: 220 total cpu time spent up to now is 153.2 secs Computing kpt #: 221 total cpu time spent up to now is 154.0 secs Computing kpt #: 222 total cpu time spent up to now is 154.6 secs Computing kpt #: 223 total cpu time spent up to now is 155.3 secs Computing kpt #: 224 total cpu time spent up to now is 155.9 secs Computing kpt #: 225 total cpu time spent up to now is 156.5 secs Computing kpt #: 226 total cpu time spent up to now is 157.2 secs Computing kpt #: 227 total cpu time spent up to now is 157.8 secs Computing kpt #: 228 total cpu time spent up to now is 158.4 secs Computing kpt #: 229 total cpu time spent up to now is 159.0 secs Computing kpt #: 230 total cpu time spent up to now is 159.7 secs Computing kpt #: 231 total cpu time spent up to now is 160.3 secs Computing kpt #: 232 total cpu time spent up to now is 160.9 secs Computing kpt #: 233 total cpu time spent up to now is 161.5 secs Computing kpt #: 234 total cpu time spent up to now is 162.2 secs Computing kpt #: 235 total cpu time spent up to now is 162.8 secs Computing kpt #: 236 total cpu time spent up to now is 163.4 secs Computing kpt #: 237 total cpu time spent up to now is 164.0 secs Computing kpt #: 238 total cpu time spent up to now is 164.6 secs Computing kpt #: 239 total cpu time spent up to now is 165.1 secs Computing kpt #: 240 total cpu time spent up to now is 165.7 secs Computing kpt #: 241 total cpu time spent up to now is 166.2 secs Computing kpt #: 242 total cpu time spent up to now is 166.8 secs Computing kpt #: 243 total cpu time spent up to now is 167.3 secs Computing kpt #: 244 total cpu time spent up to now is 167.8 secs Computing kpt #: 245 total cpu time spent up to now is 168.4 secs Computing kpt #: 246 total cpu time spent up to now is 168.9 secs Computing kpt #: 247 total cpu time spent up to now is 169.4 secs Computing kpt #: 248 total cpu time spent up to now is 169.9 secs Computing kpt #: 249 total cpu time spent up to now is 170.3 secs Computing kpt #: 250 total cpu time spent up to now is 170.8 secs Computing kpt #: 251 total cpu time spent up to now is 171.3 secs Computing kpt #: 252 total cpu time spent up to now is 171.7 secs Computing kpt #: 253 total cpu time spent up to now is 172.2 secs Computing kpt #: 254 total cpu time spent up to now is 172.7 secs Computing kpt #: 255 total cpu time spent up to now is 173.1 secs Computing kpt #: 256 total cpu time spent up to now is 173.7 secs Computing kpt #: 257 total cpu time spent up to now is 174.2 secs Computing kpt #: 258 total cpu time spent up to now is 174.7 secs Computing kpt #: 259 total cpu time spent up to now is 175.3 secs Computing kpt #: 260 total cpu time spent up to now is 175.8 secs Computing kpt #: 261 total cpu time spent up to now is 176.4 secs Computing kpt #: 262 total cpu time spent up to now is 176.9 secs Computing kpt #: 263 total cpu time spent up to now is 177.5 secs Computing kpt #: 264 total cpu time spent up to now is 178.1 secs Computing kpt #: 265 total cpu time spent up to now is 178.6 secs Computing kpt #: 266 total cpu time spent up to now is 179.2 secs Computing kpt #: 267 total cpu time spent up to now is 179.7 secs Computing kpt #: 268 total cpu time spent up to now is 180.2 secs Computing kpt #: 269 total cpu time spent up to now is 180.7 secs Computing kpt #: 270 total cpu time spent up to now is 181.3 secs Computing kpt #: 271 total cpu time spent up to now is 181.9 secs Computing kpt #: 272 total cpu time spent up to now is 182.6 secs Computing kpt #: 273 total cpu time spent up to now is 183.3 secs Computing kpt #: 274 total cpu time spent up to now is 183.8 secs Computing kpt #: 275 total cpu time spent up to now is 184.3 secs Computing kpt #: 276 total cpu time spent up to now is 184.8 secs Computing kpt #: 277 total cpu time spent up to now is 185.4 secs Computing kpt #: 278 total cpu time spent up to now is 185.9 secs Computing kpt #: 279 total cpu time spent up to now is 186.4 secs Computing kpt #: 280 total cpu time spent up to now is 186.9 secs Computing kpt #: 281 total cpu time spent up to now is 187.4 secs Computing kpt #: 282 total cpu time spent up to now is 188.0 secs Computing kpt #: 283 total cpu time spent up to now is 188.5 secs Computing kpt #: 284 total cpu time spent up to now is 189.0 secs Computing kpt #: 285 total cpu time spent up to now is 189.6 secs Computing kpt #: 286 total cpu time spent up to now is 190.1 secs Computing kpt #: 287 total cpu time spent up to now is 190.7 secs Computing kpt #: 288 total cpu time spent up to now is 191.3 secs Computing kpt #: 289 total cpu time spent up to now is 191.9 secs Computing kpt #: 290 total cpu time spent up to now is 192.7 secs Computing kpt #: 291 total cpu time spent up to now is 193.5 secs Computing kpt #: 292 total cpu time spent up to now is 194.3 secs Computing kpt #: 293 total cpu time spent up to now is 194.9 secs Computing kpt #: 294 total cpu time spent up to now is 195.5 secs Computing kpt #: 295 total cpu time spent up to now is 196.0 secs Computing kpt #: 296 total cpu time spent up to now is 196.5 secs Computing kpt #: 297 total cpu time spent up to now is 196.9 secs Computing kpt #: 298 total cpu time spent up to now is 197.4 secs Computing kpt #: 299 total cpu time spent up to now is 197.9 secs Computing kpt #: 300 total cpu time spent up to now is 198.3 secs Computing kpt #: 301 total cpu time spent up to now is 198.8 secs Computing kpt #: 302 total cpu time spent up to now is 199.3 secs Computing kpt #: 303 total cpu time spent up to now is 199.8 secs Computing kpt #: 304 total cpu time spent up to now is 200.2 secs Computing kpt #: 305 total cpu time spent up to now is 200.7 secs Computing kpt #: 306 total cpu time spent up to now is 201.2 secs Computing kpt #: 307 total cpu time spent up to now is 201.7 secs Computing kpt #: 308 total cpu time spent up to now is 202.1 secs Computing kpt #: 309 total cpu time spent up to now is 202.6 secs Computing kpt #: 310 total cpu time spent up to now is 203.1 secs Computing kpt #: 311 total cpu time spent up to now is 203.6 secs Computing kpt #: 312 total cpu time spent up to now is 204.1 secs Computing kpt #: 313 total cpu time spent up to now is 204.5 secs Computing kpt #: 314 total cpu time spent up to now is 205.0 secs Computing kpt #: 315 total cpu time spent up to now is 206.0 secs Computing kpt #: 316 total cpu time spent up to now is 207.3 secs Computing kpt #: 317 total cpu time spent up to now is 208.3 secs Computing kpt #: 318 total cpu time spent up to now is 209.2 secs Computing kpt #: 319 total cpu time spent up to now is 210.0 secs Computing kpt #: 320 total cpu time spent up to now is 210.9 secs Computing kpt #: 321 total cpu time spent up to now is 211.9 secs Computing kpt #: 322 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 213.3 secs Computing kpt #: 323 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 214.8 secs Computing kpt #: 324 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 216.2 secs Computing kpt #: 325 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 217.6 secs Computing kpt #: 326 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 219.0 secs Computing kpt #: 327 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 220.4 secs Computing kpt #: 328 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 221.8 secs Computing kpt #: 329 total cpu time spent up to now is 222.4 secs Computing kpt #: 330 total cpu time spent up to now is 222.9 secs Computing kpt #: 331 total cpu time spent up to now is 223.5 secs Computing kpt #: 332 total cpu time spent up to now is 224.0 secs Computing kpt #: 333 total cpu time spent up to now is 224.5 secs Computing kpt #: 334 total cpu time spent up to now is 225.0 secs Computing kpt #: 335 total cpu time spent up to now is 225.5 secs Computing kpt #: 336 total cpu time spent up to now is 226.0 secs Computing kpt #: 337 total cpu time spent up to now is 226.4 secs Computing kpt #: 338 total cpu time spent up to now is 226.9 secs Computing kpt #: 339 total cpu time spent up to now is 227.4 secs Computing kpt #: 340 total cpu time spent up to now is 227.8 secs Computing kpt #: 341 total cpu time spent up to now is 228.3 secs Computing kpt #: 342 total cpu time spent up to now is 228.7 secs ethr = 2.78E-08, avg # of iterations = 37.5 total cpu time spent up to now is 228.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4869 PWs) bands (ev): -4.2865 -4.2865 -4.1474 -4.1474 -0.4105 -0.4105 0.1197 0.1197 3.8386 3.8386 5.7997 5.7997 5.8412 5.8412 6.7250 6.7250 6.7284 6.7284 7.4627 7.4627 7.4781 7.4781 7.8913 7.8913 7.9383 7.9383 8.4224 8.4224 9.5642 9.5642 9.6266 9.6266 10.4611 10.4611 10.8066 10.8066 10.8215 10.8215 10.9879 10.9879 11.0553 11.0553 12.2038 12.2038 k = 0.0093 0.0053-0.0000 ( 4873 PWs) bands (ev): -4.2856 -4.2856 -4.1467 -4.1467 -0.4095 -0.4095 0.1198 0.1198 3.8401 3.8401 5.7956 5.7956 5.8428 5.8428 6.7246 6.7246 6.7284 6.7284 7.4647 7.4647 7.4803 7.4803 7.8881 7.8881 7.9353 7.9353 8.4205 8.4205 9.5551 9.5551 9.6174 9.6174 10.4648 10.4648 10.8104 10.8104 10.8260 10.8260 10.9870 10.9870 11.0544 11.0544 12.2040 12.2040 k = 0.0185 0.0107-0.0000 ( 4873 PWs) bands (ev): -4.2829 -4.2829 -4.1445 -4.1445 -0.4064 -0.4064 0.1202 0.1202 3.8449 3.8449 5.7837 5.7837 5.8476 5.8476 6.7224 6.7224 6.7297 6.7297 7.4693 7.4693 7.4883 7.4883 7.8774 7.8774 7.9276 7.9276 8.4147 8.4147 9.5262 9.5262 9.5931 9.5931 10.4745 10.4745 10.8206 10.8206 10.8409 10.8409 10.9830 10.9830 11.0529 11.0529 12.2045 12.2045 k = 0.0278 0.0160-0.0000 ( 4863 PWs) bands (ev): -4.2784 -4.2784 -4.1408 -4.1408 -0.4013 -0.4013 0.1210 0.1210 3.8528 3.8528 5.7643 5.7643 5.8555 5.8555 6.7179 6.7179 6.7326 6.7326 7.4745 7.4745 7.5035 7.5035 7.8565 7.8565 7.9181 7.9181 8.4050 8.4050 9.4753 9.4753 9.5598 9.5598 10.4869 10.4869 10.8356 10.8356 10.8668 10.8668 10.9734 10.9734 11.0537 11.0537 12.2050 12.2050 k = 0.0370 0.0214-0.0000 ( 4871 PWs) bands (ev): -4.2721 -4.2721 -4.1357 -4.1357 -0.3942 -0.3942 0.1220 0.1220 3.8638 3.8638 5.7381 5.7381 5.8666 5.8666 6.7113 6.7113 6.7368 6.7368 7.4803 7.4803 7.5252 7.5252 7.8241 7.8241 7.9087 7.9087 8.3918 8.3918 9.4042 9.4042 9.5212 9.5212 10.4982 10.4982 10.8560 10.8560 10.9017 10.9017 10.9565 10.9565 11.0593 11.0593 12.2052 12.2052 k = 0.0463 0.0267-0.0000 ( 4877 PWs) bands (ev): -4.2640 -4.2640 -4.1291 -4.1291 -0.3852 -0.3852 0.1233 0.1233 3.8779 3.8779 5.7059 5.7059 5.8808 5.8808 6.7030 6.7030 6.7423 6.7423 7.4869 7.4869 7.5521 7.5521 7.7808 7.7808 7.8992 7.8992 8.3751 8.3751 9.3171 9.3171 9.4780 9.4780 10.5052 10.5052 10.8820 10.8820 10.9254 10.9254 10.9508 10.9508 11.0700 11.0700 12.2046 12.2046 k = 0.0556 0.0321-0.0000 ( 4883 PWs) bands (ev): -4.2542 -4.2542 -4.1212 -4.1212 -0.3742 -0.3742 0.1249 0.1249 3.8950 3.8950 5.6686 5.6686 5.8979 5.8979 6.6929 6.6929 6.7489 6.7489 7.4946 7.4946 7.5827 7.5827 7.7283 7.7283 7.8889 7.8889 8.3552 8.3552 9.2179 9.2179 9.4308 9.4308 10.5061 10.5061 10.8937 10.8937 10.9161 10.9161 10.9970 10.9970 11.0852 11.0852 12.2027 12.2027 k = 0.0648 0.0374-0.0000 ( 4873 PWs) bands (ev): -4.2427 -4.2427 -4.1118 -4.1118 -0.3613 -0.3613 0.1267 0.1267 3.9151 3.9151 5.6272 5.6272 5.9180 5.9180 6.6812 6.6812 6.7566 6.7566 7.5034 7.5034 7.6146 7.6146 7.6687 7.6687 7.8775 7.8775 8.3325 8.3325 9.1095 9.1095 9.3804 9.3804 10.5002 10.5002 10.8569 10.8569 10.9512 10.9512 11.0506 11.0506 11.1043 11.1043 12.1994 12.1994 k = 0.0741 0.0428-0.0000 ( 4881 PWs) bands (ev): -4.2294 -4.2294 -4.1010 -4.1010 -0.3466 -0.3466 0.1289 0.1289 3.9380 3.9380 5.5825 5.5825 5.9409 5.9409 6.6680 6.6680 6.7651 6.7651 7.5133 7.5133 7.5951 7.5951 7.6546 7.6546 7.8649 7.8649 8.3073 8.3073 8.9939 8.9939 9.3279 9.3279 10.4875 10.4875 10.8139 10.8139 10.9907 10.9907 11.1074 11.1074 11.1275 11.1275 12.1946 12.1946 k = 0.0833 0.0481-0.0000 ( 4883 PWs) bands (ev): -4.2145 -4.2145 -4.0888 -4.0888 -0.3302 -0.3302 0.1314 0.1314 3.9636 3.9636 5.5355 5.5355 5.9664 5.9664 6.6534 6.6534 6.7746 6.7746 7.5194 7.5194 7.5264 7.5264 7.6884 7.6884 7.8509 7.8509 8.2802 8.2802 8.8728 8.8728 9.2742 9.2742 10.4681 10.4681 10.7667 10.7667 11.0326 11.0326 11.1503 11.1503 11.1702 11.1702 12.1884 12.1884 k = 0.0926 0.0535-0.0000 ( 4881 PWs) bands (ev): -4.1980 -4.1980 -4.0753 -4.0753 -0.3120 -0.3120 0.1341 0.1341 3.9919 3.9919 5.4868 5.4868 5.9944 5.9944 6.6373 6.6373 6.7847 6.7847 7.4413 7.4413 7.5363 7.5363 7.7222 7.7222 7.8357 7.8357 8.2516 8.2516 8.7474 8.7474 9.2201 9.2201 10.4425 10.4425 10.7160 10.7160 11.0760 11.0760 11.1793 11.1793 11.2316 11.2316 12.1811 12.1811 k = 0.1019 0.0588-0.0000 ( 4887 PWs) bands (ev): -4.1799 -4.1799 -4.0605 -4.0605 -0.2924 -0.2924 0.1371 0.1371 4.0226 4.0226 5.4372 5.4372 6.0246 6.0246 6.6200 6.6200 6.7955 6.7955 7.3565 7.3565 7.5490 7.5490 7.7529 7.7529 7.8202 7.8202 8.2223 8.2223 8.6189 8.6189 9.1663 9.1663 10.4108 10.4108 10.6626 10.6626 11.1204 11.1204 11.2102 11.2102 11.2951 11.2951 12.1730 12.1730 k = 0.1111 0.0642-0.0000 ( 4887 PWs) bands (ev): -4.1603 -4.1603 -4.0444 -4.0444 -0.2712 -0.2712 0.1405 0.1405 4.0556 4.0556 5.3875 5.3875 6.0567 6.0567 6.6013 6.6013 6.8066 6.8066 7.2680 7.2680 7.5625 7.5625 7.7737 7.7737 7.8095 7.8095 8.1933 8.1933 8.4884 8.4884 9.1133 9.1133 10.3735 10.3735 10.6070 10.6070 11.1654 11.1654 11.2432 11.2432 11.3598 11.3598 12.1645 12.1645 k = 0.1204 0.0695-0.0000 ( 4883 PWs) bands (ev): -4.1391 -4.1391 -4.0270 -4.0270 -0.2486 -0.2486 0.1441 0.1441 4.0907 4.0907 5.3382 5.3382 6.0902 6.0902 6.5812 6.5812 6.8181 6.8181 7.1770 7.1770 7.5766 7.5766 7.7685 7.7685 7.8183 7.8183 8.1657 8.1657 8.3567 8.3567 9.0617 9.0617 10.3309 10.3309 10.5498 10.5498 11.2106 11.2106 11.2781 11.2781 11.4253 11.4253 12.1560 12.1560 k = 0.1296 0.0748-0.0000 ( 4883 PWs) bands (ev): -4.1166 -4.1166 -4.0085 -4.0085 -0.2248 -0.2248 0.1481 0.1481 4.1276 4.1276 5.2898 5.2898 6.1244 6.1244 6.5597 6.5597 6.8296 6.8296 7.0845 7.0845 7.5912 7.5912 7.7494 7.7494 7.8324 7.8324 8.1406 8.1406 8.2253 8.2253 9.0120 9.0120 10.2832 10.2832 10.4913 10.4913 11.2559 11.2559 11.3147 11.3147 11.4915 11.4915 12.1479 12.1479 k = 0.1389 0.0802-0.0000 ( 4881 PWs) bands (ev): -4.0927 -4.0927 -3.9888 -3.9888 -0.1998 -0.1998 0.1523 0.1523 4.1661 4.1661 5.2431 5.2431 6.1584 6.1584 6.5364 6.5364 6.8410 6.8410 6.9920 6.9920 7.6062 7.6062 7.7268 7.7268 7.8399 7.8399 8.0891 8.0891 8.1257 8.1257 8.9645 8.9645 10.2311 10.2311 10.4321 10.4321 11.3011 11.3011 11.3526 11.3526 11.5582 11.5582 12.1405 12.1405 k = 0.1481 0.0855-0.0000 ( 4875 PWs) bands (ev): -4.0675 -4.0675 -3.9679 -3.9679 -0.1738 -0.1738 0.1570 0.1570 4.2057 4.2057 5.1986 5.1986 6.1903 6.1903 6.5110 6.5110 6.8520 6.8520 6.9018 6.9018 7.6215 7.6215 7.7022 7.7022 7.8375 7.8375 7.9622 7.9622 8.1090 8.1090 8.9196 8.9196 10.1748 10.1748 10.3725 10.3725 11.3459 11.3459 11.3917 11.3917 11.6255 11.6255 12.1343 12.1343 k = 0.1574 0.0909-0.0000 ( 4883 PWs) bands (ev): -4.0410 -4.0410 -3.9460 -3.9460 -0.1469 -0.1469 0.1619 0.1619 4.2461 4.2461 5.1568 5.1568 6.2173 6.2173 6.4829 6.4829 6.8161 6.8161 6.8631 6.8631 7.6367 7.6367 7.6760 7.6760 7.8198 7.8198 7.8416 7.8416 8.1001 8.1001 8.8775 8.8775 10.1149 10.1149 10.3129 10.3129 11.3899 11.3899 11.4317 11.4317 11.6934 11.6934 12.1296 12.1296 k = 0.1667 0.0962-0.0000 ( 4875 PWs) bands (ev): -4.0134 -4.0134 -3.9231 -3.9231 -0.1192 -0.1192 0.1672 0.1672 4.2867 4.2867 5.1184 5.1184 6.2344 6.2344 6.4516 6.4516 6.7417 6.7417 6.8727 6.8727 7.6477 7.6477 7.6522 7.6522 7.7112 7.7112 7.8084 7.8084 8.0950 8.0950 8.8385 8.8385 10.0518 10.0518 10.2535 10.2535 11.4328 11.4328 11.4726 11.4726 11.7619 11.7619 12.1267 12.1267 k = 0.1759 0.1016-0.0000 ( 4887 PWs) bands (ev): -3.9847 -3.9847 -3.8992 -3.8992 -0.0910 -0.0910 0.1729 0.1729 4.3270 4.3270 5.0841 5.0841 6.2333 6.2333 6.4165 6.4165 6.6855 6.6855 6.8814 6.8814 7.5888 7.5888 7.6244 7.6244 7.6674 7.6674 7.7827 7.7827 8.0913 8.0913 8.8028 8.8028 9.9860 9.9860 10.1946 10.1946 11.4741 11.4741 11.5146 11.5146 11.8311 11.8311 12.1260 12.1260 k = 0.1852 0.1069-0.0000 ( 4869 PWs) bands (ev): -3.9550 -3.9550 -3.8744 -3.8744 -0.0623 -0.0623 0.1791 0.1791 4.3661 4.3661 5.0546 5.0546 6.2059 6.2059 6.3771 6.3771 6.6552 6.6552 6.8888 6.8888 7.4802 7.4802 7.5938 7.5938 7.6817 7.6817 7.7540 7.7540 8.0867 8.0867 8.7704 8.7704 9.9181 9.9181 10.1364 10.1364 11.5135 11.5135 11.5576 11.5576 11.9010 11.9010 12.1278 12.1278 k = 0.1944 0.1123-0.0000 ( 4869 PWs) bands (ev): -3.9244 -3.9244 -3.8487 -3.8487 -0.0333 -0.0333 0.1856 0.1856 4.4033 4.4033 5.0309 5.0309 6.1509 6.1509 6.3325 6.3325 6.6515 6.6515 6.8946 6.8946 7.3787 7.3787 7.5645 7.5645 7.6942 7.6942 7.7252 7.7252 8.0797 8.0797 8.7416 8.7416 9.8484 9.8484 10.0792 10.0792 11.5510 11.5510 11.6016 11.6016 11.9717 11.9717 12.1323 12.1323 k = 0.2037 0.1176-0.0000 ( 4861 PWs) bands (ev): -3.8930 -3.8930 -3.8223 -3.8223 -0.0042 -0.0042 0.1926 0.1926 4.4374 4.4374 5.0139 5.0139 6.0755 6.0755 6.2806 6.2806 6.6674 6.6674 6.8986 6.8986 7.2883 7.2883 7.5353 7.5353 7.6869 7.6869 7.7151 7.7151 8.0691 8.0691 8.7163 8.7163 9.7774 9.7774 10.0230 10.0230 11.5871 11.5871 11.6462 11.6462 12.0430 12.0430 12.1399 12.1399 k = 0.2130 0.1230-0.0000 ( 4861 PWs) bands (ev): -3.8608 -3.8608 -3.7952 -3.7952 0.0250 0.0250 0.2001 0.2001 4.4677 4.4677 5.0043 5.0043 5.9880 5.9880 6.2199 6.2199 6.6942 6.6942 6.9005 6.9005 7.2114 7.2114 7.5063 7.5063 7.6582 7.6582 7.7261 7.7261 8.0544 8.0544 8.6946 8.6946 9.7055 9.7055 9.9680 9.9680 11.6222 11.6222 11.6912 11.6912 12.1139 12.1139 12.1519 12.1519 k = 0.2222 0.1283-0.0000 ( 4861 PWs) bands (ev): -3.8280 -3.8280 -3.7675 -3.7675 0.0539 0.0539 0.2080 0.2080 4.4932 4.4932 5.0030 5.0030 5.8938 5.8938 6.1499 6.1499 6.7251 6.7251 6.9002 6.9002 7.1504 7.1504 7.4778 7.4778 7.6290 7.6290 7.7382 7.7382 8.0351 8.0351 8.6764 8.6764 9.6331 9.6331 9.9142 9.9142 11.6570 11.6570 11.7362 11.7362 12.1591 12.1591 12.1937 12.1937 k = 0.2315 0.1336-0.0000 ( 4863 PWs) bands (ev): -3.7947 -3.7947 -3.7392 -3.7392 0.0825 0.0825 0.2166 0.2166 4.5137 4.5137 5.0100 5.0100 5.7958 5.7958 6.0707 6.0707 6.7546 6.7546 6.8974 6.8974 7.1076 7.1076 7.4501 7.4501 7.6012 7.6012 7.7498 7.7498 8.0111 8.0111 8.6618 8.6618 9.5606 9.5606 9.8617 9.8617 11.6920 11.6920 11.7810 11.7810 12.1776 12.1776 12.2663 12.2663 k = 0.2407 0.1390-0.0000 ( 4859 PWs) bands (ev): -3.7609 -3.7609 -3.7105 -3.7105 0.1107 0.1107 0.2257 0.2257 4.5294 4.5294 5.0248 5.0248 5.6958 5.6958 5.9834 5.9834 6.7780 6.7780 6.8923 6.8923 7.0852 7.0852 7.4234 7.4234 7.5756 7.5756 7.7605 7.7605 7.9823 7.9823 8.6506 8.6506 9.4883 9.4883 9.8105 9.8105 11.7279 11.7279 11.8254 11.8254 12.1977 12.1977 12.3415 12.3415 k = 0.2500 0.1443-0.0000 ( 4863 PWs) bands (ev): -3.7269 -3.7269 -3.6814 -3.6814 0.1382 0.1382 0.2354 0.2354 4.5412 4.5412 5.0464 5.0464 5.5950 5.5950 5.8893 5.8893 6.7921 6.7921 6.8848 6.8848 7.0838 7.0838 7.3978 7.3978 7.5527 7.5527 7.7704 7.7704 7.9489 7.9489 8.6427 8.6427 9.4166 9.4166 9.7607 9.7607 11.7651 11.7651 11.8693 11.8693 12.2207 12.2207 12.4177 12.4177 k = 0.2593 0.1497-0.0000 ( 4860 PWs) bands (ev): -3.6926 -3.6926 -3.6520 -3.6520 0.1650 0.1650 0.2457 0.2457 4.5503 4.5503 5.0732 5.0732 5.4939 5.4939 5.7902 5.7902 6.7975 6.7975 6.8748 6.8748 7.1009 7.1009 7.3735 7.3735 7.5329 7.5329 7.7792 7.7792 7.9111 7.9111 8.6380 8.6380 9.3457 9.3457 9.7122 9.7122 11.8041 11.8041 11.9124 11.9124 12.2467 12.2467 12.4948 12.4948 k = 0.2685 0.1550-0.0000 ( 4856 PWs) bands (ev): -3.6582 -3.6582 -3.6225 -3.6225 0.1909 0.1909 0.2567 0.2567 4.5579 4.5579 5.1038 5.1038 5.3929 5.3929 5.6878 5.6878 6.7976 6.7976 6.8624 6.8624 7.1309 7.1309 7.3507 7.3507 7.5167 7.5167 7.7870 7.7870 7.8691 7.8691 8.6363 8.6363 9.2758 9.2758 9.6650 9.6650 11.8452 11.8452 11.9548 11.9548 12.2758 12.2758 12.5726 12.5726 k = 0.2778 0.1604-0.0000 ( 4866 PWs) bands (ev): -3.6238 -3.6238 -3.5929 -3.5929 0.2158 0.2158 0.2683 0.2683 4.5653 4.5653 5.1364 5.1364 5.2926 5.2926 5.5836 5.5836 6.7956 6.7956 6.8477 6.8477 7.1687 7.1687 7.3293 7.3293 7.5043 7.5043 7.7929 7.7929 7.8240 7.8240 8.6373 8.6373 9.2073 9.2073 9.6190 9.6190 11.8886 11.8886 11.9961 11.9961 12.3078 12.3078 12.6508 12.6508 k = 0.2870 0.1657-0.0000 ( 4870 PWs) bands (ev): -3.5896 -3.5896 -3.5633 -3.5633 0.2397 0.2397 0.2807 0.2807 4.5732 4.5732 5.1672 5.1672 5.1957 5.1957 5.4790 5.4790 6.7936 6.7936 6.8313 6.8313 7.2102 7.2102 7.3096 7.3096 7.4960 7.4960 7.7712 7.7712 7.8020 7.8020 8.6409 8.6409 9.1403 9.1403 9.5744 9.5744 11.9344 11.9344 12.0364 12.0364 12.3428 12.3428 12.7288 12.7288 k = 0.2963 0.1711-0.0000 ( 4870 PWs) bands (ev): -3.5556 -3.5556 -3.5338 -3.5338 0.2623 0.2623 0.2938 0.2938 4.5825 4.5825 5.0917 5.0917 5.2058 5.2058 5.3752 5.3752 6.7915 6.7915 6.8146 6.8146 7.2517 7.2517 7.2929 7.2929 7.4920 7.4920 7.7194 7.7194 7.8059 7.8059 8.6467 8.6467 9.0751 9.0751 9.5310 9.5310 11.9828 11.9828 12.0755 12.0755 12.3805 12.3805 12.7926 12.7926 k = 0.3056 0.1764-0.0000 ( 4872 PWs) bands (ev): -3.5219 -3.5219 -3.5046 -3.5046 0.2838 0.2838 0.3075 0.3075 4.5937 4.5937 4.9935 4.9935 5.2386 5.2386 5.2732 5.2732 6.7836 6.7836 6.8040 6.8040 7.2667 7.2667 7.3039 7.3039 7.4925 7.4925 7.6639 7.6639 7.8097 7.8097 8.6547 8.6547 9.0118 9.0118 9.4888 9.4888 12.0336 12.0336 12.1132 12.1132 12.4209 12.4209 12.8110 12.8110 k = 0.3148 0.1818-0.0000 ( 4882 PWs) bands (ev): -3.4888 -3.4888 -3.4757 -3.4757 0.3040 0.3040 0.3220 0.3220 4.6070 4.6070 4.8959 4.8959 5.1739 5.1739 5.2703 5.2703 6.7659 6.7659 6.8042 6.8042 7.2525 7.2525 7.3440 7.3440 7.4973 7.4973 7.6061 7.6061 7.8128 7.8128 8.6643 8.6643 8.9506 8.9506 9.4478 9.4478 12.0866 12.0866 12.1495 12.1495 12.4640 12.4640 12.8265 12.8265 k = 0.3241 0.1871-0.0000 ( 4878 PWs) bands (ev): -3.4564 -3.4564 -3.4473 -3.4473 0.3228 0.3228 0.3371 0.3371 4.6226 4.6226 4.7992 4.7992 5.0779 5.0779 5.3004 5.3004 6.7449 6.7449 6.8086 6.8086 7.2371 7.2371 7.3837 7.3837 7.5064 7.5064 7.5473 7.5473 7.8152 7.8152 8.6755 8.6755 8.8917 8.8917 9.4080 9.4080 12.1411 12.1411 12.1846 12.1846 12.5094 12.5094 12.8429 12.8429 k = 0.3333 0.1925-0.0000 ( 4882 PWs) bands (ev): -3.4247 -3.4247 -3.4193 -3.4193 0.3403 0.3403 0.3529 0.3529 4.6405 4.6405 4.7036 4.7036 4.9858 4.9858 5.3285 5.3285 6.7230 6.7230 6.8153 6.8153 7.2222 7.2222 7.4164 7.4164 7.4903 7.4903 7.5215 7.5215 7.8168 7.8168 8.6877 8.6877 8.8351 8.8351 9.3693 9.3693 12.1935 12.1935 12.2215 12.2215 12.5572 12.5572 12.8618 12.8618 k = 0.3426 0.1978-0.0000 ( 4882 PWs) bands (ev): -3.3945 -3.3945 -3.3914 -3.3914 0.3565 0.3565 0.3692 0.3692 4.6093 4.6093 4.6610 4.6610 4.8980 4.8980 5.3545 5.3545 6.7009 6.7009 6.8237 6.8237 7.2079 7.2079 7.4025 7.4025 7.4780 7.4780 7.5388 7.5388 7.8178 7.8178 8.7008 8.7008 8.7813 8.7813 9.3318 9.3318 12.2327 12.2327 12.2707 12.2707 12.6072 12.6072 12.8849 12.8849 k = 0.3519 0.2031-0.0000 ( 4884 PWs) bands (ev): -3.3670 -3.3670 -3.3626 -3.3626 0.3714 0.3714 0.3861 0.3861 4.5170 4.5170 4.6834 4.6834 4.8148 4.8148 5.3784 5.3784 6.6788 6.6788 6.8334 6.8334 7.1942 7.1942 7.3439 7.3439 7.5063 7.5063 7.5603 7.5603 7.8183 7.8183 8.7121 8.7121 8.7324 8.7324 9.2955 9.2955 12.2600 12.2600 12.3302 12.3302 12.6593 12.6593 12.9135 12.9135 k = 0.3611 0.2085-0.0000 ( 4888 PWs) bands (ev): -3.3414 -3.3414 -3.3340 -3.3340 0.3849 0.3849 0.4034 0.4034 4.4268 4.4268 4.7079 4.7079 4.7363 4.7363 5.4003 5.4003 6.6572 6.6572 6.8441 6.8441 7.1813 7.1813 7.2793 7.2793 7.5369 7.5369 7.5852 7.5852 7.8183 7.8183 8.6790 8.6790 8.7311 8.7311 9.2605 9.2605 12.2819 12.2819 12.3931 12.3931 12.7132 12.7132 12.9488 12.9488 k = 0.3704 0.2138-0.0000 ( 4892 PWs) bands (ev): -3.3170 -3.3170 -3.3063 -3.3063 0.3972 0.3972 0.4210 0.4210 4.3393 4.3393 4.6624 4.6624 4.7343 4.7343 5.4204 5.4204 6.6362 6.6362 6.8558 6.8558 7.1689 7.1689 7.2132 7.2132 7.5656 7.5656 7.6129 7.6129 7.8181 7.8181 8.6336 8.6336 8.7452 8.7452 9.2266 9.2266 12.2995 12.2995 12.4577 12.4577 12.7687 12.7687 12.9914 12.9914 k = 0.3796 0.2192-0.0000 ( 4898 PWs) bands (ev): -3.2939 -3.2939 -3.2800 -3.2800 0.4082 0.4082 0.4388 0.4388 4.2549 4.2549 4.5935 4.5935 4.7618 4.7618 5.4389 5.4389 6.6160 6.6160 6.8680 6.8680 7.1466 7.1466 7.1575 7.1575 7.5917 7.5917 7.6427 7.6427 7.8178 7.8178 8.5905 8.5905 8.7596 8.7596 9.1940 9.1940 12.3135 12.3135 12.5235 12.5235 12.8257 12.8257 13.0416 13.0416 k = 0.3889 0.2245-0.0000 ( 4890 PWs) bands (ev): -3.2720 -3.2720 -3.2550 -3.2550 0.4181 0.4181 0.4566 0.4566 4.1741 4.1741 4.5295 4.5295 4.7904 4.7904 5.4563 5.4563 6.5968 6.5968 6.8806 6.8806 7.0806 7.0806 7.1464 7.1464 7.6150 7.6150 7.6739 7.6739 7.8177 7.8177 8.5502 8.5502 8.7739 8.7739 9.1628 9.1628 12.3243 12.3243 12.5897 12.5897 12.8839 12.8839 13.0991 13.0991 k = 0.3981 0.2299-0.0000 ( 4894 PWs) bands (ev): -3.2515 -3.2515 -3.2315 -3.2315 0.4269 0.4269 0.4743 0.4743 4.0974 4.0974 4.4704 4.4704 4.8194 4.8194 5.4727 5.4727 6.5787 6.5787 6.8932 6.8932 7.0153 7.0153 7.1362 7.1362 7.6354 7.6354 7.7055 7.7055 7.8182 7.8182 8.5129 8.5129 8.7877 8.7877 9.1329 9.1329 12.3325 12.3325 12.6559 12.6559 12.9429 12.9429 13.1637 13.1637 k = 0.4074 0.2352-0.0000 ( 4896 PWs) bands (ev): -3.2325 -3.2325 -3.2097 -3.2097 0.4346 0.4346 0.4916 0.4916 4.0254 4.0254 4.4163 4.4163 4.8484 4.8484 5.4886 5.4886 6.5619 6.5619 6.9047 6.9047 6.9524 6.9524 7.1268 7.1268 7.6531 7.6531 7.7358 7.7358 7.8203 7.8203 8.4785 8.4785 8.8010 8.8010 9.1046 9.1046 12.3386 12.3386 12.7216 12.7216 13.0024 13.0024 13.2348 13.2348 k = 0.4167 0.2406-0.0000 ( 4892 PWs) bands (ev): -3.2150 -3.2150 -3.1896 -3.1896 0.4414 0.4414 0.5084 0.5084 3.9584 3.9584 4.3671 4.3671 4.8767 4.8767 5.5042 5.5042 6.5464 6.5464 6.8850 6.8850 6.9223 6.9223 7.1181 7.1181 7.6683 7.6683 7.7620 7.7620 7.8264 7.8264 8.4472 8.4472 8.8135 8.8135 9.0779 9.0779 12.3431 12.3431 12.7862 12.7862 13.0620 13.0620 13.3116 13.3116 k = 0.4259 0.2459-0.0000 ( 4900 PWs) bands (ev): -3.1991 -3.1991 -3.1713 -3.1713 0.4472 0.4472 0.5243 0.5243 3.8970 3.8970 4.3230 4.3230 4.9039 4.9039 5.5197 5.5197 6.5323 6.5323 6.8270 6.8270 6.9325 6.9325 7.1103 7.1103 7.6810 7.6810 7.7796 7.7796 7.8402 7.8402 8.4190 8.4190 8.8250 8.8250 9.0529 9.0529 12.3465 12.3465 12.8489 12.8489 13.1212 13.1212 13.3935 13.3935 k = 0.4352 0.2513-0.0000 ( 4904 PWs) bands (ev): -3.1849 -3.1849 -3.1550 -3.1550 0.4521 0.4521 0.5391 0.5391 3.8416 3.8416 4.2839 4.2839 4.9292 4.9292 5.5352 5.5352 6.5197 6.5197 6.7707 6.7707 6.9434 6.9434 7.1033 7.1033 7.6914 7.6914 7.7879 7.7879 7.8617 7.8617 8.3940 8.3940 8.8355 8.8355 9.0300 9.0300 12.3489 12.3489 12.9090 12.9090 13.1793 13.1793 13.4796 13.4796 k = 0.4444 0.2566-0.0000 ( 4904 PWs) bands (ev): -3.1725 -3.1725 -3.1407 -3.1407 0.4563 0.4563 0.5527 0.5527 3.7926 3.7926 4.2499 4.2499 4.9522 4.9522 5.5507 5.5507 6.5086 6.5086 6.7184 6.7184 6.9537 6.9537 7.0972 7.0972 7.6999 7.6999 7.7911 7.7911 7.8862 7.8862 8.3722 8.3722 8.8449 8.8449 9.0092 9.0092 12.3507 12.3507 12.9655 12.9655 13.2357 13.2357 13.5689 13.5689 k = 0.4537 0.2619-0.0000 ( 4892 PWs) bands (ev): -3.1619 -3.1619 -3.1284 -3.1284 0.4598 0.4598 0.5647 0.5647 3.7504 3.7504 4.2210 4.2210 4.9724 4.9724 5.5658 5.5658 6.4991 6.4991 6.6711 6.6711 6.9628 6.9628 7.0920 7.0920 7.7067 7.7067 7.7923 7.7923 7.9100 7.9100 8.3536 8.3536 8.8529 8.8529 8.9909 8.9909 12.3521 12.3521 13.0174 13.0174 13.2892 13.2892 13.6597 13.6597 k = 0.4630 0.2673-0.0000 ( 4884 PWs) bands (ev): -3.1532 -3.1532 -3.1183 -3.1183 0.4625 0.4625 0.5748 0.5748 3.7153 3.7153 4.1973 4.1973 4.9893 4.9893 5.5799 5.5799 6.4913 6.4913 6.6301 6.6301 6.9705 6.9705 7.0877 7.0877 7.7118 7.7118 7.7926 7.7926 7.9311 7.9311 8.3383 8.3383 8.8596 8.8596 8.9754 8.9754 12.3531 12.3531 13.0632 13.0632 13.3386 13.3386 13.7493 13.7493 k = 0.4722 0.2726-0.0000 ( 4866 PWs) bands (ev): -3.1463 -3.1463 -3.1103 -3.1103 0.4646 0.4646 0.5830 0.5830 3.6877 3.6877 4.1789 4.1789 5.0027 5.0027 5.5922 5.5922 6.4851 6.4851 6.5965 6.5965 6.9768 6.9768 7.0843 7.0843 7.7156 7.7156 7.7926 7.7926 7.9486 7.9486 8.3263 8.3263 8.8649 8.8649 8.9629 8.9629 12.3538 12.3538 13.1016 13.1016 13.3819 13.3819 13.8252 13.8252 k = 0.4815 0.2780-0.0000 ( 4866 PWs) bands (ev): -3.1414 -3.1414 -3.1046 -3.1046 0.4661 0.4661 0.5890 0.5890 3.6678 3.6678 4.1657 4.1657 5.0124 5.0124 5.6020 5.6020 6.4805 6.4805 6.5714 6.5714 6.9813 6.9813 7.0819 7.0819 7.7182 7.7182 7.7925 7.7925 7.9615 7.9615 8.3177 8.3177 8.8688 8.8688 8.9537 8.9537 12.3542 12.3542 13.1308 13.1308 13.4165 13.4165 13.8445 13.8450 k = 0.4907 0.2833-0.0000 ( 4870 PWs) bands (ev): -3.1385 -3.1385 -3.1012 -3.1012 0.4669 0.4669 0.5926 0.5926 3.6558 3.6558 4.1577 4.1577 5.0183 5.0183 5.6082 5.6082 6.4778 6.4778 6.5560 6.5560 6.9841 6.9841 7.0804 7.0804 7.7197 7.7197 7.7924 7.7924 7.9695 7.9695 8.3126 8.3126 8.8711 8.8711 8.9481 8.9481 12.3545 12.3545 13.1491 13.1491 13.4394 13.4394 13.8366 13.8368 k = 0.5000 0.2887-0.0000 ( 4864 PWs) bands (ev): -3.1375 -3.1375 -3.1001 -3.1001 0.4672 0.4672 0.5938 0.5938 3.6518 3.6518 4.1551 4.1551 5.0203 5.0203 5.6104 5.6104 6.4768 6.4768 6.5507 6.5507 6.9851 6.9851 7.0800 7.0800 7.7202 7.7202 7.7924 7.7924 7.9722 7.9722 8.3108 8.3108 8.8718 8.8718 8.9463 8.9463 12.3546 12.3546 13.1554 13.1554 13.4474 13.4474 13.8331 13.8334 k = 0.5000 0.2887-0.0000 ( 4864 PWs) bands (ev): -3.1375 -3.1375 -3.1001 -3.1001 0.4672 0.4672 0.5938 0.5938 3.6518 3.6518 4.1551 4.1551 5.0203 5.0203 5.6104 5.6104 6.4768 6.4768 6.5507 6.5507 6.9851 6.9851 7.0800 7.0800 7.7202 7.7202 7.7924 7.7924 7.9722 7.9722 8.3108 8.3108 8.8718 8.8718 8.9463 8.9463 12.3546 12.3546 13.1554 13.1554 13.4474 13.4474 13.8332 13.8335 k = 0.4946 0.2980-0.0000 ( 4876 PWs) bands (ev): -3.1371 -3.1371 -3.0997 -3.0997 0.4676 0.4676 0.5938 0.5938 3.6533 3.6533 4.1555 4.1555 5.0217 5.0217 5.6094 5.6094 6.4757 6.4757 6.5507 6.5507 6.9808 6.9808 7.0779 7.0779 7.7226 7.7226 7.7915 7.7915 7.9719 7.9719 8.2987 8.2987 8.8841 8.8841 8.9494 8.9494 12.3599 12.3599 13.1377 13.1377 13.4339 13.4339 13.8486 13.8487 k = 0.4892 0.3073-0.0000 ( 4886 PWs) bands (ev): -3.1359 -3.1359 -3.0987 -3.0987 0.4687 0.4687 0.5937 0.5937 3.6576 3.6576 4.1568 4.1568 5.0260 5.0260 5.6064 5.6064 6.4725 6.4725 6.5507 6.5507 6.9667 6.9667 7.0735 7.0735 7.7292 7.7292 7.7890 7.7890 7.9709 7.9709 8.2651 8.2651 8.9182 8.9182 8.9588 8.9588 12.3757 12.3757 13.0898 13.0898 13.3979 13.3979 13.8567 13.8567 k = 0.4839 0.3166-0.0000 ( 4888 PWs) bands (ev): -3.1338 -3.1338 -3.0970 -3.0970 0.4706 0.4706 0.5936 0.5936 3.6649 3.6649 4.1589 4.1589 5.0330 5.0330 5.6014 5.6014 6.4668 6.4668 6.5507 6.5507 6.9404 6.9404 7.0701 7.0701 7.7387 7.7387 7.7855 7.7855 7.9692 7.9692 8.2162 8.2162 8.9679 8.9679 8.9747 8.9747 12.4017 12.4017 13.0217 13.0217 13.3479 13.3479 13.7900 13.7900 k = 0.4785 0.3259-0.0000 ( 4888 PWs) bands (ev): -3.1310 -3.1310 -3.0947 -3.0947 0.4732 0.4732 0.5934 0.5934 3.6750 3.6750 4.1620 4.1620 5.0428 5.0428 5.5947 5.5947 6.4587 6.4587 6.5506 6.5506 6.9013 6.9013 7.0697 7.0697 7.7482 7.7482 7.7826 7.7826 7.9669 7.9669 8.1578 8.1578 8.9956 8.9956 9.0288 9.0288 12.4373 12.4373 12.9423 12.9423 13.2902 13.2902 13.7208 13.7208 k = 0.4731 0.3352-0.0000 ( 4894 PWs) bands (ev): -3.1274 -3.1274 -3.0917 -3.0917 0.4765 0.4765 0.5932 0.5932 3.6880 3.6880 4.1659 4.1659 5.0552 5.0552 5.5863 5.5863 6.4476 6.4476 6.5507 6.5507 6.8511 6.8511 7.0726 7.0726 7.7519 7.7519 7.7851 7.7851 7.9638 7.9638 8.0945 8.0945 9.0226 9.0226 9.0959 9.0959 12.4818 12.4818 12.8575 12.8575 13.2284 13.2284 13.6529 13.6529 k = 0.4677 0.3445-0.0000 ( 4898 PWs) bands (ev): -3.1231 -3.1231 -3.0881 -3.0881 0.4804 0.4804 0.5930 0.5930 3.7038 3.7038 4.1708 4.1708 5.0702 5.0702 5.5764 5.5764 6.4333 6.4333 6.5508 6.5508 6.7916 6.7916 7.0780 7.0780 7.7466 7.7466 7.7951 7.7951 7.9597 7.9597 8.0296 8.0296 9.0549 9.0549 9.1676 9.1676 12.5341 12.5341 12.7708 12.7708 13.1644 13.1644 13.5866 13.5866 k = 0.4624 0.3539-0.0000 ( 4906 PWs) bands (ev): -3.1181 -3.1181 -3.0839 -3.0839 0.4849 0.4849 0.5927 0.5927 3.7225 3.7225 4.1768 4.1768 5.0874 5.0874 5.5653 5.5653 6.4151 6.4151 6.5511 6.5511 6.7248 6.7248 7.0853 7.0853 7.7363 7.7363 7.8076 7.8076 7.9486 7.9486 7.9717 7.9717 9.0920 9.0920 9.2424 9.2424 12.5924 12.5924 12.6851 12.6851 13.0995 13.0995 13.5220 13.5220 k = 0.4570 0.3632-0.0000 ( 4896 PWs) bands (ev): -3.1124 -3.1124 -3.0791 -3.0791 0.4900 0.4900 0.5924 0.5924 3.7439 3.7439 4.1839 4.1839 5.1068 5.1068 5.5531 5.5531 6.3927 6.3927 6.5513 6.5513 6.6525 6.6525 7.0943 7.0943 7.7231 7.7231 7.8176 7.8176 7.8992 7.8992 7.9560 7.9560 9.1335 9.1335 9.3196 9.3196 12.5958 12.5958 12.6614 12.6614 13.0344 13.0344 13.4589 13.4589 k = 0.4516 0.3725-0.0000 ( 4896 PWs) bands (ev): -3.1061 -3.1061 -3.0738 -3.0738 0.4956 0.4956 0.5921 0.5921 3.7680 3.7680 4.1921 4.1921 5.1281 5.1281 5.5401 5.5401 6.3655 6.3655 6.5484 6.5484 6.5789 6.5789 7.1045 7.1045 7.7079 7.7079 7.8072 7.8072 7.8619 7.8619 7.9504 7.9504 9.1791 9.1791 9.3987 9.3987 12.5148 12.5148 12.7285 12.7285 12.9698 12.9698 13.3966 13.3966 k = 0.4462 0.3818-0.0000 ( 4888 PWs) bands (ev): -3.0992 -3.0992 -3.0680 -3.0680 0.5017 0.5017 0.5917 0.5917 3.7948 3.7948 4.2016 4.2016 5.1511 5.1511 5.5266 5.5266 6.3329 6.3329 6.4899 6.4899 6.5578 6.5578 7.1157 7.1157 7.6910 7.6910 7.7605 7.7605 7.8631 7.8631 7.9452 7.9452 9.2282 9.2282 9.4796 9.4796 12.4354 12.4354 12.7989 12.7989 12.9066 12.9066 13.3318 13.3318 k = 0.4409 0.3911-0.0000 ( 4888 PWs) bands (ev): -3.0918 -3.0918 -3.0618 -3.0618 0.5081 0.5081 0.5914 0.5914 3.8242 3.8242 4.2123 4.2123 5.1754 5.1754 5.5128 5.5128 6.2944 6.2944 6.4069 6.4069 6.5592 6.5592 7.1278 7.1278 7.6723 7.6723 7.7081 7.7081 7.8732 7.8732 7.9399 7.9399 9.2806 9.2806 9.5621 9.5621 12.3594 12.3594 12.8371 12.8371 12.8775 12.8775 13.2522 13.2522 k = 0.4355 0.4004-0.0000 ( 4886 PWs) bands (ev): -3.0840 -3.0840 -3.0552 -3.0552 0.5148 0.5148 0.5910 0.5910 3.8562 3.8562 4.2245 4.2245 5.2008 5.2008 5.4990 5.4990 6.2496 6.2496 6.3211 6.3211 6.5623 6.5623 7.1405 7.1405 7.6520 7.6520 7.6589 7.6589 7.8844 7.8844 7.9346 7.9346 9.3356 9.3356 9.6461 9.6461 12.2872 12.2872 12.7793 12.7793 12.9450 12.9450 13.1585 13.1585 k = 0.4301 0.4097-0.0000 ( 4884 PWs) bands (ev): -3.0758 -3.0758 -3.0482 -3.0482 0.5217 0.5217 0.5907 0.5907 3.8906 3.8906 4.2380 4.2380 5.2268 5.2268 5.4856 5.4856 6.1975 6.1975 6.2347 6.2347 6.5667 6.5667 7.1537 7.1537 7.6145 7.6145 7.6300 7.6300 7.8954 7.8954 7.9291 7.9291 9.3928 9.3928 9.7318 9.7318 12.2191 12.2191 12.7200 12.7200 13.0120 13.0120 13.0632 13.0632 k = 0.4247 0.4190-0.0000 ( 4888 PWs) bands (ev): -3.0673 -3.0673 -3.0409 -3.0409 0.5288 0.5288 0.5904 0.5904 3.9276 3.9276 4.2531 4.2531 5.2531 5.2531 5.4726 5.4726 6.1323 6.1323 6.1544 6.1544 6.5726 6.5726 7.1671 7.1671 7.5753 7.5753 7.6064 7.6064 7.9058 7.9058 7.9237 7.9237 9.4517 9.4517 9.8190 9.8190 12.1552 12.1552 12.6626 12.6626 12.9652 12.9652 13.0776 13.0776 k = 0.4194 0.4284-0.0000 ( 4886 PWs) bands (ev): -3.0585 -3.0585 -3.0334 -3.0334 0.5360 0.5360 0.5901 0.5901 3.9668 3.9668 4.2698 4.2698 5.2791 5.2791 5.4605 5.4605 6.0487 6.0487 6.0863 6.0863 6.5800 6.5800 7.1806 7.1806 7.5415 7.5415 7.5812 7.5812 7.9153 7.9153 7.9188 7.9188 9.5119 9.5119 9.9079 9.9079 12.0957 12.0957 12.6080 12.6080 12.8709 12.8709 13.0868 13.0868 k = 0.4140 0.4377-0.0000 ( 4884 PWs) bands (ev): -3.0496 -3.0496 -3.0257 -3.0257 0.5431 0.5431 0.5899 0.5899 4.0084 4.0084 4.2881 4.2881 5.3045 5.3045 5.4495 5.4495 5.9603 5.9603 6.0178 6.0178 6.5893 6.5893 7.1941 7.1941 7.5128 7.5128 7.5543 7.5543 7.9126 7.9126 7.9257 7.9257 9.5726 9.5726 9.9984 9.9984 12.0408 12.0408 12.5566 12.5566 12.7777 12.7777 13.0418 13.0418 k = 0.4086 0.4470-0.0000 ( 4890 PWs) bands (ev): -3.0407 -3.0407 -3.0179 -3.0179 0.5502 0.5502 0.5898 0.5898 4.0522 4.0522 4.3080 4.3080 5.3286 5.3286 5.4399 5.4399 5.8716 5.8716 5.9456 5.9456 6.6007 6.6007 7.2074 7.2074 7.4888 7.4888 7.5258 7.5258 7.9074 7.9074 7.9348 7.9348 9.6334 9.6334 10.0904 10.0904 11.9903 11.9903 12.5092 12.5092 12.6857 12.6857 12.9992 12.9992 k = 0.4032 0.4563-0.0000 ( 4890 PWs) bands (ev): -3.0318 -3.0318 -3.0101 -3.0101 0.5572 0.5572 0.5897 0.5897 4.0980 4.0980 4.3297 4.3297 5.3508 5.3508 5.4321 5.4321 5.7834 5.7834 5.8698 5.8698 6.6143 6.6143 7.2203 7.2203 7.4690 7.4690 7.4956 7.4956 7.9024 7.9024 7.9435 7.9435 9.6936 9.6936 10.1841 10.1841 11.9444 11.9444 12.4663 12.4663 12.5950 12.5950 12.9593 12.9593 k = 0.3978 0.4656-0.0000 ( 4888 PWs) bands (ev): -3.0230 -3.0230 -3.0024 -3.0024 0.5639 0.5639 0.5898 0.5898 4.1459 4.1459 4.3531 4.3531 5.3701 5.3701 5.4269 5.4269 5.6965 5.6965 5.7912 5.7912 6.6304 6.6304 7.2327 7.2327 7.4528 7.4528 7.4642 7.4642 7.8976 7.8976 7.9518 7.9518 9.7524 9.7524 10.2792 10.2792 11.9030 11.9030 12.4288 12.4288 12.5053 12.5053 12.9222 12.9222 k = 0.3925 0.4749-0.0000 ( 4888 PWs) bands (ev): -3.0144 -3.0144 -2.9947 -2.9947 0.5703 0.5703 0.5900 0.5900 4.1958 4.1958 4.3783 4.3783 5.3846 5.3846 5.4258 5.4258 5.6112 5.6112 5.7104 5.7104 6.6491 6.6491 7.2444 7.2444 7.4300 7.4300 7.4408 7.4408 7.8932 7.8932 7.9598 7.9598 9.8091 9.8091 10.3758 10.3758 11.8661 11.8661 12.3975 12.3975 12.4166 12.4166 12.8881 12.8881 k = 0.3871 0.4842-0.0000 ( 4885 PWs) bands (ev): -3.0061 -3.0061 -2.9872 -2.9872 0.5764 0.5764 0.5902 0.5902 4.2474 4.2474 4.4052 4.4052 5.3924 5.3924 5.4301 5.4301 5.5282 5.5282 5.6284 5.6284 6.6705 6.6705 7.2554 7.2554 7.3958 7.3958 7.4301 7.4301 7.8891 7.8891 7.9674 7.9674 9.8630 9.8630 10.4735 10.4735 11.8337 11.8337 12.3284 12.3284 12.3734 12.3734 12.8571 12.8571 k = 0.3817 0.4935-0.0000 ( 4887 PWs) bands (ev): -2.9983 -2.9983 -2.9801 -2.9801 0.5820 0.5820 0.5906 0.5906 4.3007 4.3007 4.4339 4.4339 5.3946 5.3946 5.4326 5.4326 5.4536 5.4536 5.5461 5.5461 6.6945 6.6945 7.2653 7.2653 7.3604 7.3604 7.4218 7.4218 7.8855 7.8855 7.9746 7.9746 9.9132 9.9132 10.5724 10.5724 11.8055 11.8055 12.2407 12.2407 12.3571 12.3571 12.8294 12.8294 k = 0.3763 0.5029-0.0000 ( 4879 PWs) bands (ev): -2.9909 -2.9909 -2.9733 -2.9733 0.5872 0.5872 0.5911 0.5911 4.3556 4.3556 4.4643 4.4643 5.3633 5.3633 5.3987 5.3987 5.4460 5.4460 5.4683 5.4683 6.7211 6.7211 7.2727 7.2727 7.3256 7.3256 7.4150 7.4150 7.8823 7.8823 7.9813 7.9813 9.9590 9.9590 10.6720 10.6720 11.7816 11.7816 12.1535 12.1535 12.3497 12.3497 12.8050 12.8050 k = 0.3710 0.5122-0.0000 ( 4885 PWs) bands (ev): -2.9841 -2.9841 -2.9669 -2.9669 0.5915 0.5915 0.5921 0.5921 4.4118 4.4118 4.4963 4.4963 5.2890 5.2890 5.3773 5.3773 5.4020 5.4020 5.4601 5.4601 6.7501 6.7501 7.2680 7.2680 7.3010 7.3010 7.4095 7.4095 7.8796 7.8796 7.9875 7.9875 9.9998 9.9998 10.7721 10.7721 11.7616 11.7616 12.0664 12.0664 12.3518 12.3518 12.7840 12.7840 k = 0.3656 0.5215-0.0000 ( 4893 PWs) bands (ev): -2.9779 -2.9779 -2.9611 -2.9611 0.5924 0.5924 0.5960 0.5960 4.4691 4.4691 4.5298 4.5298 5.2164 5.2164 5.2992 5.2992 5.4030 5.4030 5.4655 5.4655 6.7811 6.7811 7.2375 7.2375 7.3007 7.3007 7.4048 7.4048 7.8774 7.8774 7.9930 7.9930 10.0349 10.0349 10.8723 10.8723 11.7451 11.7451 11.9797 11.9797 12.3641 12.3641 12.7666 12.7666 k = 0.3602 0.5308-0.0000 ( 4889 PWs) bands (ev): -2.9725 -2.9725 -2.9559 -2.9559 0.5931 0.5931 0.5995 0.5995 4.5270 4.5270 4.5648 4.5648 5.1472 5.1472 5.2219 5.2219 5.4065 5.4065 5.4692 5.4692 6.8139 6.8139 7.1995 7.1995 7.3066 7.3066 7.4007 7.4007 7.8757 7.8757 7.9979 7.9979 10.0642 10.0642 10.9721 10.9721 11.7316 11.7316 11.8936 11.8936 12.3870 12.3870 12.7527 12.7527 k = 0.3548 0.5401-0.0000 ( 4893 PWs) bands (ev): -2.9679 -2.9679 -2.9515 -2.9515 0.5938 0.5938 0.6024 0.6024 4.5839 4.5839 4.6018 4.6018 5.0819 5.0819 5.1481 5.1481 5.4109 5.4109 5.4710 5.4710 6.8480 6.8480 7.1603 7.1603 7.3129 7.3129 7.3971 7.3971 7.8745 7.8745 8.0021 8.0021 10.0873 10.0873 11.0710 11.0710 11.7187 11.7187 11.8103 11.8103 12.4206 12.4206 12.7423 12.7423 k = 0.3495 0.5494-0.0000 ( 4881 PWs) bands (ev): -2.9642 -2.9642 -2.9479 -2.9479 0.5945 0.5945 0.6047 0.6047 4.6302 4.6302 4.6485 4.6485 5.0215 5.0215 5.0794 5.0794 5.4159 5.4159 5.4711 5.4711 6.8827 6.8827 7.1211 7.1211 7.3185 7.3185 7.3938 7.3938 7.8737 7.8737 8.0055 8.0055 10.1045 10.1045 11.1684 11.1684 11.6904 11.6904 11.7454 11.7454 12.4647 12.4647 12.7352 12.7352 k = 0.3441 0.5587-0.0000 ( 4881 PWs) bands (ev): -2.9615 -2.9615 -2.9453 -2.9453 0.5951 0.5951 0.6064 0.6064 4.6645 4.6645 4.7019 4.7019 4.9682 4.9682 5.0186 5.0186 5.4208 5.4208 5.4700 5.4700 6.9171 6.9171 7.0834 7.0834 7.3232 7.3232 7.3910 7.3910 7.8733 7.8733 8.0079 8.0079 10.1161 10.1161 11.2633 11.2633 11.6189 11.6189 11.7265 11.7265 12.5189 12.5189 12.7310 12.7310 k = 0.3387 0.5680-0.0000 ( 4877 PWs) bands (ev): -2.9599 -2.9599 -2.9436 -2.9436 0.5955 0.5955 0.6073 0.6073 4.6908 4.6908 4.7471 4.7471 4.9277 4.9277 4.9715 4.9715 5.4247 5.4247 5.4686 5.4686 6.9484 6.9484 7.0500 7.0500 7.3263 7.3263 7.3891 7.3891 7.8731 7.8731 8.0094 8.0094 10.1225 10.1225 11.3542 11.3542 11.5361 11.5361 11.7223 11.7223 12.5820 12.5820 12.7261 12.7262 k = 0.3333 0.5774-0.0000 ( 4881 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5957 0.5957 0.6077 0.6077 4.7017 4.7017 4.7661 4.7661 4.9126 4.9126 4.9511 4.9511 5.4262 5.4262 5.4679 5.4679 6.9646 6.9646 7.0330 7.0330 7.3275 7.3275 7.3883 7.3883 7.8731 7.8731 8.0099 8.0099 10.1245 10.1245 11.4216 11.4216 11.4712 11.4712 11.7214 11.7214 12.6384 12.6384 12.6761 12.6761 k = 0.3333 0.5774-0.0000 ( 4881 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5957 0.5957 0.6077 0.6077 4.7017 4.7017 4.7661 4.7661 4.9126 4.9126 4.9511 4.9511 5.4262 5.4262 5.4679 5.4679 6.9646 6.9646 7.0330 7.0330 7.3275 7.3275 7.3883 7.3883 7.8731 7.8731 8.0099 8.0099 10.1245 10.1245 11.4216 11.4216 11.4712 11.4712 11.7214 11.7214 12.6384 12.6384 12.6761 12.6761 k = 0.3280 0.5680-0.0000 ( 4873 PWs) bands (ev): -2.9599 -2.9599 -2.9436 -2.9436 0.5955 0.5955 0.6073 0.6073 4.6898 4.6898 4.7509 4.7509 4.9229 4.9229 4.9736 4.9736 5.4245 5.4245 5.4687 5.4687 6.9492 6.9492 7.0492 7.0492 7.3262 7.3262 7.3892 7.3892 7.8731 7.8731 8.0094 8.0094 10.1228 10.1228 11.3564 11.3564 11.5338 11.5338 11.7219 11.7219 12.5801 12.5801 12.7260 12.7261 k = 0.3226 0.5587-0.0000 ( 4879 PWs) bands (ev): -2.9617 -2.9617 -2.9455 -2.9455 0.5949 0.5949 0.6064 0.6064 4.6597 4.6597 4.7204 4.7204 4.9501 4.9501 5.0241 5.0241 5.4194 5.4194 5.4707 5.4707 6.9216 6.9216 7.0798 7.0798 7.3223 7.3223 7.3918 7.3918 7.8728 7.8728 8.0078 8.0078 10.1181 10.1181 11.2720 11.2720 11.6091 11.6091 11.7228 11.7228 12.5112 12.5112 12.7267 12.7267 k = 0.3172 0.5494-0.0000 ( 4879 PWs) bands (ev): -2.9648 -2.9648 -2.9486 -2.9486 0.5937 0.5937 0.6047 0.6047 4.6220 4.6220 4.6869 4.6869 4.9892 4.9892 5.0848 5.0848 5.4117 5.4117 5.4727 5.4727 6.8939 6.8939 7.1130 7.1130 7.3160 7.3160 7.3961 7.3961 7.8722 7.8722 8.0050 8.0050 10.1112 10.1112 11.1874 11.1874 11.6712 11.6712 11.7293 11.7293 12.4486 12.4486 12.7209 12.7209 k = 0.3118 0.5401-0.0000 ( 4879 PWs) bands (ev): -2.9692 -2.9692 -2.9530 -2.9530 0.5919 0.5919 0.6025 0.6025 4.5836 4.5836 4.6549 4.6549 5.0356 5.0356 5.1496 5.1496 5.4024 5.4024 5.4734 5.4734 6.8690 6.8690 7.1465 7.1465 7.3075 7.3075 7.4018 7.4018 7.8709 7.8709 8.0011 8.0011 10.1029 10.1029 11.1035 11.1035 11.6901 11.6901 11.7673 11.7673 12.3950 12.3950 12.7094 12.7094 k = 0.3065 0.5308-0.0000 ( 4893 PWs) bands (ev): -2.9750 -2.9750 -2.9589 -2.9589 0.5894 0.5894 0.5995 0.5995 4.5478 4.5478 4.6260 4.6260 5.0864 5.0864 5.2164 5.2164 5.3919 5.3919 5.4719 5.4719 6.8483 6.8483 7.1793 7.1793 7.2973 7.2973 7.4085 7.4085 7.8689 7.8689 7.9959 7.9959 10.0938 10.0938 11.0211 11.0211 11.6780 11.6780 11.8214 11.8214 12.3529 12.3529 12.6915 12.6915 k = 0.3011 0.5215-0.0000 ( 4893 PWs) bands (ev): -2.9821 -2.9821 -2.9662 -2.9662 0.5861 0.5861 0.5960 0.5960 4.5160 4.5160 4.6008 4.6008 5.1406 5.1406 5.2843 5.2843 5.3806 5.3806 5.4676 5.4676 6.8327 6.8327 7.2111 7.2111 7.2857 7.2857 7.4162 7.4162 7.8657 7.8657 7.9894 7.9894 10.0846 10.0846 10.9404 10.9404 11.6526 11.6526 11.8712 11.8712 12.3242 12.3242 12.6677 12.6677 k = 0.2957 0.5122-0.0000 ( 4885 PWs) bands (ev): -2.9907 -2.9907 -2.9749 -2.9749 0.5819 0.5819 0.5918 0.5918 4.4893 4.4893 4.5798 4.5798 5.1973 5.1973 5.3512 5.3512 5.3702 5.3702 5.4602 5.4602 6.8229 6.8229 7.2408 7.2408 7.2740 7.2740 7.4246 7.4246 7.8613 7.8613 7.9816 7.9816 10.0757 10.0757 10.8618 10.8618 11.6157 11.6157 11.9130 11.9130 12.3097 12.3097 12.6401 12.6401 k = 0.2903 0.5029-0.0000 ( 4885 PWs) bands (ev): -3.0008 -3.0008 -2.9851 -2.9851 0.5767 0.5767 0.5870 0.5870 4.4681 4.4681 4.5631 4.5631 5.2562 5.2562 5.3552 5.3552 5.4189 5.4189 5.4528 5.4528 6.8192 6.8192 7.2524 7.2524 7.2780 7.2780 7.4338 7.4338 7.8554 7.8554 7.9723 7.9723 10.0677 10.0677 10.7856 10.7856 11.5685 11.5685 11.9448 11.9448 12.3090 12.3090 12.6117 12.6117 k = 0.2849 0.4935-0.0000 ( 4879 PWs) bands (ev): -3.0123 -3.0123 -2.9968 -2.9968 0.5705 0.5705 0.5816 0.5816 4.4530 4.4530 4.5508 4.5508 5.3169 5.3169 5.3426 5.3426 5.4279 5.4279 5.4977 5.4977 6.8219 6.8219 7.2392 7.2392 7.3047 7.3047 7.4436 7.4436 7.8480 7.8480 7.9615 7.9615 10.0609 10.0609 10.7123 10.7123 11.5126 11.5126 11.9650 11.9650 12.3204 12.3204 12.5863 12.5863 k = 0.2796 0.4842-0.0000 ( 4875 PWs) bands (ev): -3.0252 -3.0252 -3.0100 -3.0100 0.5632 0.5632 0.5756 0.5756 4.4440 4.4440 4.5431 4.5431 5.3293 5.3293 5.3780 5.3780 5.4109 5.4109 5.5666 5.5666 6.8311 6.8311 7.2228 7.2228 7.3326 7.3326 7.4541 7.4541 7.8389 7.8389 7.9491 7.9491 10.0557 10.0557 10.6423 10.6423 11.4499 11.4499 11.9720 11.9720 12.3420 12.3420 12.5675 12.5675 k = 0.2742 0.4749-0.0000 ( 4889 PWs) bands (ev): -3.0396 -3.0396 -3.0247 -3.0247 0.5549 0.5549 0.5689 0.5689 4.4415 4.4415 4.5400 4.5400 5.3156 5.3156 5.3839 5.3839 5.4459 5.4459 5.6367 5.6367 6.8466 6.8466 7.2051 7.2051 7.3600 7.3600 7.4651 7.4651 7.8281 7.8281 7.9348 7.9348 10.0524 10.0524 10.5758 10.5758 11.3823 11.3823 11.9646 11.9646 12.3719 12.3719 12.5579 12.5579 k = 0.2688 0.4656-0.0000 ( 4889 PWs) bands (ev): -3.0554 -3.0554 -3.0409 -3.0409 0.5455 0.5455 0.5615 0.5615 4.4455 4.4455 4.5415 4.5415 5.3012 5.3012 5.3578 5.3578 5.5112 5.5112 5.7070 5.7070 6.8680 6.8680 7.1866 7.1866 7.3864 7.3864 7.4768 7.4768 7.8157 7.8157 7.9187 7.9187 10.0513 10.0513 10.5133 10.5133 11.3113 11.3113 11.9431 11.9431 12.4085 12.4085 12.5587 12.5587 k = 0.2634 0.4563-0.0000 ( 4887 PWs) bands (ev): -3.0727 -3.0727 -3.0586 -3.0586 0.5351 0.5351 0.5535 0.5535 4.4560 4.4560 4.5475 4.5475 5.2855 5.2855 5.3292 5.3292 5.5785 5.5785 5.7774 5.7774 6.8950 6.8950 7.1672 7.1672 7.4120 7.4120 7.4889 7.4889 7.8020 7.8020 7.9006 7.9006 10.0526 10.0526 10.4551 10.4551 11.2380 11.2380 11.9092 11.9092 12.4507 12.4507 12.5694 12.5694 k = 0.2581 0.4470-0.0000 ( 4895 PWs) bands (ev): -3.0913 -3.0913 -3.0777 -3.0777 0.5238 0.5238 0.5448 0.5448 4.4730 4.4730 4.5582 4.5582 5.2667 5.2667 5.3008 5.3008 5.6473 5.6473 5.8477 5.8477 6.9270 6.9270 7.1472 7.1472 7.4364 7.4364 7.5016 7.5016 7.7872 7.7872 7.8803 7.8803 10.0564 10.0564 10.4015 10.4015 11.1634 11.1634 11.8654 11.8654 12.4975 12.4975 12.5882 12.5882 k = 0.2527 0.4377-0.0000 ( 4883 PWs) bands (ev): -3.1113 -3.1113 -3.0982 -3.0982 0.5116 0.5116 0.5353 0.5353 4.4966 4.4966 4.5733 4.5733 5.2414 5.2414 5.2765 5.2765 5.7175 5.7175 5.9177 5.9177 6.9635 6.9635 7.1267 7.1267 7.4594 7.4594 7.5147 7.5147 7.7717 7.7717 7.8578 7.8578 10.0629 10.0629 10.3530 10.3530 11.0882 11.0882 11.8142 11.8142 12.5481 12.5481 12.6135 12.6135 k = 0.2473 0.4284-0.0000 ( 4879 PWs) bands (ev): -3.1325 -3.1325 -3.1201 -3.1201 0.4985 0.4985 0.5251 0.5251 4.5265 4.5265 4.5929 4.5929 5.2094 5.2094 5.2572 5.2572 5.7889 5.7889 5.9874 5.9874 7.0038 7.0038 7.1058 7.1058 7.4805 7.4805 7.5281 7.5281 7.7563 7.7563 7.8331 7.8331 10.0723 10.0723 10.3097 10.3097 11.0129 11.0129 11.7579 11.7579 12.6015 12.6015 12.6437 12.6437 k = 0.2419 0.4190-0.0000 ( 4879 PWs) bands (ev): -3.1551 -3.1551 -3.1434 -3.1434 0.4848 0.4848 0.5141 0.5141 4.5626 4.5626 4.6170 4.6170 5.1740 5.1740 5.2401 5.2401 5.8615 5.8615 6.0568 6.0568 7.0473 7.0473 7.0848 7.0848 7.4991 7.4991 7.5415 7.5415 7.7419 7.7419 7.8062 7.8062 10.0845 10.0845 10.2719 10.2719 10.9380 10.9380 11.6982 11.6982 12.6554 12.6554 12.6794 12.6794 k = 0.2366 0.4097-0.0000 ( 4871 PWs) bands (ev): -3.1788 -3.1788 -3.1678 -3.1678 0.4704 0.4704 0.5023 0.5023 4.6049 4.6049 4.6454 4.6454 5.1375 5.1375 5.2233 5.2233 5.9352 5.9352 6.1257 6.1257 7.0632 7.0632 7.0942 7.0942 7.5143 7.5143 7.5544 7.5544 7.7298 7.7298 7.7776 7.7776 10.0997 10.0997 10.2398 10.2398 10.8640 10.8640 11.6363 11.6363 12.7018 12.7018 12.7269 12.7269 k = 0.2312 0.4004-0.0000 ( 4867 PWs) bands (ev): -3.2037 -3.2037 -3.1935 -3.1935 0.4556 0.4556 0.4896 0.4896 4.6530 4.6530 4.6782 4.6782 5.1009 5.1009 5.2062 5.2062 6.0099 6.0099 6.1940 6.1940 7.0422 7.0422 7.1426 7.1426 7.5252 7.5252 7.5655 7.5655 7.7215 7.7215 7.7482 7.7482 10.1179 10.1179 10.2137 10.2137 10.7912 10.7912 11.5732 11.5732 12.7402 12.7402 12.7854 12.7854 k = 0.2258 0.3911-0.0000 ( 4855 PWs) bands (ev): -3.2298 -3.2298 -3.2202 -3.2202 0.4405 0.4405 0.4760 0.4760 4.7067 4.7067 4.7152 4.7152 5.0649 5.0649 5.1884 5.1884 6.0855 6.0855 6.2616 6.2616 7.0213 7.0213 7.1928 7.1928 7.5307 7.5307 7.5730 7.5730 7.7116 7.7116 7.7267 7.7267 10.1391 10.1391 10.1936 10.1936 10.7200 10.7200 11.5096 11.5096 12.7769 12.7769 12.8475 12.8475 k = 0.2204 0.3818-0.0000 ( 4849 PWs) bands (ev): -3.2570 -3.2570 -3.2479 -3.2479 0.4251 0.4251 0.4614 0.4614 4.7556 4.7556 4.7665 4.7665 5.0302 5.0302 5.1695 5.1695 6.1620 6.1620 6.3284 6.3284 7.0007 7.0007 7.2442 7.2442 7.5300 7.5300 7.5740 7.5740 7.6883 7.6883 7.7289 7.7289 10.1626 10.1626 10.1802 10.1802 10.6508 10.6508 11.4460 11.4460 12.8126 12.8126 12.9111 12.9111 k = 0.2151 0.3725-0.0000 ( 4843 PWs) bands (ev): -3.2852 -3.2852 -3.2764 -3.2764 0.4096 0.4096 0.4458 0.4458 4.8007 4.8007 4.8308 4.8308 4.9972 4.9972 5.1495 5.1495 6.2393 6.2393 6.3944 6.3944 6.9807 6.9807 7.2962 7.2962 7.5235 7.5235 7.5633 7.5633 7.6716 7.6716 7.7400 7.7400 10.1695 10.1695 10.1923 10.1923 10.5839 10.5839 11.3830 11.3830 12.8469 12.8469 12.9753 12.9753 k = 0.2097 0.3632-0.0000 ( 4851 PWs) bands (ev): -3.3146 -3.3146 -3.3056 -3.3056 0.3941 0.3941 0.4292 0.4292 4.8495 4.8495 4.8997 4.8997 4.9665 4.9665 5.1281 5.1281 6.3171 6.3171 6.4592 6.4592 6.9614 6.9614 7.3482 7.3482 7.5117 7.5117 7.5396 7.5396 7.6676 7.6676 7.7557 7.7557 10.1676 10.1676 10.2221 10.2221 10.5199 10.5199 11.3208 11.3208 12.8790 12.8790 13.0397 13.0397 k = 0.2043 0.3539-0.0000 ( 4855 PWs) bands (ev): -3.3451 -3.3451 -3.3352 -3.3352 0.3787 0.3787 0.4116 0.4116 4.9019 4.9019 4.9360 4.9360 4.9756 4.9756 5.1052 5.1052 6.3955 6.3955 6.5228 6.5228 6.9430 6.9430 7.3987 7.3987 7.4896 7.4896 7.5146 7.5146 7.6728 7.6728 7.7741 7.7741 10.1709 10.1709 10.2551 10.2551 10.4591 10.4591 11.2597 11.2597 12.9077 12.9077 13.1033 13.1033 k = 0.1989 0.3445-0.0000 ( 4851 PWs) bands (ev): -3.3765 -3.3765 -3.3653 -3.3653 0.3636 0.3636 0.3929 0.3929 4.9105 4.9105 4.9585 4.9585 5.0520 5.0520 5.0815 5.0815 6.4743 6.4743 6.5849 6.5849 6.9257 6.9257 7.4348 7.4348 7.4614 7.4614 7.5026 7.5026 7.6830 7.6830 7.7940 7.7940 10.1795 10.1795 10.2904 10.2904 10.4025 10.4025 11.2001 11.2001 12.9320 12.9320 13.1653 13.1653 k = 0.1935 0.3352-0.0000 ( 4857 PWs) bands (ev): -3.4089 -3.4089 -3.3957 -3.3957 0.3487 0.3487 0.3731 0.3731 4.8877 4.8877 5.0174 5.0174 5.0537 5.0537 5.1359 5.1359 6.5532 6.5532 6.6453 6.6453 6.9097 6.9097 7.3987 7.3987 7.4731 7.4731 7.5188 7.5188 7.6963 7.6963 7.8144 7.8144 10.1933 10.1933 10.3207 10.3207 10.3578 10.3578 11.1421 11.1421 12.9503 12.9503 13.2341 13.2456 k = 0.1882 0.3259-0.0000 ( 4847 PWs) bands (ev): -3.4420 -3.4420 -3.4263 -3.4263 0.3342 0.3342 0.3522 0.3522 4.8680 4.8680 5.0236 5.0236 5.0822 5.0822 5.2214 5.2214 6.6318 6.6318 6.7038 6.7038 6.8953 6.8953 7.3491 7.3491 7.4680 7.4680 7.5627 7.5627 7.7119 7.7119 7.8346 7.8346 10.2115 10.2115 10.2930 10.2930 10.3784 10.3784 11.0860 11.0860 12.9606 12.9606 13.1701 13.1701 k = 0.1828 0.3166-0.0000 ( 4839 PWs) bands (ev): -3.4758 -3.4758 -3.4572 -3.4572 0.3201 0.3201 0.3302 0.3302 4.8516 4.8516 4.9933 4.9933 5.1481 5.1481 5.3104 5.3104 6.7091 6.7091 6.7608 6.7608 6.8828 6.8828 7.2967 7.2967 7.4612 7.4612 7.6094 7.6094 7.7299 7.7299 7.8542 7.8542 10.2296 10.2296 10.2551 10.2551 10.4214 10.4214 11.0319 11.0319 12.9608 12.9608 13.0910 13.0910 k = 0.1774 0.3073-0.0000 ( 4839 PWs) bands (ev): -3.5100 -3.5100 -3.4883 -3.4883 0.3062 0.3062 0.3075 0.3075 4.8387 4.8387 4.9606 4.9606 5.2173 5.2173 5.4021 5.4021 6.7818 6.7818 6.8190 6.8190 6.8724 6.8724 7.2425 7.2425 7.4563 7.4563 7.6550 7.6550 7.7506 7.7506 7.8727 7.8727 10.2059 10.2059 10.2670 10.2670 10.4682 10.4682 10.9801 10.9801 12.9471 12.9471 13.0138 13.0138 k = 0.1720 0.2980-0.0000 ( 4847 PWs) bands (ev): -3.5447 -3.5447 -3.5195 -3.5195 0.2830 0.2830 0.2935 0.2935 4.8295 4.8295 4.9258 4.9258 5.2895 5.2895 5.4959 5.4959 6.8416 6.8416 6.8645 6.8645 6.8857 6.8857 7.1876 7.1876 7.4538 7.4538 7.6985 7.6985 7.7743 7.7743 7.8899 7.8899 10.1722 10.1722 10.2977 10.2977 10.5175 10.5175 10.9307 10.9307 12.9059 12.9059 12.9511 12.9511 k = 0.1667 0.2887-0.0000 ( 4857 PWs) bands (ev): -3.5796 -3.5796 -3.5506 -3.5506 0.2580 0.2580 0.2810 0.2810 4.8239 4.8239 4.8892 4.8892 5.3644 5.3644 5.5914 5.5914 6.8594 6.8594 6.8883 6.8883 6.9597 6.9597 7.1330 7.1330 7.4541 7.4541 7.7395 7.7395 7.8015 7.8015 7.9055 7.9055 10.1434 10.1434 10.3328 10.3328 10.5690 10.5690 10.8840 10.8840 12.8334 12.8334 12.9071 12.9071 k = 0.1613 0.2794-0.0000 ( 4873 PWs) bands (ev): -3.6147 -3.6147 -3.5817 -3.5817 0.2320 0.2320 0.2690 0.2690 4.8211 4.8211 4.8515 4.8515 5.4418 5.4418 5.6876 5.6876 6.8581 6.8581 6.9251 6.9251 7.0309 7.0309 7.0850 7.0850 7.4571 7.4571 7.7783 7.7783 7.8323 7.8323 7.9193 7.9193 10.1202 10.1202 10.3712 10.3712 10.6221 10.6221 10.8403 10.8403 12.7533 12.7533 12.8587 12.8587 k = 0.1559 0.2701-0.0000 ( 4877 PWs) bands (ev): -3.6498 -3.6498 -3.6126 -3.6126 0.2052 0.2052 0.2576 0.2576 4.8052 4.8052 4.8292 4.8292 5.5214 5.5214 5.7836 5.7836 6.8609 6.8609 6.9476 6.9476 7.0259 7.0259 7.1215 7.1215 7.4629 7.4629 7.8152 7.8152 7.8663 7.8663 7.9312 7.9312 10.1031 10.1031 10.4123 10.4123 10.6758 10.6758 10.8006 10.8006 12.6721 12.6721 12.8015 12.8015 k = 0.1505 0.2607-0.0000 ( 4881 PWs) bands (ev): -3.6849 -3.6849 -3.6433 -3.6433 0.1775 0.1775 0.2468 0.2468 4.7650 4.7650 4.8334 4.8334 5.6029 5.6029 5.8785 5.8785 6.8687 6.8687 6.9318 6.9318 7.0141 7.0141 7.1969 7.1969 7.4712 7.4712 7.8501 7.8501 7.9039 7.9039 7.9413 7.9413 10.0923 10.0923 10.4556 10.4556 10.7223 10.7223 10.7723 10.7723 12.5914 12.5914 12.7362 12.7362 k = 0.1452 0.2514-0.0000 ( 4877 PWs) bands (ev): -3.7198 -3.7198 -3.6736 -3.6736 0.1492 0.1492 0.2366 0.2366 4.7215 4.7215 4.8433 4.8433 5.6859 5.6859 5.9707 5.9707 6.8824 6.8824 6.8851 6.8851 7.0265 7.0265 7.2735 7.2735 7.4818 7.4818 7.8818 7.8818 7.9460 7.9460 7.9496 7.9496 10.0880 10.0880 10.5006 10.5006 10.7156 10.7156 10.8015 10.8015 12.5119 12.5119 12.6644 12.6644 k = 0.1398 0.2421-0.0000 ( 4889 PWs) bands (ev): -3.7545 -3.7545 -3.7036 -3.7036 0.1204 0.1204 0.2269 0.2269 4.6766 4.6766 4.8573 4.8573 5.7700 5.7700 6.0588 6.0588 6.8319 6.8319 6.9039 6.9039 7.0399 7.0399 7.3499 7.3499 7.4944 7.4944 7.9091 7.9091 7.9564 7.9564 7.9937 7.9937 10.0900 10.0900 10.5463 10.5463 10.6871 10.6871 10.8565 10.8565 12.4343 12.4343 12.5877 12.5877 k = 0.1344 0.2328-0.0000 ( 4877 PWs) bands (ev): -3.7888 -3.7888 -3.7331 -3.7331 0.0911 0.0911 0.2178 0.2178 4.6305 4.6305 4.8753 4.8753 5.8546 5.8546 6.1409 6.1409 6.7788 6.7788 6.9337 6.9337 7.0499 7.0499 7.4257 7.4257 7.5084 7.5084 7.9316 7.9316 7.9622 7.9622 8.0468 8.0468 10.0984 10.0984 10.5912 10.5912 10.6608 10.6608 10.9139 10.9139 12.3591 12.3591 12.5076 12.5076 k = 0.1290 0.2235-0.0000 ( 4871 PWs) bands (ev): -3.8226 -3.8226 -3.7620 -3.7620 0.0614 0.0614 0.2092 0.2092 4.5838 4.5838 4.8970 4.8970 5.9386 5.9386 6.2154 6.2154 6.7273 6.7273 6.9731 6.9731 7.0562 7.0562 7.5009 7.5009 7.5232 7.5232 7.9491 7.9491 7.9675 7.9675 8.1050 8.1050 10.1129 10.1129 10.6197 10.6197 10.6536 10.6536 10.9713 10.9713 12.2872 12.2872 12.4250 12.4250 k = 0.1237 0.2142-0.0000 ( 4867 PWs) bands (ev): -3.8559 -3.8559 -3.7904 -3.7904 0.0316 0.0316 0.2012 0.2012 4.5365 4.5365 4.9223 4.9223 6.0207 6.0207 6.2810 6.2810 6.6791 6.6791 7.0226 7.0226 7.0595 7.0595 7.5380 7.5380 7.5759 7.5759 7.9617 7.9617 7.9731 7.9731 8.1675 8.1675 10.1332 10.1332 10.6054 10.6054 10.6916 10.6916 11.0274 11.0274 12.2193 12.2193 12.3409 12.3409 k = 0.1183 0.2049-0.0000 ( 4869 PWs) bands (ev): -3.8885 -3.8885 -3.8180 -3.8180 0.0017 0.0017 0.1936 0.1936 4.4890 4.4890 4.9511 4.9511 6.0983 6.0983 6.3373 6.3373 6.6364 6.6364 7.0583 7.0583 7.0840 7.0840 7.5523 7.5523 7.6507 7.6507 7.9699 7.9699 7.9793 7.9793 8.2338 8.2338 10.1591 10.1591 10.5873 10.5873 10.7353 10.7353 11.0813 11.0813 12.1563 12.1563 12.2560 12.2561 k = 0.1129 0.1956-0.0000 ( 4871 PWs) bands (ev): -3.9203 -3.9203 -3.8449 -3.8449 -0.0281 -0.0281 0.1865 0.1865 4.4416 4.4416 4.9832 4.9832 6.1672 6.1672 6.3848 6.3848 6.6031 6.6031 7.0579 7.0579 7.1515 7.1515 7.5650 7.5650 7.7260 7.7260 7.9742 7.9742 7.9866 7.9866 8.3033 8.3033 10.1901 10.1901 10.5716 10.5716 10.7778 10.7778 11.1316 11.1316 12.0994 12.0994 12.1709 12.1709 k = 0.1075 0.1862-0.0000 ( 4875 PWs) bands (ev): -3.9513 -3.9513 -3.8709 -3.8709 -0.0577 -0.0577 0.1799 0.1799 4.3945 4.3945 5.0184 5.0184 6.2197 6.2197 6.4245 6.4245 6.5859 6.5859 7.0568 7.0568 7.2257 7.2257 7.5753 7.5753 7.8021 7.8021 7.9737 7.9737 7.9966 7.9966 8.3756 8.3756 10.2257 10.2257 10.5586 10.5586 10.8178 10.8178 11.1768 11.1768 12.0498 12.0498 12.0862 12.0862 k = 0.1022 0.1769-0.0000 ( 4871 PWs) bands (ev): -3.9813 -3.9813 -3.8961 -3.8961 -0.0869 -0.0869 0.1737 0.1737 4.3480 4.3480 5.0566 5.0566 6.2472 6.2472 6.4580 6.4580 6.5923 6.5923 7.0570 7.0570 7.3031 7.3031 7.5827 7.5827 7.8790 7.8790 7.9694 7.9694 8.0105 8.0105 8.4501 8.4501 10.2654 10.2654 10.5485 10.5485 10.8544 10.8544 11.2151 11.2151 11.9983 11.9983 12.0132 12.0132 k = 0.0968 0.1676-0.0000 ( 4881 PWs) bands (ev): -4.0103 -4.0103 -3.9204 -3.9204 -0.1157 -0.1157 0.1679 0.1679 4.3023 4.3023 5.0974 5.0974 6.2475 6.2475 6.4868 6.4868 6.6225 6.6225 7.0610 7.0610 7.3807 7.3807 7.5867 7.5867 7.9417 7.9417 7.9767 7.9767 8.0290 8.0290 8.5265 8.5265 10.3087 10.3087 10.5411 10.5411 10.8870 10.8870 11.2446 11.2446 11.9163 11.9163 11.9823 11.9823 k = 0.0914 0.1583-0.0000 ( 4877 PWs) bands (ev): -4.0383 -4.0383 -3.9436 -3.9436 -0.1437 -0.1437 0.1625 0.1625 4.2577 4.2577 5.1407 5.1407 6.2285 6.2285 6.5119 6.5119 6.6658 6.6658 7.0718 7.0718 7.4556 7.4556 7.5874 7.5874 7.9372 7.9372 8.0376 8.0376 8.0647 8.0647 8.6042 8.6042 10.3550 10.3550 10.5361 10.5361 10.9150 10.9150 11.2636 11.2636 11.8334 11.8334 11.9655 11.9655 k = 0.0860 0.1490-0.0000 ( 4887 PWs) bands (ev): -4.0650 -4.0650 -3.9658 -3.9658 -0.1710 -0.1710 0.1575 0.1575 4.2145 4.2145 5.1862 5.1862 6.1991 6.1991 6.5344 6.5344 6.7094 6.7094 7.0935 7.0935 7.5257 7.5257 7.5850 7.5850 7.9189 7.9189 8.0687 8.0687 8.1480 8.1480 8.6829 8.6829 10.4036 10.4036 10.5334 10.5334 10.9378 10.9378 11.2716 11.2716 11.7515 11.7515 11.9617 11.9617 k = 0.0806 0.1397-0.0000 ( 4883 PWs) bands (ev): -4.0905 -4.0905 -3.9869 -3.9869 -0.1974 -0.1974 0.1528 0.1528 4.1727 4.1727 5.2334 5.2334 6.1652 6.1652 6.5550 6.5550 6.7444 6.7444 7.1293 7.1293 7.5797 7.5797 7.5895 7.5895 7.8959 7.8959 8.0965 8.0965 8.2437 8.2437 8.7621 8.7621 10.4536 10.4536 10.5330 10.5330 10.9551 10.9551 11.2690 11.2690 11.6706 11.6706 11.9699 11.9699 k = 0.0753 0.1304-0.0000 ( 4871 PWs) bands (ev): -4.1147 -4.1147 -4.0069 -4.0069 -0.2227 -0.2227 0.1484 0.1484 4.1328 4.1328 5.2822 5.2822 6.1297 6.1297 6.5742 6.5742 6.7671 6.7671 7.1798 7.1798 7.5726 7.5726 7.6457 7.6457 7.8692 7.8692 8.1258 8.1258 8.3455 8.3455 8.8415 8.8415 10.5014 10.5014 10.5373 10.5373 10.9666 10.9666 11.2575 11.2575 11.5910 11.5910 11.9880 11.9880 k = 0.0699 0.1211-0.0000 ( 4879 PWs) bands (ev): -4.1375 -4.1375 -4.0257 -4.0257 -0.2468 -0.2468 0.1444 0.1444 4.0947 4.0947 5.3320 5.3320 6.0943 6.0943 6.5923 6.5923 6.7788 6.7788 7.2420 7.2420 7.5637 7.5637 7.6944 7.6944 7.8394 7.8394 8.1563 8.1563 8.4522 8.4522 8.9205 8.9205 10.5251 10.5251 10.5673 10.5673 10.9724 10.9724 11.2396 11.2396 11.5127 11.5127 12.0135 12.0135 k = 0.0645 0.1117-0.0000 ( 4869 PWs) bands (ev): -4.1589 -4.1589 -4.0432 -4.0432 -0.2696 -0.2696 0.1407 0.1407 4.0588 4.0588 5.3825 5.3825 6.0599 6.0599 6.6094 6.6094 6.7823 6.7823 7.3119 7.3119 7.5539 7.5539 7.7351 7.7351 7.8081 7.8081 8.1874 8.1874 8.5624 8.5624 8.9987 8.9987 10.5293 10.5293 10.6171 10.6171 10.9727 10.9727 11.2174 11.2174 11.4359 11.4359 12.0435 12.0435 k = 0.0591 0.1024-0.0000 ( 4877 PWs) bands (ev): -4.1787 -4.1787 -4.0595 -4.0595 -0.2910 -0.2910 0.1374 0.1374 4.0251 4.0251 5.4332 5.4332 6.0271 6.0271 6.6258 6.6258 6.7806 6.7806 7.3854 7.3854 7.5434 7.5434 7.7562 7.7562 7.7878 7.7878 8.2184 8.2184 8.6751 8.6751 9.0755 9.0755 10.5311 10.5311 10.6687 10.6687 10.9677 10.9677 11.1930 11.1930 11.3606 11.3606 12.0756 12.0756 k = 0.0538 0.0931-0.0000 ( 4889 PWs) bands (ev): -4.1970 -4.1970 -4.0745 -4.0745 -0.3109 -0.3109 0.1343 0.1343 3.9938 3.9938 5.4834 5.4834 5.9964 5.9964 6.6413 6.6413 6.7758 6.7758 7.4598 7.4598 7.5329 7.5329 7.7295 7.7295 7.8084 7.8084 8.2489 8.2489 8.7887 8.7887 9.1504 9.1504 10.5319 10.5319 10.7194 10.7194 10.9580 10.9580 11.1677 11.1677 11.2872 11.2872 12.1075 12.1075 k = 0.0484 0.0838-0.0000 ( 4893 PWs) bands (ev): -4.2137 -4.2137 -4.0882 -4.0882 -0.3293 -0.3293 0.1315 0.1315 3.9652 3.9652 5.5327 5.5327 5.9680 5.9680 6.6559 6.6559 6.7694 6.7694 7.5213 7.5213 7.5337 7.5337 7.6938 7.6938 7.8325 7.8325 8.2783 8.2783 8.9020 8.9020 9.2226 9.2226 10.5316 10.5316 10.7682 10.7682 10.9445 10.9445 11.1423 11.1423 11.2163 11.2163 12.1373 12.1373 k = 0.0430 0.0745-0.0000 ( 4893 PWs) bands (ev): -4.2288 -4.2288 -4.1005 -4.1005 -0.3459 -0.3459 0.1290 0.1290 3.9392 3.9392 5.5803 5.5803 5.9421 5.9421 6.6695 6.6695 6.7623 6.7623 7.5122 7.5122 7.6012 7.6012 7.6585 7.6585 7.8533 7.8533 8.3059 8.3059 9.0135 9.0135 9.2914 9.2914 10.5297 10.5297 10.8141 10.8141 10.9280 10.9280 11.1155 11.1155 11.1507 11.1507 12.1630 12.1630 k = 0.0376 0.0652-0.0000 ( 4885 PWs) bands (ev): -4.2422 -4.2422 -4.1114 -4.1114 -0.3607 -0.3607 0.1268 0.1268 3.9160 3.9160 5.6254 5.6254 5.9189 5.9189 6.6820 6.6820 6.7551 6.7551 7.5029 7.5029 7.6170 7.6170 7.6718 7.6718 7.8707 7.8707 8.3315 8.3315 9.1216 9.1216 9.3562 9.3562 10.5261 10.5261 10.8558 10.8558 10.9101 10.9101 11.0717 11.0717 11.1075 11.1075 12.1827 12.1827 k = 0.0323 0.0559-0.0000 ( 4877 PWs) bands (ev): -4.2538 -4.2538 -4.1209 -4.1209 -0.3737 -0.3737 0.1249 0.1249 3.8957 3.8957 5.6672 5.6672 5.8986 5.8986 6.6932 6.6932 6.7483 6.7483 7.4944 7.4944 7.5843 7.5843 7.7294 7.7294 7.8851 7.8851 8.3545 8.3545 9.2245 9.2245 9.4159 9.4159 10.5201 10.5201 10.8824 10.8824 10.9016 10.9016 11.0133 11.0133 11.0858 11.0858 12.1954 12.1954 k = 0.0269 0.0466-0.0000 ( 4879 PWs) bands (ev): -4.2638 -4.2638 -4.1289 -4.1289 -0.3849 -0.3849 0.1233 0.1233 3.8784 3.8784 5.7049 5.7049 5.8812 5.8812 6.7031 6.7031 6.7421 6.7421 7.4869 7.4869 7.5531 7.5531 7.7809 7.7809 7.8973 7.8973 8.3745 8.3745 9.3199 9.3199 9.4698 9.4698 10.5116 10.5116 10.8677 10.8677 10.9280 10.9280 10.9590 10.9590 11.0702 11.0702 12.2021 12.2021 k = 0.0215 0.0372-0.0000 ( 4871 PWs) bands (ev): -4.2719 -4.2719 -4.1356 -4.1356 -0.3940 -0.3940 0.1220 0.1220 3.8641 3.8641 5.7374 5.7374 5.8669 5.8669 6.7113 6.7113 6.7368 6.7368 7.4803 7.4803 7.5259 7.5259 7.8238 7.8238 7.9079 7.9079 8.3914 8.3914 9.4047 9.4047 9.5174 9.5174 10.5005 10.5005 10.8498 10.8498 10.9077 10.9077 10.9560 10.9560 11.0594 11.0594 12.2046 12.2046 k = 0.0161 0.0279-0.0000 ( 4861 PWs) bands (ev): -4.2783 -4.2783 -4.1407 -4.1407 -0.4012 -0.4012 0.1210 0.1210 3.8530 3.8530 5.7639 5.7639 5.8557 5.8557 6.7178 6.7178 6.7326 6.7326 7.4746 7.4746 7.5039 7.5039 7.8562 7.8562 7.9178 7.9178 8.4048 8.4048 9.4750 9.4750 9.5584 9.5584 10.4876 10.4876 10.8337 10.8337 10.8691 10.8691 10.9732 10.9732 11.0538 11.0538 12.2049 12.2049 k = 0.0108 0.0186-0.0000 ( 4869 PWs) bands (ev): -4.2828 -4.2828 -4.1444 -4.1444 -0.4064 -0.4064 0.1203 0.1203 3.8450 3.8450 5.7835 5.7835 5.8476 5.8476 6.7224 6.7224 6.7297 6.7297 7.4694 7.4694 7.4884 7.4884 7.8773 7.8773 7.9275 7.9275 8.4146 8.4146 9.5258 9.5258 9.5926 9.5926 10.4747 10.4747 10.8204 10.8204 10.8414 10.8414 10.9829 10.9829 11.0529 11.0529 12.2045 12.2045 k = 0.0054 0.0093-0.0000 ( 4873 PWs) bands (ev): -4.2856 -4.2856 -4.1467 -4.1467 -0.4095 -0.4095 0.1198 0.1198 3.8402 3.8402 5.7956 5.7956 5.8428 5.8428 6.7246 6.7246 6.7284 6.7284 7.4647 7.4647 7.4804 7.4804 7.8881 7.8881 7.9353 7.9353 8.4205 8.4205 9.5550 9.5550 9.6173 9.6173 10.4648 10.4648 10.8105 10.8105 10.8261 10.8261 10.9869 10.9869 11.0544 11.0544 12.2040 12.2040 k = 0.0000 0.0000 0.0000 ( 4869 PWs) bands (ev): -4.2865 -4.2865 -4.1474 -4.1474 -0.4105 -0.4105 0.1197 0.1197 3.8386 3.8386 5.7997 5.7997 5.8412 5.8412 6.7250 6.7250 6.7284 6.7284 7.4627 7.4627 7.4781 7.4781 7.8913 7.8913 7.9383 7.9383 8.4224 8.4224 9.5642 9.5642 9.6266 9.6266 10.4611 10.4611 10.8066 10.8066 10.8215 10.8215 10.9879 10.9879 11.0553 11.0553 12.2038 12.2038 k = 0.0000 0.0000 0.0000 ( 4869 PWs) bands (ev): -4.2865 -4.2865 -4.1474 -4.1474 -0.4105 -0.4105 0.1197 0.1197 3.8386 3.8386 5.7997 5.7997 5.8412 5.8412 6.7250 6.7250 6.7284 6.7284 7.4627 7.4627 7.4781 7.4781 7.8913 7.8913 7.9383 7.9383 8.4224 8.4224 9.5642 9.5642 9.6266 9.6266 10.4611 10.4611 10.8066 10.8066 10.8215 10.8215 10.9879 10.9879 11.0553 11.0553 12.2038 12.2038 k = 0.0000 0.0000 0.0108 ( 4881 PWs) bands (ev): -4.2860 -4.2860 -4.1479 -4.1479 -0.4087 -0.4087 0.1175 0.1175 3.8427 3.8427 5.7016 5.7016 5.9404 5.9404 6.7264 6.7264 6.7298 6.7298 7.4536 7.4536 7.4676 7.4676 7.9040 7.9040 7.9498 7.9498 8.4134 8.4134 9.5569 9.5569 9.6189 9.6189 10.4688 10.4688 10.8077 10.8077 10.8226 10.8226 10.9897 10.9897 11.0565 11.0565 12.1898 12.1898 k = 0.0000 0.0000 0.0216 ( 4869 PWs) bands (ev): -4.2846 -4.2846 -4.1496 -4.1496 -0.4035 -0.4035 0.1110 0.1110 3.8551 3.8551 5.5869 5.5869 6.0588 6.0588 6.7306 6.7306 6.7340 6.7340 7.4284 7.4284 7.4395 7.4395 7.9389 7.9389 7.9818 7.9818 8.3867 8.3867 9.5356 9.5356 9.5962 9.5962 10.4914 10.4914 10.8111 10.8111 10.8259 10.8259 10.9947 10.9947 11.0595 11.0595 12.1513 12.1513 k = 0.0000 0.0000 0.0324 ( 4869 PWs) bands (ev): -4.2823 -4.2823 -4.1522 -4.1522 -0.3948 -0.3948 0.1003 0.1003 3.8756 3.8756 5.4731 5.4731 6.1787 6.1787 6.7375 6.7375 6.7410 6.7410 7.3922 7.3922 7.4002 7.4002 7.9894 7.9894 8.0295 8.0295 8.3436 8.3436 9.5012 9.5012 9.5597 9.5597 10.5277 10.5277 10.8166 10.8166 10.8313 10.8313 11.0016 11.0016 11.0635 11.0635 12.0956 12.0956 k = 0.0000 0.0000 0.0431 ( 4869 PWs) bands (ev): -4.2790 -4.2790 -4.1559 -4.1559 -0.3828 -0.3828 0.0856 0.0856 3.9040 3.9040 5.3608 5.3608 6.2995 6.2995 6.7473 6.7473 6.7508 6.7508 7.3496 7.3496 7.3549 7.3549 8.0504 8.0504 8.0880 8.0880 8.2858 8.2858 9.4552 9.4552 9.5112 9.5112 10.5760 10.5760 10.8242 10.8242 10.8388 10.8388 11.0090 11.0090 11.0672 11.0672 12.0290 12.0290 k = 0.0000 0.0000 0.0539 ( 4869 PWs) bands (ev): -4.2749 -4.2749 -4.1605 -4.1605 -0.3676 -0.3676 0.0673 0.0673 3.9400 3.9400 5.2503 5.2503 6.4209 6.4209 6.7598 6.7598 6.7633 6.7633 7.3037 7.3037 7.3071 7.3071 8.1183 8.1183 8.1542 8.1542 8.2154 8.2154 9.3992 9.3992 9.4526 9.4526 10.6342 10.6342 10.8337 10.8337 10.8482 10.8482 11.0151 11.0151 11.0693 11.0693 11.9555 11.9555 k = 0.0000 0.0000 0.0647 ( 4875 PWs) bands (ev): -4.2700 -4.2700 -4.1660 -4.1660 -0.3495 -0.3495 0.0457 0.0457 3.9834 3.9834 5.1419 5.1419 6.5428 6.5428 6.7751 6.7751 6.7786 6.7786 7.2568 7.2568 7.2586 7.2586 8.1342 8.1342 8.1912 8.1912 8.2260 8.2260 9.3351 9.3351 9.3857 9.3857 10.7003 10.7003 10.8449 10.8449 10.8596 10.8596 11.0188 11.0188 11.0690 11.0690 11.8775 11.8775 k = 0.0000 0.0000 0.0755 ( 4906 PWs) bands (ev): -4.2643 -4.2643 -4.1722 -4.1722 -0.3285 -0.3285 0.0212 0.0212 4.0337 4.0337 5.0356 5.0356 6.6650 6.6650 6.7932 6.7932 6.7966 6.7966 7.2099 7.2099 7.2107 7.2107 8.0442 8.0442 8.2678 8.2678 8.3019 8.3019 9.2643 9.2643 9.3123 9.3123 10.7724 10.7724 10.8578 10.8578 10.8727 10.8727 11.0192 11.0192 11.0659 11.0659 11.7966 11.7966 k = 0.0000 0.0000 0.0863 ( 4900 PWs) bands (ev): -4.2580 -4.2580 -4.1791 -4.1791 -0.3049 -0.3049 -0.0058 -0.0058 4.0905 4.0905 4.9318 4.9318 6.7871 6.7871 6.8139 6.8139 6.8174 6.8174 7.1639 7.1639 7.1641 7.1641 7.9470 7.9470 8.3473 8.3473 8.3811 8.3811 9.1885 9.1885 9.2340 9.2340 10.8484 10.8484 10.8721 10.8721 10.8874 10.8874 11.0159 11.0159 11.0603 11.0603 11.7136 11.7136 k = 0.0000 0.0000 0.0971 ( 4882 PWs) bands (ev): -4.2511 -4.2511 -4.1865 -4.1865 -0.2791 -0.2791 -0.0346 -0.0346 4.1535 4.1535 4.8308 4.8308 6.8374 6.8374 6.8408 6.8408 6.9086 6.9086 7.1193 7.1193 7.1195 7.1195 7.8439 7.8439 8.4290 8.4290 8.4630 8.4630 9.1087 9.1087 9.1521 9.1521 10.8876 10.8876 10.9034 10.9034 10.9249 10.9249 11.0090 11.0090 11.0544 11.0544 11.6292 11.6292 k = 0.0000 0.0000 0.1079 ( 4882 PWs) bands (ev): -4.2436 -4.2436 -4.1944 -4.1944 -0.2514 -0.2514 -0.0650 -0.0650 4.2222 4.2222 4.7326 4.7326 6.8635 6.8635 6.8670 6.8670 7.0254 7.0254 7.0765 7.0765 7.0813 7.0813 7.7360 7.7360 8.5125 8.5125 8.5469 8.5469 9.0261 9.0261 9.0675 9.0675 10.9041 10.9041 10.9204 10.9204 10.9878 10.9878 10.9989 10.9989 11.0621 11.0621 11.5436 11.5436 k = 0.0000 0.0000 0.1186 ( 4876 PWs) bands (ev): -4.2358 -4.2358 -4.2026 -4.2026 -0.2220 -0.2220 -0.0963 -0.0963 4.2962 4.2962 4.6376 4.6376 6.8923 6.8923 6.8957 6.8957 7.0308 7.0308 7.0357 7.0357 7.1559 7.1559 7.6244 7.6244 8.5974 8.5974 8.6323 8.6323 8.9416 8.9416 8.9812 8.9812 10.9211 10.9211 10.9382 10.9382 10.9861 10.9861 11.0008 11.0008 11.1191 11.1191 11.4574 11.4574 k = 0.0000 0.0000 0.1294 ( 4858 PWs) bands (ev): -4.2276 -4.2276 -4.2109 -4.2109 -0.1914 -0.1914 -0.1281 -0.1281 4.3752 4.3752 4.5462 4.5462 6.9236 6.9236 6.9270 6.9270 6.9935 6.9935 6.9971 6.9971 7.2746 7.2746 7.5099 7.5099 8.6832 8.6832 8.7190 8.7190 8.8558 8.8558 8.8939 8.8939 10.9383 10.9383 10.9562 10.9562 10.9714 10.9714 10.9898 10.9898 11.1996 11.1996 11.3709 11.3709 k = 0.0000 0.0000 0.1402 ( 4852 PWs) bands (ev): -4.2193 -4.2193 -4.2193 -4.2193 -0.1600 -0.1600 -0.1599 -0.1599 4.4586 4.4586 4.4586 4.4586 6.9573 6.9573 6.9575 6.9575 6.9608 6.9608 6.9609 6.9609 7.3930 7.3930 7.3931 7.3931 8.7695 8.7695 8.7696 8.7696 8.8063 8.8063 8.8064 8.8064 10.9552 10.9552 10.9553 10.9553 10.9737 10.9737 10.9738 10.9738 11.2846 11.2846 11.2847 11.2847 k = 0.0000 0.0000 0.1402 ( 4852 PWs) bands (ev): -4.2193 -4.2193 -4.2193 -4.2193 -0.1600 -0.1600 -0.1599 -0.1599 4.4586 4.4586 4.4586 4.4586 6.9573 6.9573 6.9575 6.9575 6.9608 6.9608 6.9609 6.9609 7.3930 7.3930 7.3931 7.3931 8.7695 8.7695 8.7696 8.7696 8.8063 8.8063 8.8064 8.8064 10.9552 10.9552 10.9553 10.9553 10.9737 10.9737 10.9738 10.9738 11.2846 11.2846 11.2847 11.2847 k = 0.0093 0.0053 0.1402 ( 4862 PWs) bands (ev): -4.2185 -4.2185 -4.2185 -4.2185 -0.1593 -0.1593 -0.1593 -0.1593 4.4592 4.4592 4.4593 4.4593 6.9548 6.9548 6.9549 6.9549 6.9603 6.9603 6.9604 6.9604 7.3950 7.3950 7.3951 7.3951 8.7657 8.7657 8.7658 8.7658 8.8027 8.8027 8.8028 8.8028 10.9542 10.9542 10.9543 10.9543 10.9738 10.9738 10.9739 10.9739 11.2872 11.2872 11.2873 11.2873 k = 0.0185 0.0107 0.1402 ( 4864 PWs) bands (ev): -4.2160 -4.2160 -4.2160 -4.2160 -0.1574 -0.1574 -0.1573 -0.1573 4.4613 4.4613 4.4613 4.4613 6.9451 6.9451 6.9452 6.9452 6.9616 6.9616 6.9617 6.9617 7.4006 7.4006 7.4006 7.4006 8.7532 8.7532 8.7532 8.7532 8.7933 8.7933 8.7934 8.7934 10.9494 10.9494 10.9495 10.9495 10.9757 10.9757 10.9757 10.9757 11.2951 11.2951 11.2951 11.2951 k = 0.0278 0.0160 0.1402 ( 4872 PWs) bands (ev): -4.2119 -4.2119 -4.2119 -4.2119 -0.1542 -0.1542 -0.1542 -0.1542 4.4646 4.4646 4.4646 4.4646 6.9294 6.9294 6.9295 6.9295 6.9643 6.9643 6.9644 6.9644 7.4086 7.4086 7.4086 7.4086 8.7299 8.7299 8.7299 8.7299 8.7809 8.7809 8.7810 8.7810 10.9383 10.9383 10.9384 10.9384 10.9811 10.9811 10.9812 10.9812 11.3086 11.3086 11.3086 11.3086 k = 0.0370 0.0214 0.1402 ( 4864 PWs) bands (ev): -4.2062 -4.2062 -4.2061 -4.2061 -0.1498 -0.1498 -0.1497 -0.1497 4.4692 4.4692 4.4692 4.4692 6.9093 6.9093 6.9094 6.9094 6.9681 6.9681 6.9683 6.9683 7.4174 7.4174 7.4174 7.4174 8.6957 8.6957 8.6957 8.6957 8.7670 8.7670 8.7670 8.7670 10.9201 10.9201 10.9201 10.9201 10.9902 10.9902 10.9903 10.9903 11.3277 11.3277 11.3278 11.3278 k = 0.0463 0.0267 0.1402 ( 4858 PWs) bands (ev): -4.1988 -4.1988 -4.1988 -4.1988 -0.1442 -0.1442 -0.1441 -0.1441 4.4750 4.4750 4.4751 4.4751 6.8860 6.8860 6.8861 6.8861 6.9730 6.9730 6.9731 6.9731 7.4252 7.4252 7.4252 7.4252 8.6526 8.6526 8.6526 8.6526 8.7512 8.7512 8.7513 8.7513 10.8947 10.8947 10.8948 10.8948 11.0026 11.0026 11.0027 11.0027 11.3523 11.3523 11.3524 11.3524 k = 0.0556 0.0321 0.1402 ( 4860 PWs) bands (ev): -4.1898 -4.1898 -4.1898 -4.1898 -0.1373 -0.1373 -0.1372 -0.1372 4.4820 4.4820 4.4821 4.4821 6.8609 6.8609 6.8610 6.8610 6.9788 6.9788 6.9789 6.9789 7.4303 7.4303 7.4303 7.4303 8.6028 8.6028 8.6028 8.6028 8.7334 8.7334 8.7334 8.7334 10.8626 10.8626 10.8626 10.8626 11.0182 11.0182 11.0182 11.0182 11.3816 11.3816 11.3816 11.3816 k = 0.0648 0.0374 0.1402 ( 4860 PWs) bands (ev): -4.1793 -4.1793 -4.1793 -4.1793 -0.1293 -0.1293 -0.1292 -0.1292 4.4901 4.4901 4.4901 4.4901 6.8349 6.8349 6.8350 6.8350 6.9855 6.9855 6.9856 6.9856 7.4308 7.4308 7.4309 7.4309 8.5486 8.5486 8.5486 8.5486 8.7133 8.7133 8.7134 8.7134 10.8240 10.8240 10.8240 10.8240 11.0368 11.0368 11.0369 11.0369 11.4145 11.4145 11.4145 11.4145 k = 0.0741 0.0428 0.1402 ( 4870 PWs) bands (ev): -4.1672 -4.1672 -4.1672 -4.1672 -0.1202 -0.1202 -0.1201 -0.1201 4.4991 4.4991 4.4992 4.4992 6.8089 6.8089 6.8090 6.8090 6.9930 6.9930 6.9931 6.9931 7.4252 7.4252 7.4252 7.4252 8.4921 8.4921 8.4922 8.4922 8.6912 8.6912 8.6913 8.6913 10.7795 10.7795 10.7796 10.7796 11.0585 11.0585 11.0586 11.0586 11.4498 11.4498 11.4499 11.4499 k = 0.0833 0.0481 0.1402 ( 4866 PWs) bands (ev): -4.1536 -4.1536 -4.1536 -4.1536 -0.1099 -0.1099 -0.1099 -0.1099 4.5091 4.5091 4.5091 4.5091 6.7835 6.7835 6.7836 6.7836 7.0010 7.0010 7.0012 7.0012 7.4118 7.4118 7.4119 7.4119 8.4355 8.4355 8.4355 8.4355 8.6672 8.6672 8.6673 8.6673 10.7300 10.7300 10.7300 10.7300 11.0834 11.0834 11.0835 11.0835 11.4866 11.4866 11.4866 11.4866 k = 0.0926 0.0535 0.1402 ( 4864 PWs) bands (ev): -4.1385 -4.1385 -4.1385 -4.1385 -0.0987 -0.0987 -0.0986 -0.0986 4.5198 4.5198 4.5198 4.5198 6.7592 6.7592 6.7593 6.7593 7.0096 7.0096 7.0097 7.0097 7.3894 7.3894 7.3894 7.3894 8.3805 8.3805 8.3806 8.3806 8.6416 8.6416 8.6417 8.6417 10.6760 10.6760 10.6760 10.6760 11.1114 11.1114 11.1115 11.1115 11.5238 11.5238 11.5238 11.5238 k = 0.1019 0.0588 0.1402 ( 4870 PWs) bands (ev): -4.1219 -4.1219 -4.1219 -4.1219 -0.0865 -0.0865 -0.0864 -0.0864 4.5312 4.5312 4.5312 4.5312 6.7365 6.7365 6.7365 6.7365 7.0186 7.0186 7.0187 7.0187 7.3569 7.3569 7.3569 7.3569 8.3288 8.3288 8.3289 8.3289 8.6148 8.6148 8.6148 8.6148 10.6182 10.6182 10.6183 10.6183 11.1425 11.1425 11.1426 11.1426 11.5606 11.5606 11.5607 11.5607 k = 0.1111 0.0642 0.1402 ( 4868 PWs) bands (ev): -4.1039 -4.1039 -4.1039 -4.1039 -0.0734 -0.0734 -0.0733 -0.0733 4.5431 4.5431 4.5432 4.5432 6.7153 6.7153 6.7154 6.7154 7.0277 7.0277 7.0278 7.0278 7.3142 7.3142 7.3142 7.3142 8.2812 8.2812 8.2813 8.2813 8.5869 8.5869 8.5870 8.5870 10.5573 10.5573 10.5573 10.5573 11.1767 11.1767 11.1768 11.1768 11.5965 11.5965 11.5966 11.5966 k = 0.1204 0.0695 0.1402 ( 4872 PWs) bands (ev): -4.0846 -4.0846 -4.0846 -4.0846 -0.0594 -0.0594 -0.0593 -0.0593 4.5556 4.5556 4.5556 4.5556 6.6958 6.6958 6.6959 6.6959 7.0367 7.0367 7.0368 7.0368 7.2617 7.2617 7.2617 7.2617 8.2381 8.2381 8.2382 8.2382 8.5585 8.5585 8.5585 8.5585 10.4938 10.4938 10.4939 10.4939 11.2140 11.2140 11.2141 11.2141 11.6311 11.6311 11.6312 11.6312 k = 0.1296 0.0748 0.1402 ( 4878 PWs) bands (ev): -4.0639 -4.0639 -4.0639 -4.0639 -0.0447 -0.0447 -0.0446 -0.0446 4.5684 4.5684 4.5684 4.5684 6.6776 6.6776 6.6776 6.6776 7.0454 7.0454 7.0455 7.0455 7.2008 7.2008 7.2008 7.2008 8.1991 8.1991 8.1992 8.1992 8.5297 8.5297 8.5298 8.5298 10.4284 10.4284 10.4285 10.4285 11.2544 11.2544 11.2544 11.2544 11.6641 11.6641 11.6642 11.6642 k = 0.1389 0.0802 0.1402 ( 4878 PWs) bands (ev): -4.0420 -4.0420 -4.0420 -4.0420 -0.0292 -0.0292 -0.0291 -0.0291 4.5815 4.5815 4.5815 4.5815 6.6597 6.6597 6.6598 6.6598 7.0528 7.0528 7.0529 7.0529 7.1345 7.1345 7.1345 7.1345 8.1636 8.1636 8.1637 8.1637 8.5011 8.5011 8.5012 8.5012 10.3615 10.3615 10.3616 10.3616 11.2977 11.2977 11.2978 11.2978 11.6955 11.6955 11.6956 11.6956 k = 0.1481 0.0855 0.1402 ( 4878 PWs) bands (ev): -4.0188 -4.0188 -4.0188 -4.0188 -0.0131 -0.0131 -0.0130 -0.0130 4.5948 4.5948 4.5948 4.5948 6.6405 6.6405 6.6405 6.6405 7.0481 7.0481 7.0481 7.0481 7.0767 7.0767 7.0767 7.0767 8.1304 8.1304 8.1305 8.1305 8.4730 8.4730 8.4730 8.4730 10.2936 10.2936 10.2937 10.2937 11.3440 11.3440 11.3441 11.3441 11.7253 11.7253 11.7254 11.7254 k = 0.1574 0.0909 0.1402 ( 4874 PWs) bands (ev): -3.9945 -3.9945 -3.9945 -3.9945 0.0036 0.0036 0.0036 0.0036 4.6082 4.6082 4.6082 4.6082 6.6166 6.6166 6.6166 6.6166 6.9899 6.9899 6.9899 6.9899 7.0732 7.0732 7.0733 7.0733 8.0987 8.0987 8.0988 8.0988 8.4456 8.4456 8.4457 8.4457 10.2250 10.2250 10.2251 10.2251 11.3931 11.3931 11.3932 11.3932 11.7537 11.7537 11.7538 11.7538 k = 0.1667 0.0962 0.1402 ( 4876 PWs) bands (ev): -3.9692 -3.9692 -3.9692 -3.9692 0.0207 0.0207 0.0208 0.0208 4.6218 4.6218 4.6218 4.6218 6.5830 6.5830 6.5830 6.5830 6.9305 6.9305 6.9305 6.9305 7.0782 7.0782 7.0783 7.0783 8.0673 8.0673 8.0674 8.0674 8.4194 8.4194 8.4195 8.4195 10.1562 10.1562 10.1563 10.1563 11.4450 11.4450 11.4450 11.4450 11.7811 11.7811 11.7812 11.7812 k = 0.1759 0.1016 0.1402 ( 4870 PWs) bands (ev): -3.9428 -3.9428 -3.9428 -3.9428 0.0383 0.0383 0.0384 0.0384 4.6354 4.6354 4.6354 4.6354 6.5341 6.5341 6.5341 6.5341 6.8854 6.8854 6.8854 6.8854 7.0827 7.0827 7.0828 7.0828 8.0356 8.0356 8.0357 8.0357 8.3947 8.3947 8.3948 8.3948 10.0874 10.0874 10.0875 10.0875 11.4995 11.4995 11.4995 11.4995 11.8078 11.8078 11.8078 11.8078 k = 0.1852 0.1069 0.1402 ( 4866 PWs) bands (ev): -3.9154 -3.9154 -3.9154 -3.9154 0.0563 0.0563 0.0564 0.0564 4.6492 4.6492 4.6492 4.6492 6.4673 6.4673 6.4673 6.4673 6.8587 6.8587 6.8587 6.8587 7.0859 7.0859 7.0860 7.0860 8.0030 8.0030 8.0031 8.0031 8.3718 8.3718 8.3719 8.3719 10.0188 10.0188 10.0189 10.0189 11.5564 11.5564 11.5565 11.5565 11.8341 11.8341 11.8342 11.8342 k = 0.1944 0.1123 0.1402 ( 4860 PWs) bands (ev): -3.8872 -3.8872 -3.8872 -3.8872 0.0745 0.0745 0.0746 0.0746 4.6630 4.6630 4.6630 4.6630 6.3853 6.3853 6.3853 6.3853 6.8486 6.8486 6.8486 6.8486 7.0875 7.0875 7.0876 7.0876 7.9691 7.9691 7.9692 7.9692 8.3509 8.3509 8.3510 8.3510 9.9508 9.9508 9.9508 9.9508 11.6158 11.6158 11.6158 11.6158 11.8607 11.8607 11.8607 11.8607 k = 0.2037 0.1176 0.1402 ( 4868 PWs) bands (ev): -3.8582 -3.8582 -3.8582 -3.8582 0.0930 0.0930 0.0931 0.0931 4.6769 4.6769 4.6769 4.6769 6.2928 6.2928 6.2928 6.2928 6.8511 6.8511 6.8512 6.8512 7.0873 7.0873 7.0873 7.0873 7.9337 7.9337 7.9337 7.9337 8.3323 8.3323 8.3324 8.3324 9.8833 9.8833 9.8834 9.8834 11.6772 11.6772 11.6773 11.6773 11.8879 11.8879 11.8879 11.8879 k = 0.2130 0.1230 0.1402 ( 4864 PWs) bands (ev): -3.8285 -3.8285 -3.8285 -3.8285 0.1116 0.1116 0.1117 0.1117 4.6910 4.6910 4.6910 4.6910 6.1938 6.1938 6.1938 6.1938 6.8628 6.8628 6.8628 6.8628 7.0850 7.0850 7.0851 7.0851 7.8966 7.8966 7.8967 7.8967 8.3161 8.3161 8.3162 8.3162 9.8166 9.8166 9.8167 9.8167 11.7407 11.7407 11.7407 11.7407 11.9161 11.9161 11.9162 11.9162 k = 0.2222 0.1283 0.1402 ( 4870 PWs) bands (ev): -3.7981 -3.7981 -3.7981 -3.7981 0.1303 0.1303 0.1304 0.1304 4.7051 4.7051 4.7052 4.7052 6.0910 6.0910 6.0910 6.0910 6.8811 6.8811 6.8811 6.8811 7.0808 7.0808 7.0809 7.0809 7.8580 7.8580 7.8581 7.8581 8.3024 8.3024 8.3025 8.3025 9.7508 9.7508 9.7509 9.7509 11.8057 11.8057 11.8058 11.8058 11.9461 11.9461 11.9461 11.9461 k = 0.2315 0.1336 0.1402 ( 4852 PWs) bands (ev): -3.7673 -3.7673 -3.7673 -3.7673 0.1491 0.1491 0.1491 0.1491 4.7194 4.7194 4.7194 4.7194 5.9863 5.9863 5.9863 5.9863 6.9046 6.9046 6.9046 6.9046 7.0745 7.0745 7.0745 7.0745 7.8180 7.8180 7.8181 7.8181 8.2913 8.2913 8.2914 8.2914 9.6860 9.6860 9.6861 9.6861 11.8720 11.8720 11.8721 11.8721 11.9783 11.9783 11.9783 11.9783 k = 0.2407 0.1390 0.1402 ( 4864 PWs) bands (ev): -3.7360 -3.7360 -3.7360 -3.7360 0.1678 0.1678 0.1679 0.1679 4.7337 4.7337 4.7337 4.7337 5.8809 5.8809 5.8809 5.8809 6.9320 6.9320 6.9320 6.9320 7.0661 7.0661 7.0662 7.0662 7.7769 7.7769 7.7770 7.7770 8.2828 8.2828 8.2829 8.2829 9.6223 9.6223 9.6223 9.6223 11.9384 11.9384 11.9385 11.9385 12.0139 12.0139 12.0139 12.0139 k = 0.2500 0.1443 0.1402 ( 4858 PWs) bands (ev): -3.7043 -3.7043 -3.7043 -3.7043 0.1865 0.1865 0.1865 0.1865 4.7479 4.7479 4.7479 4.7479 5.7759 5.7759 5.7759 5.7759 6.9623 6.9623 6.9623 6.9623 7.0559 7.0559 7.0559 7.0559 7.7350 7.7350 7.7351 7.7351 8.2768 8.2768 8.2769 8.2769 9.5596 9.5596 9.5597 9.5597 12.0024 12.0024 12.0025 12.0025 12.0556 12.0556 12.0556 12.0556 k = 0.2593 0.1497 0.1402 ( 4852 PWs) bands (ev): -3.6724 -3.6724 -3.6724 -3.6724 0.2050 0.2050 0.2051 0.2051 4.7617 4.7617 4.7618 4.7618 5.6723 5.6723 5.6723 5.6723 6.9945 6.9945 6.9945 6.9945 7.0441 7.0441 7.0441 7.0441 7.6929 7.6929 7.6930 7.6930 8.2732 8.2732 8.2733 8.2733 9.4982 9.4982 9.4982 9.4982 12.0586 12.0586 12.0586 12.0586 12.1088 12.1088 12.1089 12.1089 k = 0.2685 0.1550 0.1402 ( 4848 PWs) bands (ev): -3.6404 -3.6404 -3.6404 -3.6404 0.2235 0.2235 0.2236 0.2236 4.7747 4.7747 4.7748 4.7748 5.5710 5.5710 5.5710 5.5710 7.0228 7.0228 7.0228 7.0228 7.0356 7.0356 7.0356 7.0356 7.6512 7.6512 7.6512 7.6512 8.2717 8.2717 8.2718 8.2718 9.4380 9.4380 9.4380 9.4380 12.1066 12.1066 12.1067 12.1067 12.1738 12.1738 12.1738 12.1738 k = 0.2778 0.1604 0.1402 ( 4856 PWs) bands (ev): -3.6084 -3.6084 -3.6084 -3.6084 0.2417 0.2417 0.2418 0.2418 4.7861 4.7861 4.7862 4.7862 5.4734 5.4734 5.4734 5.4734 7.0131 7.0131 7.0132 7.0132 7.0638 7.0638 7.0638 7.0638 7.6107 7.6107 7.6107 7.6107 8.2722 8.2722 8.2724 8.2724 9.3791 9.3791 9.3792 9.3792 12.1526 12.1526 12.1527 12.1527 12.2444 12.2444 12.2444 12.2444 k = 0.2870 0.1657 0.1402 ( 4852 PWs) bands (ev): -3.5765 -3.5765 -3.5765 -3.5765 0.2598 0.2598 0.2599 0.2599 4.7946 4.7946 4.7946 4.7946 5.3811 5.3811 5.3811 5.3811 6.9969 6.9969 6.9970 6.9970 7.0958 7.0958 7.0959 7.0959 7.5726 7.5726 7.5727 7.5727 8.2745 8.2745 8.2746 8.2746 9.3217 9.3217 9.3218 9.3218 12.1997 12.1997 12.1998 12.1998 12.3174 12.3174 12.3174 12.3174 k = 0.2963 0.1711 0.1402 ( 4858 PWs) bands (ev): -3.5447 -3.5447 -3.5447 -3.5447 0.2777 0.2777 0.2777 0.2777 4.7978 4.7978 4.7978 4.7978 5.2967 5.2967 5.2967 5.2967 6.9794 6.9794 6.9795 6.9795 7.1249 7.1249 7.1249 7.1249 7.5388 7.5388 7.5388 7.5388 8.2783 8.2783 8.2784 8.2784 9.2658 9.2658 9.2659 9.2659 12.2488 12.2488 12.2489 12.2489 12.3915 12.3915 12.3916 12.3916 k = 0.3056 0.1764 0.1402 ( 4862 PWs) bands (ev): -3.5133 -3.5133 -3.5133 -3.5133 0.2952 0.2952 0.2953 0.2953 4.7921 4.7921 4.7922 4.7922 5.2242 5.2242 5.2242 5.2242 6.9611 6.9611 6.9611 6.9611 7.1479 7.1479 7.1480 7.1480 7.5117 7.5117 7.5117 7.5117 8.2833 8.2833 8.2834 8.2834 9.2115 9.2115 9.2116 9.2116 12.3003 12.3003 12.3004 12.3004 12.4663 12.4663 12.4664 12.4664 k = 0.3148 0.1818 0.1402 ( 4862 PWs) bands (ev): -3.4822 -3.4822 -3.4822 -3.4822 0.3126 0.3126 0.3126 0.3126 4.7729 4.7729 4.7730 4.7730 5.1684 5.1684 5.1685 5.1685 6.9422 6.9422 6.9422 6.9422 7.1617 7.1617 7.1617 7.1617 7.4944 7.4944 7.4945 7.4945 8.2893 8.2893 8.2894 8.2894 9.1590 9.1590 9.1591 9.1591 12.3543 12.3543 12.3544 12.3544 12.5414 12.5414 12.5415 12.5415 k = 0.3241 0.1871 0.1402 ( 4862 PWs) bands (ev): -3.4518 -3.4518 -3.4518 -3.4518 0.3296 0.3296 0.3296 0.3296 4.7368 4.7368 4.7368 4.7368 5.1331 5.1331 5.1331 5.1331 6.9229 6.9229 6.9230 6.9230 7.1632 7.1632 7.1633 7.1633 7.4896 7.4896 7.4897 7.4897 8.2961 8.2961 8.2963 8.2963 9.1084 9.1084 9.1085 9.1085 12.4107 12.4107 12.4108 12.4108 12.6165 12.6165 12.6166 12.6166 k = 0.3333 0.1925 0.1402 ( 4860 PWs) bands (ev): -3.4220 -3.4220 -3.4220 -3.4220 0.3463 0.3463 0.3463 0.3463 4.6846 4.6846 4.6846 4.6846 5.1174 5.1174 5.1174 5.1174 6.9036 6.9036 6.9036 6.9036 7.1523 7.1523 7.1524 7.1524 7.4975 7.4975 7.4975 7.4975 8.3035 8.3035 8.3037 8.3037 9.0598 9.0598 9.0599 9.0599 12.4693 12.4693 12.4693 12.4693 12.6913 12.6913 12.6914 12.6914 k = 0.3426 0.1978 0.1402 ( 4860 PWs) bands (ev): -3.3929 -3.3929 -3.3929 -3.3929 0.3626 0.3626 0.3627 0.3627 4.6213 4.6213 4.6213 4.6213 5.1165 5.1165 5.1165 5.1165 6.8843 6.8843 6.8843 6.8843 7.1313 7.1313 7.1314 7.1314 7.5153 7.5153 7.5154 7.5154 8.3113 8.3113 8.3115 8.3115 9.0134 9.0134 9.0135 9.0135 12.5297 12.5297 12.5297 12.5297 12.7657 12.7657 12.7657 12.7657 k = 0.3519 0.2031 0.1402 ( 4862 PWs) bands (ev): -3.3648 -3.3648 -3.3648 -3.3648 0.3785 0.3785 0.3786 0.3786 4.5519 4.5519 4.5520 4.5520 5.1255 5.1255 5.1255 5.1255 6.8653 6.8653 6.8653 6.8653 7.1035 7.1035 7.1036 7.1036 7.5397 7.5397 7.5398 7.5398 8.3193 8.3193 8.3194 8.3194 8.9694 8.9694 8.9695 8.9695 12.5914 12.5914 12.5914 12.5914 12.8393 12.8393 12.8393 12.8393 k = 0.3611 0.2085 0.1402 ( 4866 PWs) bands (ev): -3.3377 -3.3377 -3.3377 -3.3377 0.3940 0.3940 0.3941 0.3941 4.4804 4.4804 4.4804 4.4804 5.1406 5.1406 5.1407 5.1407 6.8467 6.8467 6.8468 6.8468 7.0719 7.0719 7.0720 7.0720 7.5674 7.5674 7.5675 7.5675 8.3274 8.3274 8.3275 8.3275 8.9279 8.9279 8.9279 8.9279 12.6537 12.6537 12.6538 12.6538 12.9118 12.9118 12.9119 12.9119 k = 0.3704 0.2138 0.1402 ( 4870 PWs) bands (ev): -3.3117 -3.3117 -3.3117 -3.3117 0.4091 0.4091 0.4092 0.4092 4.4090 4.4090 4.4090 4.4090 5.1596 5.1596 5.1596 5.1596 6.8288 6.8288 6.8288 6.8288 7.0384 7.0384 7.0385 7.0385 7.5965 7.5965 7.5966 7.5966 8.3353 8.3353 8.3355 8.3355 8.8890 8.8890 8.8891 8.8891 12.7157 12.7157 12.7157 12.7157 12.9830 12.9830 12.9830 12.9830 k = 0.3796 0.2192 0.1402 ( 4866 PWs) bands (ev): -3.2869 -3.2869 -3.2869 -3.2869 0.4236 0.4236 0.4237 0.4237 4.3392 4.3392 4.3392 4.3392 5.1809 5.1809 5.1810 5.1810 6.8115 6.8115 6.8116 6.8116 7.0043 7.0043 7.0044 7.0044 7.6253 7.6253 7.6254 7.6254 8.3431 8.3431 8.3432 8.3432 8.8530 8.8530 8.8531 8.8531 12.7757 12.7757 12.7757 12.7757 13.0521 13.0521 13.0522 13.0522 k = 0.3889 0.2245 0.1402 ( 4866 PWs) bands (ev): -3.2635 -3.2635 -3.2635 -3.2635 0.4375 0.4375 0.4376 0.4376 4.2722 4.2722 4.2722 4.2722 5.2036 5.2036 5.2036 5.2036 6.7952 6.7952 6.7952 6.7952 6.9706 6.9706 6.9707 6.9707 7.6531 7.6531 7.6532 7.6532 8.3506 8.3506 8.3507 8.3507 8.8199 8.8199 8.8200 8.8200 12.8319 12.8319 12.8319 12.8319 13.1182 13.1182 13.1183 13.1183 k = 0.3981 0.2299 0.1402 ( 4866 PWs) bands (ev): -3.2416 -3.2416 -3.2416 -3.2416 0.4508 0.4508 0.4509 0.4509 4.2086 4.2086 4.2086 4.2086 5.2268 5.2268 5.2269 5.2269 6.7797 6.7797 6.7798 6.7798 6.9378 6.9378 6.9379 6.9379 7.6790 7.6790 7.6791 7.6791 8.3576 8.3576 8.3578 8.3578 8.7899 8.7899 8.7900 8.7900 12.8820 12.8820 12.8820 12.8820 13.1791 13.1791 13.1792 13.1792 k = 0.4074 0.2352 0.1402 ( 4884 PWs) bands (ev): -3.2211 -3.2211 -3.2211 -3.2211 0.4634 0.4634 0.4634 0.4634 4.1489 4.1489 4.1490 4.1490 5.2501 5.2501 5.2501 5.2501 6.7653 6.7653 6.7654 6.7654 6.9064 6.9064 6.9065 6.9065 7.7027 7.7027 7.7028 7.7028 8.3642 8.3642 8.3644 8.3644 8.7631 8.7631 8.7632 8.7632 12.9239 12.9239 12.9240 12.9240 13.2337 13.2337 13.2338 13.2338 k = 0.4167 0.2406 0.1402 ( 4894 PWs) bands (ev): -3.2024 -3.2024 -3.2024 -3.2024 0.4751 0.4751 0.4752 0.4752 4.0938 4.0938 4.0938 4.0938 5.2728 5.2728 5.2729 5.2729 6.7521 6.7521 6.7521 6.7521 6.8769 6.8769 6.8770 6.8770 7.7240 7.7240 7.7240 7.7240 8.3703 8.3703 8.3705 8.3705 8.7394 8.7394 8.7395 8.7395 12.9569 12.9569 12.9569 12.9569 13.2866 13.2866 13.2867 13.2867 k = 0.4259 0.2459 0.1402 ( 4886 PWs) bands (ev): -3.1853 -3.1853 -3.1853 -3.1853 0.4860 0.4860 0.4860 0.4860 4.0434 4.0434 4.0434 4.0434 5.2946 5.2946 5.2947 5.2947 6.7400 6.7400 6.7401 6.7401 6.8495 6.8495 6.8496 6.8496 7.7425 7.7425 7.7426 7.7426 8.3759 8.3759 8.3760 8.3760 8.7188 8.7188 8.7189 8.7189 12.9813 12.9813 12.9813 12.9813 13.3417 13.3417 13.3417 13.3417 k = 0.4352 0.2513 0.1402 ( 4882 PWs) bands (ev): -3.1701 -3.1701 -3.1701 -3.1701 0.4958 0.4958 0.4959 0.4959 3.9982 3.9982 3.9982 3.9982 5.3151 5.3151 5.3151 5.3151 6.7292 6.7292 6.7293 6.7293 6.8246 6.8246 6.8247 6.8247 7.7584 7.7584 7.7585 7.7585 8.3808 8.3808 8.3809 8.3809 8.7013 8.7013 8.7014 8.7014 12.9988 12.9988 12.9988 12.9988 13.3983 13.3983 13.3984 13.3984 k = 0.4444 0.2566 0.1402 ( 4878 PWs) bands (ev): -3.1567 -3.1567 -3.1567 -3.1567 0.5046 0.5046 0.5047 0.5047 3.9584 3.9584 3.9584 3.9584 5.3337 5.3337 5.3337 5.3337 6.7198 6.7198 6.7198 6.7198 6.8023 6.8023 6.8024 6.8024 7.7717 7.7717 7.7718 7.7718 8.3851 8.3851 8.3852 8.3852 8.6867 8.6867 8.6868 8.6868 13.0110 13.0110 13.0111 13.0111 13.4540 13.4540 13.4541 13.4541 k = 0.4537 0.2619 0.1402 ( 4886 PWs) bands (ev): -3.1453 -3.1453 -3.1453 -3.1453 0.5122 0.5122 0.5123 0.5123 3.9243 3.9243 3.9243 3.9243 5.3503 5.3503 5.3503 5.3503 6.7117 6.7117 6.7117 6.7117 6.7830 6.7830 6.7831 6.7831 7.7825 7.7825 7.7826 7.7826 8.3887 8.3887 8.3888 8.3888 8.6748 8.6748 8.6749 8.6749 13.0194 13.0194 13.0194 13.0194 13.5055 13.5055 13.5055 13.5055 k = 0.4630 0.2673 0.1402 ( 4886 PWs) bands (ev): -3.1359 -3.1359 -3.1359 -3.1359 0.5185 0.5185 0.5186 0.5186 3.8961 3.8961 3.8961 3.8961 5.3643 5.3643 5.3643 5.3643 6.7050 6.7050 6.7050 6.7050 6.7669 6.7669 6.7670 6.7670 7.7910 7.7910 7.7910 7.7910 8.3917 8.3917 8.3918 8.3918 8.6655 8.6655 8.6656 8.6656 13.0251 13.0251 13.0251 13.0251 13.5493 13.5493 13.5494 13.5494 k = 0.4722 0.2726 0.1402 ( 4884 PWs) bands (ev): -3.1285 -3.1285 -3.1285 -3.1285 0.5236 0.5236 0.5236 0.5236 3.8740 3.8740 3.8740 3.8740 5.3756 5.3756 5.3756 5.3756 6.6997 6.6997 6.6998 6.6998 6.7541 6.7541 6.7542 6.7542 7.7973 7.7973 7.7974 7.7974 8.3940 8.3940 8.3942 8.3942 8.6585 8.6585 8.6586 8.6586 13.0288 13.0288 13.0288 13.0288 13.5837 13.5837 13.5837 13.5837 k = 0.4815 0.2780 0.1402 ( 4880 PWs) bands (ev): -3.1232 -3.1232 -3.1232 -3.1232 0.5272 0.5272 0.5273 0.5273 3.8581 3.8581 3.8581 3.8581 5.3838 5.3838 5.3838 5.3838 6.6959 6.6959 6.6960 6.6960 6.7449 6.7449 6.7450 6.7450 7.8017 7.8017 7.8018 7.8018 8.3957 8.3957 8.3958 8.3958 8.6537 8.6537 8.6538 8.6538 13.0311 13.0311 13.0311 13.0311 13.6082 13.6082 13.6083 13.6083 k = 0.4907 0.2833 0.1402 ( 4880 PWs) bands (ev): -3.1200 -3.1200 -3.1200 -3.1200 0.5294 0.5294 0.5295 0.5295 3.8485 3.8485 3.8485 3.8485 5.3888 5.3888 5.3888 5.3888 6.6936 6.6936 6.6937 6.6937 6.7393 6.7393 6.7394 6.7394 7.8042 7.8042 7.8043 7.8043 8.3967 8.3967 8.3968 8.3968 8.6508 8.6508 8.6509 8.6509 13.0323 13.0323 13.0324 13.0324 13.6230 13.6230 13.6230 13.6230 k = 0.5000 0.2887 0.1402 ( 4880 PWs) bands (ev): -3.1190 -3.1190 -3.1190 -3.1190 0.5301 0.5301 0.5302 0.5302 3.8453 3.8453 3.8453 3.8453 5.3905 5.3905 5.3905 5.3905 6.6929 6.6929 6.6929 6.6929 6.7374 6.7374 6.7376 6.7376 7.8051 7.8051 7.8052 7.8052 8.3970 8.3970 8.3971 8.3971 8.6499 8.6499 8.6500 8.6500 13.0327 13.0327 13.0328 13.0328 13.6279 13.6279 13.6279 13.6279 k = 0.5000 0.2887 0.1402 ( 4880 PWs) bands (ev): -3.1190 -3.1190 -3.1190 -3.1190 0.5301 0.5301 0.5302 0.5302 3.8453 3.8453 3.8453 3.8453 5.3905 5.3905 5.3905 5.3905 6.6929 6.6929 6.6929 6.6929 6.7374 6.7374 6.7376 6.7376 7.8051 7.8051 7.8052 7.8052 8.3970 8.3970 8.3971 8.3971 8.6499 8.6499 8.6500 8.6500 13.0327 13.0327 13.0328 13.0328 13.6279 13.6279 13.6279 13.6279 k = 0.4946 0.2980 0.1402 ( 4876 PWs) bands (ev): -3.1190 -3.1190 -3.1182 -3.1182 0.5303 0.5303 0.5304 0.5304 3.8462 3.8462 3.8468 3.8468 5.3894 5.3894 5.3913 5.3913 6.6859 6.6859 6.6892 6.6892 6.7386 6.7386 6.7433 6.7433 7.8009 7.8009 7.8083 7.8083 8.3687 8.3687 8.3875 8.3875 8.6646 8.6646 8.6759 8.6759 13.0320 13.0320 13.0352 13.0352 13.5501 13.5501 13.5512 13.5512 k = 0.4892 0.3073 0.1402 ( 4868 PWs) bands (ev): -3.1183 -3.1183 -3.1167 -3.1167 0.5309 0.5309 0.5309 0.5309 3.8495 3.8495 3.8508 3.8508 5.3880 5.3880 5.3916 5.3916 6.6720 6.6720 6.6760 6.6760 6.7453 6.7453 6.7523 6.7523 7.7956 7.7956 7.8104 7.8104 8.3175 8.3175 8.3484 8.3484 8.7116 8.7116 8.7273 8.7273 13.0320 13.0320 13.0386 13.0386 13.4523 13.4523 13.4558 13.4558 k = 0.4839 0.3166 0.1402 ( 4870 PWs) bands (ev): -3.1168 -3.1168 -3.1144 -3.1144 0.5317 0.5317 0.5318 0.5318 3.8551 3.8551 3.8571 3.8571 5.3862 5.3862 5.3917 5.3917 6.6536 6.6536 6.6568 6.6568 6.7540 6.7540 6.7618 6.7618 7.7889 7.7889 7.8112 7.8112 8.2580 8.2580 8.2970 8.2970 8.7741 8.7741 8.7902 8.7902 13.0287 13.0287 13.0392 13.0392 13.3590 13.3590 13.3654 13.3654 k = 0.4785 0.3259 0.1402 ( 4874 PWs) bands (ev): -3.1146 -3.1146 -3.1114 -3.1114 0.5330 0.5330 0.5331 0.5331 3.8632 3.8632 3.8658 3.8658 5.3842 5.3842 5.3915 5.3915 6.6312 6.6312 6.6329 6.6329 6.7634 6.7634 6.7712 6.7712 7.7805 7.7805 7.8106 7.8106 8.1966 8.1966 8.2428 8.2428 8.8435 8.8435 8.8585 8.8585 13.0131 13.0131 13.0272 13.0272 13.2812 13.2812 13.2906 13.2906 k = 0.4731 0.3352 0.1402 ( 4876 PWs) bands (ev): -3.1117 -3.1117 -3.1077 -3.1077 0.5345 0.5345 0.5346 0.5346 3.8736 3.8736 3.8768 3.8768 5.3820 5.3820 5.3911 5.3911 6.6045 6.6045 6.6047 6.6047 6.7729 6.7729 6.7805 6.7805 7.7701 7.7701 7.8079 7.8079 8.1370 8.1370 8.1899 8.1899 8.9163 8.9163 8.9297 8.9297 12.9717 12.9717 12.9865 12.9865 13.2356 13.2356 13.2451 13.2451 k = 0.4677 0.3445 0.1402 ( 4874 PWs) bands (ev): -3.1081 -3.1081 -3.1034 -3.1034 0.5364 0.5364 0.5365 0.5365 3.8863 3.8863 3.8901 3.8901 5.3796 5.3796 5.3905 5.3905 6.5713 6.5713 6.5737 6.5737 6.7826 6.7826 6.7897 6.7897 7.7571 7.7571 7.8021 7.8021 8.0817 8.0817 8.1407 8.1407 8.9911 8.9911 9.0028 9.0028 12.9015 12.9015 12.9136 12.9136 13.2255 13.2255 13.2320 13.2320 k = 0.4624 0.3539 0.1402 ( 4874 PWs) bands (ev): -3.1039 -3.1039 -3.0984 -3.0984 0.5386 0.5386 0.5387 0.5387 3.9012 3.9012 3.9057 3.9057 5.3772 5.3772 5.3899 5.3899 6.5331 6.5331 6.5380 6.5380 6.7925 6.7925 6.7989 6.7989 7.7411 7.7411 7.7919 7.7919 8.0330 8.0330 8.0969 8.0969 9.0673 9.0673 9.0773 9.0773 12.8134 12.8134 12.8226 12.8226 13.2363 13.2363 13.2398 13.2398 k = 0.4570 0.3632 0.1402 ( 4874 PWs) bands (ev): -3.0990 -3.0990 -3.0928 -3.0928 0.5410 0.5410 0.5411 0.5411 3.9184 3.9184 3.9236 3.9236 5.3748 5.3748 5.3892 5.3892 6.4897 6.4897 6.4971 6.4971 6.8028 6.8028 6.8081 6.8081 7.7219 7.7219 7.7758 7.7758 7.9932 7.9932 8.0594 8.0594 9.1446 9.1446 9.1529 9.1529 12.7177 12.7177 12.7246 12.7246 13.2564 13.2564 13.2579 13.2579 k = 0.4516 0.3725 0.1402 ( 4876 PWs) bands (ev): -3.0936 -3.0936 -3.0866 -3.0866 0.5437 0.5437 0.5438 0.5438 3.9378 3.9378 3.9436 3.9436 5.3725 5.3725 5.3887 5.3887 6.4410 6.4410 6.4510 6.4510 6.8134 6.8134 6.8175 6.8175 7.6996 7.6996 7.7532 7.7532 7.9636 7.9636 8.0284 8.0284 9.2230 9.2230 9.2295 9.2295 12.6193 12.6193 12.6247 12.6247 13.2800 13.2800 13.2804 13.2804 k = 0.4462 0.3818 0.1402 ( 4884 PWs) bands (ev): -3.0876 -3.0876 -3.0799 -3.0799 0.5466 0.5466 0.5467 0.5467 3.9593 3.9593 3.9657 3.9657 5.3705 5.3705 5.3884 5.3884 6.3870 6.3870 6.3996 6.3996 6.8243 6.8243 6.8271 6.8271 7.6749 7.6749 7.7248 7.7248 7.9435 7.9435 8.0038 8.0038 9.3024 9.3024 9.3072 9.3072 12.5208 12.5208 12.5249 12.5249 13.3039 13.3039 13.3039 13.3039 k = 0.4409 0.3911 0.1402 ( 4878 PWs) bands (ev): -3.0811 -3.0811 -3.0727 -3.0727 0.5496 0.5496 0.5497 0.5497 3.9829 3.9829 3.9899 3.9899 5.3687 5.3687 5.3884 5.3884 6.3280 6.3280 6.3430 6.3430 6.8357 6.8357 6.8369 6.8369 7.6485 7.6485 7.6933 7.6933 7.9307 7.9307 7.9847 7.9847 9.3829 9.3829 9.3860 9.3860 12.4235 12.4235 12.4266 12.4266 13.3256 13.3256 13.3259 13.3259 k = 0.4355 0.4004 0.1402 ( 4874 PWs) bands (ev): -3.0742 -3.0742 -3.0651 -3.0651 0.5528 0.5528 0.5530 0.5530 4.0085 4.0085 4.0161 4.0161 5.3674 5.3674 5.3888 5.3888 6.2641 6.2641 6.2815 6.2815 6.8468 6.8468 6.8474 6.8474 7.6216 7.6216 7.6610 7.6610 7.9229 7.9229 7.9701 7.9701 9.4645 9.4645 9.4658 9.4658 12.3283 12.3283 12.3305 12.3305 13.3430 13.3430 13.3442 13.3442 k = 0.4301 0.4097 0.1402 ( 4874 PWs) bands (ev): -3.0669 -3.0669 -3.0572 -3.0572 0.5561 0.5561 0.5563 0.5563 4.0361 4.0361 4.0443 4.0443 5.3664 5.3664 5.3896 5.3896 6.1959 6.1959 6.2154 6.2154 6.8567 6.8567 6.8594 6.8594 7.5949 7.5949 7.6296 7.6296 7.9182 7.9182 7.9591 7.9591 9.5468 9.5468 9.5472 9.5472 12.2357 12.2357 12.2372 12.2372 13.3536 13.3536 13.3560 13.3560 k = 0.4247 0.4190 0.1402 ( 4874 PWs) bands (ev): -3.0594 -3.0594 -3.0489 -3.0489 0.5595 0.5595 0.5598 0.5598 4.0655 4.0655 4.0744 4.0744 5.3660 5.3660 5.3909 5.3909 6.1240 6.1240 6.1453 6.1453 6.8665 6.8665 6.8716 6.8716 7.5690 7.5690 7.6003 7.6003 7.9155 7.9155 7.9509 7.9509 9.6289 9.6289 9.6311 9.6311 12.1462 12.1462 12.1469 12.1469 13.3545 13.3545 13.3582 13.3582 k = 0.4194 0.4284 0.1402 ( 4880 PWs) bands (ev): -3.0515 -3.0515 -3.0405 -3.0405 0.5629 0.5629 0.5633 0.5633 4.0968 4.0968 4.1062 4.1062 5.3661 5.3661 5.3927 5.3927 6.0489 6.0489 6.0717 6.0717 6.8762 6.8762 6.8840 6.8840 7.5444 7.5444 7.5734 7.5734 7.9140 7.9140 7.9447 7.9447 9.7121 9.7121 9.7161 9.7161 12.0601 12.0601 12.0603 12.0603 13.3428 13.3428 13.3473 13.3473 k = 0.4140 0.4377 0.1402 ( 4880 PWs) bands (ev): -3.0435 -3.0435 -3.0319 -3.0319 0.5664 0.5664 0.5668 0.5668 4.1299 4.1299 4.1399 4.1399 5.3668 5.3668 5.3949 5.3949 5.9712 5.9712 5.9954 5.9954 6.8856 6.8856 6.8964 6.8964 7.5211 7.5211 7.5491 7.5491 7.9133 7.9133 7.9401 7.9401 9.7962 9.7962 9.8021 9.8021 11.9771 11.9771 11.9783 11.9783 13.3167 13.3167 13.3208 13.3208 k = 0.4086 0.4470 0.1402 ( 4874 PWs) bands (ev): -3.0355 -3.0355 -3.0233 -3.0233 0.5699 0.5699 0.5703 0.5703 4.1646 4.1646 4.1752 4.1752 5.3678 5.3678 5.3976 5.3976 5.8917 5.8917 5.9170 5.9170 6.8946 6.8946 6.9088 6.9088 7.4994 7.4994 7.5275 7.5275 7.9131 7.9131 7.9368 7.9368 9.8810 9.8810 9.8890 9.8890 11.8982 11.8982 11.9006 11.9006 13.2762 13.2762 13.2790 13.2790 k = 0.4032 0.4563 0.1402 ( 4876 PWs) bands (ev): -3.0273 -3.0273 -3.0146 -3.0146 0.5733 0.5733 0.5738 0.5738 4.2010 4.2010 4.2122 4.2122 5.3693 5.3693 5.4006 5.4006 5.8111 5.8111 5.8373 5.8373 6.9031 6.9031 6.9210 6.9210 7.4792 7.4792 7.5083 7.5083 7.9132 7.9132 7.9344 7.9344 9.9663 9.9663 9.9765 9.9765 11.8238 11.8238 11.8275 11.8275 13.2235 13.2235 13.2242 13.2242 k = 0.3978 0.4656 0.1402 ( 4876 PWs) bands (ev): -3.0193 -3.0193 -3.0061 -3.0061 0.5766 0.5766 0.5772 0.5772 4.2390 4.2390 4.2507 4.2507 5.3708 5.3708 5.4037 5.4037 5.7302 5.7302 5.7571 5.7571 6.9108 6.9108 6.9328 6.9328 7.4605 7.4605 7.4916 7.4916 7.9136 7.9136 7.9327 7.9327 10.0516 10.0516 10.0641 10.0641 11.7543 11.7543 11.7596 11.7596 13.1600 13.1600 13.1613 13.1613 k = 0.3925 0.4749 0.1402 ( 4874 PWs) bands (ev): -3.0114 -3.0114 -2.9977 -2.9977 0.5798 0.5798 0.5806 0.5806 4.2785 4.2785 4.2908 4.2908 5.3720 5.3720 5.4064 5.4064 5.6500 5.6500 5.6775 5.6775 6.9178 6.9178 6.9441 6.9441 7.4432 7.4432 7.4770 7.4770 7.9142 7.9142 7.9317 7.9317 10.1364 10.1364 10.1515 10.1515 11.6901 11.6901 11.6974 11.6974 13.0893 13.0893 13.0925 13.0925 k = 0.3871 0.4842 0.1402 ( 4880 PWs) bands (ev): -3.0038 -3.0038 -2.9897 -2.9897 0.5829 0.5829 0.5838 0.5838 4.3195 4.3195 4.3323 4.3323 5.3717 5.3717 5.4074 5.4074 5.5721 5.5721 5.6001 5.6001 6.9239 6.9239 6.9547 6.9547 7.4274 7.4274 7.4644 7.4644 7.9150 7.9150 7.9312 7.9312 10.2198 10.2198 10.2378 10.2378 11.6317 11.6317 11.6416 11.6416 13.0143 13.0143 13.0193 13.0193 k = 0.3817 0.4935 0.1402 ( 4888 PWs) bands (ev): -2.9964 -2.9964 -2.9819 -2.9819 0.5859 0.5859 0.5868 0.5868 4.3618 4.3618 4.3751 4.3751 5.3663 5.3663 5.4028 5.4028 5.5004 5.5004 5.5293 5.5293 6.9291 6.9291 6.9647 6.9647 7.4130 7.4130 7.4536 7.4536 7.9159 7.9159 7.9311 7.9311 10.3008 10.3008 10.3221 10.3221 11.5799 11.5799 11.5928 11.5928 12.9369 12.9369 12.9435 12.9435 k = 0.3763 0.5029 0.1402 ( 4880 PWs) bands (ev): -2.9895 -2.9895 -2.9746 -2.9746 0.5887 0.5887 0.5897 0.5897 4.4054 4.4054 4.4191 4.4191 5.3443 5.3443 5.3793 5.3793 5.4469 5.4469 5.4788 5.4788 6.9334 6.9334 6.9737 6.9737 7.4000 7.4000 7.4446 7.4446 7.9169 7.9169 7.9313 7.9313 10.3779 10.3779 10.4029 10.4029 11.5355 11.5355 11.5521 11.5521 12.8584 12.8584 12.8666 12.8666 k = 0.3710 0.5122 0.1402 ( 4876 PWs) bands (ev): -2.9831 -2.9831 -2.9679 -2.9679 0.5913 0.5913 0.5924 0.5924 4.4503 4.4503 4.4643 4.4643 5.2935 5.2935 5.3257 5.3257 5.4242 5.4242 5.4603 5.4603 6.9367 6.9367 6.9818 6.9818 7.3884 7.3884 7.4370 7.4370 7.9181 7.9181 7.9318 7.9318 10.4496 10.4496 10.4787 10.4787 11.4996 11.4996 11.5206 11.5206 12.7803 12.7803 12.7900 12.7900 k = 0.3656 0.5215 0.1402 ( 4884 PWs) bands (ev): -2.9772 -2.9772 -2.9618 -2.9618 0.5936 0.5936 0.5948 0.5948 4.4961 4.4961 4.5104 4.5104 5.2276 5.2276 5.2588 5.2588 5.4189 5.4189 5.4573 5.4573 6.9393 6.9393 6.9887 6.9887 7.3783 7.3783 7.4307 7.4307 7.9193 7.9193 7.9325 7.9325 10.5138 10.5138 10.5473 10.5473 11.4733 11.4733 11.4992 11.4992 12.7039 12.7039 12.7153 12.7153 k = 0.3602 0.5308 0.1402 ( 4880 PWs) bands (ev): -2.9721 -2.9721 -2.9564 -2.9564 0.5957 0.5957 0.5969 0.5969 4.5427 4.5427 4.5570 4.5570 5.1592 5.1592 5.1902 5.1902 5.4189 5.4189 5.4588 5.4588 6.9410 6.9410 6.9946 6.9946 7.3697 7.3697 7.4257 7.4257 7.9205 7.9205 7.9333 7.9333 10.5686 10.5686 10.6065 10.6065 11.4575 11.4575 11.4888 11.4888 12.6308 12.6308 12.6440 12.6440 k = 0.3548 0.5401 0.1402 ( 4888 PWs) bands (ev): -2.9677 -2.9677 -2.9518 -2.9518 0.5975 0.5975 0.5988 0.5988 4.5897 4.5897 4.6037 4.6037 5.0925 5.0925 5.1239 5.1239 5.4206 5.4206 5.4615 5.4615 6.9422 6.9422 6.9993 6.9993 7.3626 7.3626 7.4217 7.4217 7.9217 7.9217 7.9342 7.9342 10.6123 10.6123 10.6543 10.6543 11.4524 11.4524 11.4890 11.4890 12.5631 12.5631 12.5782 12.5782 k = 0.3495 0.5494 0.1402 ( 4894 PWs) bands (ev): -2.9641 -2.9641 -2.9481 -2.9481 0.5989 0.5989 0.6003 0.6003 4.6360 4.6360 4.6493 4.6493 5.0299 5.0299 5.0621 5.0621 5.4226 5.4226 5.4643 5.4643 6.9428 6.9428 7.0028 7.0028 7.3570 7.3570 7.4187 7.4187 7.9228 7.9228 7.9351 7.9351 10.6443 10.6443 10.6896 10.6896 11.4567 11.4567 11.4980 11.4980 12.5035 12.5035 12.5206 12.5206 k = 0.3441 0.5587 0.1402 ( 4894 PWs) bands (ev): -2.9615 -2.9615 -2.9453 -2.9453 0.6000 0.6000 0.6014 0.6014 4.6795 4.6795 4.6913 4.6913 4.9741 4.9741 5.0080 5.0080 5.4245 5.4245 5.4667 5.4667 6.9431 6.9431 7.0052 7.0052 7.3530 7.3530 7.4167 7.4167 7.9238 7.9238 7.9359 7.9359 10.6651 10.6651 10.7125 10.7125 11.4668 11.4668 11.5118 11.5118 12.4556 12.4556 12.4747 12.4747 k = 0.3387 0.5680 0.1402 ( 4890 PWs) bands (ev): -2.9598 -2.9598 -2.9436 -2.9436 0.6007 0.6007 0.6021 0.6021 4.7148 4.7148 4.7241 4.7241 4.9313 4.9313 4.9677 4.9677 5.4257 5.4257 5.4683 5.4683 6.9431 6.9431 7.0066 7.0066 7.3506 7.3506 7.4154 7.4154 7.9244 7.9244 7.9364 7.9364 10.6761 10.6761 10.7246 10.7246 11.4774 11.4774 11.5248 11.5248 12.4238 12.4238 12.4443 12.4443 k = 0.3333 0.5774 0.1402 ( 4902 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.6009 0.6009 0.6024 0.6024 4.7297 4.7297 4.7374 4.7374 4.9139 4.9139 4.9519 4.9519 5.4262 5.4262 5.4688 5.4688 6.9431 6.9431 7.0070 7.0070 7.3498 7.3498 7.4150 7.4150 7.9246 7.9246 7.9366 7.9366 10.6793 10.6793 10.7281 10.7281 11.4822 11.4822 11.5303 11.5303 12.4123 12.4123 12.4334 12.4334 k = 0.3333 0.5774 0.1402 ( 4902 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.6009 0.6009 0.6024 0.6024 4.7297 4.7297 4.7374 4.7374 4.9139 4.9139 4.9519 4.9519 5.4262 5.4262 5.4688 5.4688 6.9431 6.9431 7.0070 7.0070 7.3498 7.3498 7.4150 7.4150 7.9246 7.9246 7.9366 7.9366 10.6793 10.6793 10.7281 10.7281 11.4822 11.4822 11.5303 11.5303 12.4123 12.4123 12.4334 12.4334 k = 0.3280 0.5680 0.1402 ( 4890 PWs) bands (ev): -2.9599 -2.9599 -2.9437 -2.9437 0.6007 0.6007 0.6021 0.6021 4.7156 4.7156 4.7248 4.7248 4.9306 4.9306 4.9671 4.9671 5.4257 5.4257 5.4682 5.4682 6.9432 6.9432 7.0066 7.0066 7.3506 7.3506 7.4154 7.4154 7.9244 7.9244 7.9364 7.9364 10.6767 10.6767 10.7254 10.7254 11.4761 11.4761 11.5235 11.5235 12.4243 12.4243 12.4448 12.4448 k = 0.3226 0.5587 0.1402 ( 4894 PWs) bands (ev): -2.9617 -2.9617 -2.9455 -2.9455 0.5999 0.5999 0.6013 0.6013 4.6841 4.6841 4.6956 4.6956 4.9702 4.9702 5.0044 5.0044 5.4241 5.4241 5.4663 5.4663 6.9434 6.9434 7.0056 7.0056 7.3530 7.3530 7.4167 7.4167 7.9234 7.9234 7.9355 7.9355 10.6701 10.6701 10.7183 10.7183 11.4568 11.4568 11.5022 11.5022 12.4599 12.4599 12.4787 12.4787 k = 0.3172 0.5494 0.1402 ( 4886 PWs) bands (ev): -2.9647 -2.9647 -2.9487 -2.9487 0.5985 0.5985 0.5999 0.5999 4.6479 4.6479 4.6606 4.6606 5.0200 5.0200 5.0529 5.0529 5.4213 5.4213 5.4629 5.4629 6.9439 6.9439 7.0040 7.0040 7.3569 7.3569 7.4189 7.4189 7.9217 7.9217 7.9340 7.9340 10.6608 10.6608 10.7085 10.7085 11.4248 11.4248 11.4678 11.4678 12.5163 12.5163 12.5327 12.5327 k = 0.3118 0.5401 0.1402 ( 4886 PWs) bands (ev): -2.9691 -2.9691 -2.9532 -2.9532 0.5965 0.5965 0.5978 0.5978 4.6125 4.6125 4.6257 4.6257 5.0747 5.0747 5.1070 5.1070 5.4173 5.4173 5.4582 5.4582 6.9447 6.9447 7.0021 7.0021 7.3624 7.3624 7.4220 7.4220 7.9190 7.9190 7.9316 7.9316 10.6497 10.6497 10.6968 10.6968 11.3829 11.3829 11.4233 11.4233 12.5892 12.5892 12.6031 12.6031 k = 0.3065 0.5308 0.1402 ( 4890 PWs) bands (ev): -2.9748 -2.9748 -2.9591 -2.9591 0.5939 0.5939 0.5951 0.5951 4.5801 4.5801 4.5933 4.5933 5.1319 5.1319 5.1642 5.1642 5.4125 5.4125 5.4522 5.4522 6.9460 6.9460 7.0001 7.0001 7.3694 7.3694 7.4262 7.4262 7.9153 7.9153 7.9282 7.9282 10.6373 10.6373 10.6839 10.6839 11.3341 11.3341 11.3722 11.3722 12.6742 12.6742 12.6856 12.6856 k = 0.3011 0.5215 0.1402 ( 4890 PWs) bands (ev): -2.9819 -2.9819 -2.9664 -2.9664 0.5905 0.5905 0.5916 0.5916 4.5518 4.5518 4.5646 4.5646 5.1901 5.1901 5.2230 5.2230 5.4071 5.4071 5.4454 5.4454 6.9477 6.9477 6.9980 6.9980 7.3778 7.3778 7.4314 7.4314 7.9104 7.9104 7.9236 7.9236 10.6237 10.6237 10.6699 10.6699 11.2818 11.2818 11.3180 11.3180 12.7672 12.7672 12.7762 12.7762 k = 0.2957 0.5122 0.1402 ( 4896 PWs) bands (ev): -2.9904 -2.9904 -2.9752 -2.9752 0.5863 0.5863 0.5874 0.5874 4.5280 4.5280 4.5402 4.5402 5.2474 5.2474 5.2814 5.2814 5.4030 5.4030 5.4391 5.4391 6.9500 6.9500 6.9962 6.9962 7.3877 7.3877 7.4378 7.4378 7.9042 7.9042 7.9178 7.9178 10.6089 10.6089 10.6546 10.6546 11.2285 11.2285 11.2631 11.2631 12.8645 12.8645 12.8714 12.8714 k = 0.2903 0.5029 0.1402 ( 4900 PWs) bands (ev): -3.0004 -3.0004 -2.9855 -2.9855 0.5814 0.5814 0.5823 0.5823 4.5091 4.5091 4.5206 4.5206 5.2977 5.2977 5.3344 5.3344 5.4055 5.4055 5.4381 5.4381 6.9529 6.9529 6.9947 6.9947 7.3989 7.3989 7.4454 7.4454 7.8965 7.8965 7.9105 7.9105 10.5925 10.5925 10.6376 10.6376 11.1770 11.1770 11.2101 11.2101 12.9624 12.9624 12.9672 12.9672 k = 0.2849 0.4935 0.1402 ( 4900 PWs) bands (ev): -3.0118 -3.0118 -2.9973 -2.9973 0.5756 0.5756 0.5764 0.5764 4.4954 4.4954 4.5061 4.5061 5.3262 5.3262 5.3655 5.3655 5.4295 5.4295 5.4587 5.4587 6.9564 6.9564 6.9938 6.9938 7.4114 7.4114 7.4542 7.4542 7.8872 7.8872 7.9017 7.9017 10.5738 10.5738 10.6180 10.6180 11.1293 11.1293 11.1608 11.1608 13.0555 13.0555 13.0586 13.0586 k = 0.2796 0.4842 0.1402 ( 4888 PWs) bands (ev): -3.0247 -3.0247 -3.0105 -3.0105 0.5690 0.5690 0.5697 0.5697 4.4871 4.4871 4.4968 4.4968 5.3285 5.3285 5.3668 5.3668 5.4794 5.4794 5.5085 5.5085 6.9606 6.9606 6.9936 6.9936 7.4251 7.4251 7.4642 7.4642 7.8763 7.8763 7.8912 7.8912 10.5521 10.5521 10.5949 10.5949 11.0877 11.0877 11.1172 11.1172 13.1342 13.1342 13.1366 13.1366 k = 0.2742 0.4749 0.1402 ( 4888 PWs) bands (ev): -3.0391 -3.0391 -3.0253 -3.0253 0.5616 0.5616 0.5622 0.5622 4.4841 4.4841 4.4929 4.4929 5.3189 5.3189 5.3554 5.3554 5.5406 5.5406 5.5705 5.5705 6.9656 6.9656 6.9942 6.9942 7.4399 7.4399 7.4755 7.4755 7.8637 7.8637 7.8790 7.8790 10.5267 10.5267 10.5675 10.5675 11.0537 11.0537 11.0808 11.0808 13.1805 13.1805 13.1854 13.1854 k = 0.2688 0.4656 0.1402 ( 4880 PWs) bands (ev): -3.0549 -3.0549 -3.0415 -3.0415 0.5533 0.5533 0.5538 0.5538 4.4865 4.4865 4.4943 4.4943 5.3045 5.3045 5.3393 5.3393 5.6062 5.6062 5.6368 5.6368 6.9714 6.9714 6.9958 6.9958 7.4557 7.4557 7.4879 7.4879 7.8493 7.8493 7.8650 7.8650 10.4971 10.4971 10.5353 10.5353 11.0285 11.0285 11.0527 11.0527 13.1796 13.1796 13.1901 13.1901 k = 0.2634 0.4563 0.1402 ( 4876 PWs) bands (ev): -3.0721 -3.0721 -3.0591 -3.0591 0.5441 0.5441 0.5445 0.5445 4.4944 4.4944 4.5012 4.5012 5.2874 5.2874 5.3206 5.3206 5.6739 5.6739 5.7051 5.7051 6.9781 6.9781 6.9986 6.9986 7.4725 7.4725 7.5013 7.5013 7.8332 7.8332 7.8491 7.8491 10.4633 10.4633 10.4984 10.4984 11.0125 11.0125 11.0332 11.0332 13.1421 13.1421 13.1575 13.1575 k = 0.2581 0.4470 0.1402 ( 4876 PWs) bands (ev): -3.0908 -3.0908 -3.0782 -3.0782 0.5342 0.5342 0.5344 0.5344 4.5077 4.5077 4.5135 4.5135 5.2684 5.2684 5.3001 5.3001 5.7431 5.7431 5.7748 5.7748 6.9857 6.9857 7.0027 7.0027 7.4899 7.4899 7.5157 7.5157 7.8153 7.8153 7.8314 7.8314 10.4257 10.4257 10.4577 10.4577 11.0051 11.0051 11.0224 11.0224 13.0864 13.0864 13.1046 13.1046 k = 0.2527 0.4377 0.1402 ( 4880 PWs) bands (ev): -3.1108 -3.1108 -3.0987 -3.0987 0.5234 0.5234 0.5235 0.5235 4.5264 4.5264 4.5312 4.5312 5.2479 5.2479 5.2782 5.2782 5.8133 5.8133 5.8454 5.8454 6.9942 6.9942 7.0081 7.0081 7.5079 7.5079 7.5308 7.5308 7.7958 7.7958 7.8120 7.8120 10.3853 10.3853 10.4142 10.4142 11.0057 11.0057 11.0196 11.0196 13.0226 13.0226 13.0423 13.0423 k = 0.2473 0.4284 0.1402 ( 4872 PWs) bands (ev): -3.1321 -3.1321 -3.1206 -3.1206 0.5117 0.5117 0.5118 0.5118 4.5503 4.5503 4.5541 4.5541 5.2263 5.2263 5.2552 5.2552 5.8843 5.8843 5.9167 5.9167 7.0038 7.0038 7.0149 7.0149 7.5261 7.5261 7.5464 7.5464 7.7751 7.7751 7.7912 7.7912 10.3430 10.3430 10.3692 10.3692 11.0133 11.0133 11.0240 11.0240 12.9552 12.9552 12.9756 12.9756 k = 0.2419 0.4190 0.1402 ( 4870 PWs) bands (ev): -3.1547 -3.1547 -3.1437 -3.1437 0.4994 0.4994 0.4994 0.4994 4.5793 4.5793 4.5822 4.5822 5.2038 5.2038 5.2313 5.2313 5.9558 5.9558 5.9885 5.9885 7.0144 7.0144 7.0232 7.0232 7.5442 7.5442 7.5621 7.5621 7.7534 7.7534 7.7691 7.7691 10.2999 10.2999 10.3237 10.3237 11.0267 11.0267 11.0347 11.0347 12.8864 12.8864 12.9069 12.9069 k = 0.2366 0.4097 0.1402 ( 4870 PWs) bands (ev): -3.1786 -3.1786 -3.1680 -3.1680 0.4862 0.4862 0.4864 0.4864 4.6133 4.6133 4.6153 4.6153 5.1806 5.1806 5.2068 5.2068 6.0277 6.0277 6.0607 6.0607 7.0259 7.0259 7.0329 7.0329 7.5616 7.5616 7.5770 7.5770 7.7317 7.7317 7.7466 7.7466 10.2570 10.2570 10.2787 10.2787 11.0452 11.0452 11.0507 11.0507 12.8172 12.8172 12.8377 12.8377 k = 0.2312 0.4004 0.1402 ( 4870 PWs) bands (ev): -3.2036 -3.2036 -3.1936 -3.1936 0.4724 0.4724 0.4726 0.4726 4.6520 4.6520 4.6533 4.6533 5.1570 5.1570 5.1819 5.1819 6.0998 6.0998 6.1331 6.1331 7.0383 7.0383 7.0439 7.0439 7.5769 7.5769 7.5897 7.5897 7.7115 7.7115 7.7250 7.7250 10.2149 10.2149 10.2350 10.2350 11.0679 11.0679 11.0712 11.0712 12.7485 12.7485 12.7687 12.7687 k = 0.2258 0.3911 0.1402 ( 4870 PWs) bands (ev): -3.2298 -3.2298 -3.2202 -3.2202 0.4580 0.4580 0.4582 0.4582 4.6951 4.6951 4.6958 4.6958 5.1334 5.1334 5.1570 5.1570 6.1720 6.1720 6.2055 6.2055 7.0512 7.0512 7.0561 7.0561 7.5879 7.5879 7.5970 7.5970 7.6964 7.6964 7.7069 7.7069 10.1745 10.1745 10.1932 10.1932 11.0941 11.0941 11.0955 11.0955 12.6808 12.6808 12.7006 12.7006 k = 0.2204 0.3818 0.1402 ( 4862 PWs) bands (ev): -3.2569 -3.2569 -3.2479 -3.2479 0.4430 0.4430 0.4432 0.4432 4.7422 4.7422 4.7424 4.7424 5.1102 5.1102 5.1323 5.1323 6.2441 6.2441 6.2777 6.2777 7.0645 7.0645 7.0691 7.0691 7.5903 7.5903 7.5947 7.5947 7.6909 7.6909 7.6968 7.6968 10.1363 10.1363 10.1538 10.1538 11.1227 11.1227 11.1231 11.1231 12.6148 12.6148 12.6341 12.6341 k = 0.2151 0.3725 0.1402 ( 4866 PWs) bands (ev): -3.2851 -3.2851 -3.2766 -3.2766 0.4274 0.4274 0.4277 0.4277 4.7922 4.7922 4.7925 4.7925 5.0884 5.0884 5.1086 5.1086 6.3159 6.3159 6.3497 6.3497 7.0775 7.0775 7.0826 7.0826 7.5815 7.5815 7.5822 7.5822 7.6962 7.6962 7.6980 7.6980 10.1008 10.1008 10.1172 10.1172 11.1521 11.1521 11.1543 11.1543 12.5511 12.5511 12.5697 12.5697 k = 0.2097 0.3632 0.1402 ( 4870 PWs) bands (ev): -3.3141 -3.3141 -3.3061 -3.3061 0.4114 0.4114 0.4116 0.4116 4.8434 4.8434 4.8446 4.8446 5.0697 5.0697 5.0872 5.0872 6.3872 6.3872 6.4210 6.4210 7.0895 7.0895 7.0959 7.0959 7.5643 7.5643 7.5645 7.5645 7.7080 7.7080 7.7084 7.7084 10.0683 10.0683 10.0839 10.0839 11.1830 11.1830 11.1867 11.1867 12.4901 12.4901 12.5080 12.5080 k = 0.2043 0.3539 0.1402 ( 4874 PWs) bands (ev): -3.3439 -3.3439 -3.3364 -3.3364 0.3949 0.3949 0.3951 0.3951 4.8910 4.8910 4.8954 4.8954 5.0590 5.0590 5.0716 5.0716 6.4578 6.4578 6.4916 6.4916 7.0996 7.0996 7.1080 7.1080 7.5446 7.5446 7.5458 7.5458 7.7228 7.7228 7.7238 7.7238 10.0393 10.0393 10.0542 10.0542 11.2144 11.2144 11.2198 11.2198 12.4327 12.4327 12.4497 12.4497 k = 0.1989 0.3445 0.1402 ( 4874 PWs) bands (ev): -3.3744 -3.3744 -3.3674 -3.3674 0.3779 0.3779 0.3782 0.3782 4.9231 4.9231 4.9347 4.9347 5.0679 5.0679 5.0717 5.0717 6.5273 6.5273 6.5611 6.5611 7.1065 7.1065 7.1177 7.1177 7.5257 7.5257 7.5296 7.5296 7.7397 7.7397 7.7407 7.7407 10.0141 10.0141 10.0283 10.0283 11.2455 11.2455 11.2524 11.2524 12.3795 12.3795 12.3957 12.3957 k = 0.1935 0.3352 0.1402 ( 4862 PWs) bands (ev): -3.4055 -3.4055 -3.3990 -3.3990 0.3606 0.3606 0.3608 0.3608 4.9295 4.9295 4.9476 4.9476 5.1026 5.1026 5.1068 5.1068 6.5955 6.5955 6.6293 6.6293 7.1089 7.1089 7.1234 7.1234 7.5107 7.5107 7.5183 7.5183 7.7577 7.7577 7.7584 7.7584 9.9929 9.9929 10.0065 10.0065 11.2750 11.2750 11.2835 11.2835 12.3317 12.3317 12.3469 12.3469 k = 0.1882 0.3259 0.1402 ( 4858 PWs) bands (ev): -3.4372 -3.4372 -3.4311 -3.4311 0.3430 0.3430 0.3432 0.3432 4.9188 4.9188 4.9386 4.9386 5.1593 5.1593 5.1667 5.1667 6.6621 6.6621 6.6958 6.6958 7.1055 7.1055 7.1235 7.1235 7.5020 7.5020 7.5134 7.5134 7.7762 7.7762 7.7765 7.7765 9.9761 9.9761 9.9891 9.9891 11.3018 11.3018 11.3118 11.3118 12.2902 12.2902 12.3045 12.3045 k = 0.1828 0.3166 0.1402 ( 4856 PWs) bands (ev): -3.4693 -3.4693 -3.4637 -3.4637 0.3250 0.3250 0.3252 0.3252 4.9015 4.9015 4.9211 4.9211 5.2285 5.2285 5.2371 5.2371 6.7266 6.7266 6.7601 6.7601 7.0960 7.0960 7.1171 7.1171 7.5010 7.5010 7.5159 7.5159 7.7949 7.7949 7.7951 7.7951 9.9637 9.9637 9.9762 9.9762 11.3245 11.3245 11.3360 11.3360 12.2563 12.2563 12.2698 12.2698 k = 0.1774 0.3073 0.1402 ( 4856 PWs) bands (ev): -3.5018 -3.5018 -3.4966 -3.4966 0.3068 0.3068 0.3069 0.3069 4.8818 4.8818 4.9008 4.9008 5.3044 5.3044 5.3137 5.3137 6.7885 6.7885 6.8218 6.8218 7.0806 7.0806 7.1041 7.1041 7.5081 7.5081 7.5256 7.5256 7.8139 7.8139 7.8144 7.8144 9.9560 9.9560 9.9680 9.9680 11.3416 11.3416 11.3545 11.3545 12.2313 12.2313 12.2439 12.2439 k = 0.1720 0.2980 0.1402 ( 4852 PWs) bands (ev): -3.5345 -3.5345 -3.5297 -3.5297 0.2883 0.2883 0.2883 0.2883 4.8614 4.8614 4.8797 4.8797 5.3847 5.3847 5.3946 5.3946 6.8470 6.8470 6.8801 6.8801 7.0606 7.0606 7.0856 7.0856 7.5228 7.5228 7.5418 7.5418 7.8338 7.8338 7.8344 7.8344 9.9531 9.9531 9.9646 9.9646 11.3520 11.3520 11.3662 11.3662 12.2160 12.2160 12.2281 12.2281 k = 0.1667 0.2887 0.1402 ( 4860 PWs) bands (ev): -3.5673 -3.5673 -3.5630 -3.5630 0.2695 0.2695 0.2696 0.2696 4.8410 4.8410 4.8585 4.8585 5.4685 5.4685 5.4789 5.4789 6.9009 6.9009 6.9331 6.9331 7.0389 7.0389 7.0638 7.0638 7.5436 7.5436 7.5631 7.5631 7.8550 7.8550 7.8555 7.8555 9.9550 9.9550 9.9661 9.9661 11.3551 11.3551 11.3702 11.3702 12.2110 12.2110 12.2229 12.2229 k = 0.1613 0.2794 0.1402 ( 4864 PWs) bands (ev): -3.6002 -3.6002 -3.5963 -3.5963 0.2506 0.2506 0.2507 0.2507 4.8209 4.8209 4.8376 4.8376 5.5552 5.5552 5.5660 5.5660 6.9464 6.9464 6.9709 6.9709 7.0260 7.0260 7.0438 7.0438 7.5691 7.5691 7.5884 7.5884 7.8779 7.8779 7.8780 7.8780 9.9619 9.9619 9.9725 9.9725 11.3506 11.3506 11.3663 11.3663 12.2164 12.2164 12.2284 12.2284 k = 0.1559 0.2701 0.1402 ( 4862 PWs) bands (ev): -3.6331 -3.6331 -3.6295 -3.6295 0.2315 0.2315 0.2316 0.2316 4.8014 4.8014 4.8172 4.8172 5.6442 5.6442 5.6554 5.6554 6.9653 6.9653 6.9681 6.9681 7.0414 7.0414 7.0507 7.0507 7.5981 7.5981 7.6165 7.6165 7.9024 7.9024 7.9032 7.9032 9.9735 9.9735 9.9837 9.9837 11.3391 11.3391 11.3551 11.3551 12.2311 12.2311 12.2438 12.2438 k = 0.1505 0.2607 0.1402 ( 4866 PWs) bands (ev): -3.6659 -3.6659 -3.6626 -3.6626 0.2122 0.2122 0.2124 0.2124 4.7824 4.7824 4.7973 4.7973 5.7352 5.7352 5.7467 5.7467 6.9407 6.9407 6.9554 6.9554 7.0682 7.0682 7.0894 7.0894 7.6296 7.6296 7.6465 7.6465 7.9293 7.9293 7.9311 7.9311 9.9900 9.9900 9.9998 9.9998 11.3216 11.3216 11.3376 11.3376 12.2540 12.2540 12.2677 12.2677 k = 0.1452 0.2514 0.1402 ( 4874 PWs) bands (ev): -3.6984 -3.6984 -3.6955 -3.6955 0.1929 0.1929 0.1931 0.1931 4.7641 4.7641 4.7782 4.7782 5.8277 5.8277 5.8395 5.8395 6.9137 6.9137 6.9311 6.9311 7.1018 7.1018 7.1256 7.1256 7.6630 7.6630 7.6781 7.6781 7.9588 7.9588 7.9621 7.9621 10.0110 10.0110 10.0204 10.0204 11.2995 11.2995 11.3152 11.3152 12.2832 12.2832 12.2983 12.2983 k = 0.1398 0.2421 0.1402 ( 4874 PWs) bands (ev): -3.7306 -3.7306 -3.7280 -3.7280 0.1736 0.1736 0.1737 0.1737 4.7464 4.7464 4.7596 4.7596 5.9212 5.9212 5.9332 5.9332 6.8873 6.8873 6.9051 6.9051 7.1326 7.1326 7.1569 7.1569 7.6980 7.6980 7.7110 7.7110 7.9910 7.9910 7.9960 7.9960 10.0364 10.0364 10.0456 10.0456 11.2741 11.2741 11.2893 11.2893 12.3167 12.3167 12.3336 12.3336 k = 0.1344 0.2328 0.1402 ( 4870 PWs) bands (ev): -3.7624 -3.7624 -3.7601 -3.7601 0.1542 0.1542 0.1544 0.1544 4.7293 4.7293 4.7416 4.7416 6.0150 6.0150 6.0273 6.0273 6.8626 6.8626 6.8801 6.8801 7.1587 7.1587 7.1827 7.1827 7.7343 7.7343 7.7452 7.7452 8.0260 8.0260 8.0327 8.0327 10.0660 10.0660 10.0750 10.0750 11.2467 11.2467 11.2612 11.2612 12.3518 12.3518 12.3706 12.3706 k = 0.1290 0.2235 0.1402 ( 4874 PWs) bands (ev): -3.7937 -3.7937 -3.7917 -3.7917 0.1349 0.1349 0.1351 0.1351 4.7128 4.7128 4.7243 4.7243 6.1086 6.1086 6.1211 6.1211 6.8406 6.8406 6.8575 6.8575 7.1794 7.1794 7.2029 7.2029 7.7719 7.7719 7.7806 7.7806 8.0634 8.0634 8.0718 8.0718 10.0995 10.0995 10.1083 10.1083 11.2183 11.2183 11.2321 11.2321 12.3839 12.3839 12.4042 12.4042 k = 0.1237 0.2142 0.1402 ( 4870 PWs) bands (ev): -3.8245 -3.8245 -3.8226 -3.8226 0.1157 0.1157 0.1159 0.1159 4.6969 4.6969 4.7074 4.7074 6.2010 6.2010 6.2136 6.2136 6.8221 6.8221 6.8384 6.8384 7.1951 7.1951 7.2179 7.2179 7.8106 7.8106 7.8172 7.8172 8.1027 8.1027 8.1128 8.1128 10.1365 10.1365 10.1453 10.1453 11.1899 11.1899 11.2027 11.2027 12.4018 12.4018 12.4196 12.4196 k = 0.1183 0.2049 0.1402 ( 4870 PWs) bands (ev): -3.8546 -3.8546 -3.8530 -3.8530 0.0966 0.0966 0.0968 0.0968 4.6814 4.6814 4.6910 4.6910 6.2909 6.2909 6.3035 6.3035 6.8081 6.8081 6.8237 6.8237 7.2063 7.2063 7.2284 7.2284 7.8502 7.8502 7.8548 7.8548 8.1436 8.1436 8.1552 8.1552 10.1767 10.1767 10.1855 10.1855 11.1622 11.1622 11.1739 11.1739 12.3840 12.3840 12.3909 12.3909 k = 0.1129 0.1956 0.1402 ( 4866 PWs) bands (ev): -3.8839 -3.8839 -3.8825 -3.8825 0.0777 0.0777 0.0779 0.0779 4.6663 4.6663 4.6750 4.6750 6.3765 6.3765 6.3889 6.3889 6.8000 6.8000 6.8151 6.8151 7.2137 7.2137 7.2352 7.2352 7.8905 7.8905 7.8933 7.8933 8.1855 8.1855 8.1985 8.1985 10.2198 10.2198 10.2286 10.2286 11.1357 11.1357 11.1463 11.1463 12.3284 12.3284 12.3298 12.3298 k = 0.1075 0.1862 0.1402 ( 4870 PWs) bands (ev): -3.9124 -3.9124 -3.9112 -3.9112 0.0591 0.0591 0.0593 0.0593 4.6515 4.6515 4.6593 4.6593 6.4550 6.4550 6.4669 6.4669 6.7997 6.7997 6.8147 6.8147 7.2185 7.2185 7.2395 7.2395 7.9312 7.9312 7.9323 7.9323 8.2280 8.2280 8.2421 8.2421 10.2651 10.2651 10.2742 10.2742 11.1109 11.1109 11.1204 11.1204 12.2555 12.2555 12.2606 12.2606 k = 0.1022 0.1769 0.1402 ( 4870 PWs) bands (ev): -3.9401 -3.9401 -3.9390 -3.9390 0.0408 0.0408 0.0410 0.0410 4.6371 4.6371 4.6440 4.6440 6.5227 6.5227 6.5337 6.5337 6.8098 6.8098 6.8251 6.8251 7.2219 7.2219 7.2426 7.2426 7.9716 7.9716 7.9722 7.9722 8.2709 8.2709 8.2857 8.2857 10.3124 10.3124 10.3218 10.3218 11.0883 11.0883 11.0965 11.0965 12.1805 12.1805 12.1873 12.1873 k = 0.0968 0.1676 0.1402 ( 4878 PWs) bands (ev): -3.9667 -3.9667 -3.9658 -3.9658 0.0229 0.0229 0.0231 0.0231 4.6229 4.6229 4.6290 4.6290 6.5759 6.5759 6.5855 6.5855 6.8325 6.8325 6.8486 6.8486 7.2256 7.2256 7.2460 7.2460 8.0112 8.0112 8.0133 8.0133 8.3136 8.3136 8.3291 8.3291 10.3612 10.3612 10.3709 10.3709 11.0682 11.0682 11.0749 11.0749 12.1058 12.1058 12.1134 12.1134 k = 0.0914 0.1583 0.1402 ( 4882 PWs) bands (ev): -3.9923 -3.9923 -3.9916 -3.9916 0.0055 0.0055 0.0057 0.0057 4.6089 4.6089 4.6142 4.6142 6.6139 6.6139 6.6219 6.6219 6.8663 6.8663 6.8832 6.8832 7.2315 7.2315 7.2516 7.2516 8.0511 8.0511 8.0545 8.0545 8.3560 8.3560 8.3718 8.3718 10.4108 10.4108 10.4211 10.4211 11.0507 11.0507 11.0558 11.0558 12.0323 12.0323 12.0403 12.0403 k = 0.0860 0.1490 0.1402 ( 4886 PWs) bands (ev): -4.0169 -4.0169 -4.0163 -4.0163 -0.0114 -0.0114 -0.0112 -0.0112 4.5952 4.5952 4.5998 4.5998 6.6405 6.6405 6.6471 6.6471 6.9050 6.9050 6.9220 6.9220 7.2422 7.2422 7.2615 7.2615 8.0916 8.0916 8.0961 8.0961 8.3977 8.3977 8.4136 8.4136 10.4609 10.4609 10.4718 10.4718 11.0359 11.0359 11.0394 11.0394 11.9606 11.9606 11.9687 11.9687 k = 0.0806 0.1397 0.1402 ( 4886 PWs) bands (ev): -4.0402 -4.0402 -4.0397 -4.0397 -0.0277 -0.0277 -0.0276 -0.0276 4.5817 4.5817 4.5856 4.5856 6.6609 6.6609 6.6663 6.6663 6.9407 6.9407 6.9568 6.9568 7.2596 7.2596 7.2775 7.2775 8.1331 8.1331 8.1386 8.1386 8.4387 8.4387 8.4544 8.4544 10.5109 10.5109 10.5225 10.5225 11.0240 11.0240 11.0257 11.0257 11.8907 11.8907 11.8988 11.8988 k = 0.0753 0.1304 0.1402 ( 4882 PWs) bands (ev): -4.0624 -4.0624 -4.0620 -4.0620 -0.0434 -0.0434 -0.0432 -0.0432 4.5685 4.5685 4.5718 4.5718 6.6791 6.6791 6.6835 6.6835 6.9681 6.9681 6.9822 6.9822 7.2845 7.2845 7.3000 7.3000 8.1761 8.1761 8.1824 8.1824 8.4785 8.4785 8.4938 8.4938 10.5601 10.5601 10.5725 10.5725 11.0146 11.0146 11.0149 11.0149 11.8230 11.8230 11.8308 11.8308 k = 0.0699 0.1211 0.1402 ( 4876 PWs) bands (ev): -4.0832 -4.0832 -4.0829 -4.0829 -0.0583 -0.0583 -0.0582 -0.0582 4.5557 4.5557 4.5583 4.5583 6.6972 6.6972 6.7007 6.7007 6.9857 6.9857 6.9973 6.9973 7.3146 7.3146 7.3273 7.3273 8.2214 8.2214 8.2284 8.2284 8.5169 8.5169 8.5317 8.5317 10.6082 10.6082 10.6214 10.6214 11.0061 11.0061 11.0084 11.0084 11.7575 11.7575 11.7649 11.7649 k = 0.0645 0.1117 0.1402 ( 4880 PWs) bands (ev): -4.1028 -4.1028 -4.1025 -4.1025 -0.0724 -0.0724 -0.0723 -0.0723 4.5433 4.5433 4.5454 4.5454 6.7165 6.7165 6.7191 6.7191 6.9948 6.9948 7.0040 7.0040 7.3461 7.3461 7.3560 7.3560 8.2695 8.2695 8.2769 8.2769 8.5537 8.5537 8.5677 8.5677 10.6545 10.6545 10.6685 10.6685 10.9999 10.9999 11.0042 11.0042 11.6944 11.6944 11.7013 11.7013 k = 0.0591 0.1024 0.1402 ( 4876 PWs) bands (ev): -4.1209 -4.1209 -4.1207 -4.1207 -0.0857 -0.0857 -0.0856 -0.0856 4.5313 4.5313 4.5329 4.5329 6.7373 6.7373 6.7392 6.7392 6.9977 6.9977 7.0048 7.0048 7.3751 7.3751 7.3827 7.3827 8.3206 8.3206 8.3282 8.3282 8.5886 8.5886 8.6017 8.6017 10.6986 10.6986 10.7134 10.7134 10.9957 10.9957 11.0020 11.0020 11.6341 11.6341 11.6402 11.6402 k = 0.0538 0.0931 0.1402 ( 4876 PWs) bands (ev): -4.1376 -4.1376 -4.1375 -4.1375 -0.0980 -0.0980 -0.0979 -0.0979 4.5199 4.5199 4.5212 4.5212 6.7597 6.7597 6.7611 6.7611 6.9966 6.9966 7.0020 7.0020 7.3990 7.3990 7.4048 7.4048 8.3745 8.3745 8.3822 8.3822 8.6214 8.6214 8.6335 8.6335 10.7401 10.7401 10.7555 10.7555 10.9931 10.9931 11.0013 11.0013 11.5767 11.5767 11.5821 11.5821 k = 0.0484 0.0838 0.1402 ( 4868 PWs) bands (ev): -4.1529 -4.1529 -4.1528 -4.1528 -0.1094 -0.1094 -0.1093 -0.1093 4.5092 4.5092 4.5101 4.5101 6.7837 6.7837 6.7845 6.7845 6.9930 6.9930 6.9972 6.9972 7.4165 7.4165 7.4208 7.4208 8.4307 8.4307 8.4382 8.4382 8.6518 8.6518 8.6628 8.6628 10.7787 10.7787 10.7945 10.7945 10.9914 10.9914 11.0014 11.0014 11.5229 11.5229 11.5273 11.5273 k = 0.0430 0.0745 0.1402 ( 4868 PWs) bands (ev): -4.1666 -4.1666 -4.1666 -4.1666 -0.1197 -0.1197 -0.1196 -0.1196 4.4993 4.4993 4.4999 4.4999 6.8089 6.8089 6.8093 6.8093 6.9880 6.9880 6.9913 6.9913 7.4272 7.4272 7.4303 7.4303 8.4879 8.4879 8.4951 8.4951 8.6797 8.6797 8.6895 8.6895 10.8140 10.8140 10.8299 10.8299 10.9900 10.9900 11.0015 11.0015 11.4732 11.4732 11.4766 11.4766 k = 0.0376 0.0652 0.1402 ( 4856 PWs) bands (ev): -4.1789 -4.1789 -4.1788 -4.1788 -0.1289 -0.1289 -0.1289 -0.1289 4.4902 4.4902 4.4907 4.4907 6.8348 6.8348 6.8348 6.8348 6.9826 6.9826 6.9851 6.9851 7.4315 7.4315 7.4337 7.4337 8.5447 8.5447 8.5513 8.5513 8.7048 8.7048 8.7134 8.7134 10.8460 10.8460 10.8615 10.8615 10.9885 10.9885 11.0008 11.0008 11.4282 11.4282 11.4306 11.4306 k = 0.0323 0.0559 0.1402 ( 4864 PWs) bands (ev): -4.1895 -4.1895 -4.1895 -4.1895 -0.1371 -0.1371 -0.1370 -0.1370 4.4822 4.4822 4.4824 4.4824 6.8604 6.8604 6.8608 6.8608 6.9771 6.9771 6.9791 6.9791 7.4304 7.4304 7.4319 7.4319 8.5992 8.5992 8.6052 8.6052 8.7272 8.7272 8.7345 8.7345 10.8744 10.8744 10.8889 10.8889 10.9862 10.9862 10.9987 10.9987 11.3889 11.3889 11.3904 11.3904 k = 0.0269 0.0466 0.1402 ( 4864 PWs) bands (ev): -4.1986 -4.1986 -4.1985 -4.1985 -0.1440 -0.1440 -0.1439 -0.1439 4.4751 4.4751 4.4753 4.4753 6.8854 6.8854 6.8859 6.8859 6.9720 6.9720 6.9735 6.9735 7.4252 7.4252 7.4261 7.4261 8.6494 8.6494 8.6545 8.6545 8.7469 8.7469 8.7528 8.7528 10.8990 10.8990 10.9121 10.9121 10.9829 10.9829 10.9948 10.9948 11.3557 11.3557 11.3565 11.3565 k = 0.0215 0.0372 0.1402 ( 4860 PWs) bands (ev): -4.2060 -4.2060 -4.2060 -4.2060 -0.1497 -0.1497 -0.1496 -0.1496 4.4693 4.4693 4.4694 4.4694 6.9087 6.9087 6.9092 6.9092 6.9676 6.9676 6.9687 6.9687 7.4174 7.4174 7.4179 7.4179 8.6932 8.6932 8.6971 8.6971 8.7641 8.7641 8.7685 8.7685 10.9197 10.9197 10.9305 10.9305 10.9789 10.9789 10.9892 10.9892 11.3290 11.3290 11.3294 11.3294 k = 0.0161 0.0279 0.1402 ( 4872 PWs) bands (ev): -4.2118 -4.2118 -4.2118 -4.2118 -0.1542 -0.1542 -0.1541 -0.1541 4.4647 4.4647 4.4647 4.4647 6.9289 6.9289 6.9295 6.9295 6.9640 6.9640 6.9648 6.9648 7.4086 7.4086 7.4089 7.4089 8.7283 8.7283 8.7307 8.7307 8.7793 8.7793 8.7819 8.7819 10.9362 10.9362 10.9439 10.9439 10.9753 10.9753 10.9828 10.9828 11.3090 11.3090 11.3091 11.3091 k = 0.0108 0.0186 0.1402 ( 4860 PWs) bands (ev): -4.2160 -4.2160 -4.2160 -4.2160 -0.1574 -0.1574 -0.1573 -0.1573 4.4613 4.4613 4.4613 4.4613 6.9448 6.9448 6.9453 6.9453 6.9614 6.9614 6.9619 6.9619 7.4006 7.4006 7.4007 7.4007 8.7525 8.7525 8.7535 8.7535 8.7927 8.7927 8.7937 8.7937 10.9479 10.9479 10.9516 10.9516 10.9735 10.9735 10.9772 10.9772 11.2952 11.2952 11.2953 11.2953 k = 0.0054 0.0093 0.1402 ( 4860 PWs) bands (ev): -4.2185 -4.2185 -4.2185 -4.2185 -0.1593 -0.1593 -0.1592 -0.1592 4.4593 4.4593 4.4593 4.4593 6.9548 6.9548 6.9550 6.9550 6.9603 6.9603 6.9605 6.9605 7.3950 7.3950 7.3951 7.3951 8.7656 8.7656 8.7658 8.7658 8.8026 8.8026 8.8028 8.8028 10.9539 10.9539 10.9546 10.9546 10.9735 10.9735 10.9742 10.9742 11.2872 11.2872 11.2873 11.2873 k = 0.0000 0.0000 0.1402 ( 4852 PWs) bands (ev): -4.2193 -4.2193 -4.2193 -4.2193 -0.1600 -0.1600 -0.1599 -0.1599 4.4586 4.4586 4.4586 4.4586 6.9573 6.9573 6.9575 6.9575 6.9608 6.9608 6.9609 6.9609 7.3930 7.3930 7.3931 7.3931 8.7695 8.7695 8.7696 8.7696 8.8063 8.8063 8.8064 8.8064 10.9552 10.9552 10.9553 10.9553 10.9737 10.9737 10.9738 10.9738 11.2846 11.2846 11.2847 11.2847 k = 0.5000 0.2887 0.1402 ( 4880 PWs) bands (ev): -3.1190 -3.1190 -3.1190 -3.1190 0.5301 0.5301 0.5302 0.5302 3.8453 3.8453 3.8453 3.8453 5.3905 5.3905 5.3905 5.3905 6.6929 6.6929 6.6929 6.6929 6.7374 6.7374 6.7376 6.7376 7.8051 7.8051 7.8052 7.8052 8.3970 8.3970 8.3971 8.3971 8.6499 8.6499 8.6500 8.6500 13.0327 13.0327 13.0328 13.0328 13.6279 13.6279 13.6279 13.6279 k = 0.5000 0.2887 0.1294 ( 4874 PWs) bands (ev): -3.1212 -3.1212 -3.1167 -3.1167 0.5225 0.5225 0.5378 0.5378 3.8183 3.8183 3.8737 3.8737 5.3567 5.3567 5.4224 5.4224 6.6625 6.6625 6.7098 6.7098 6.7275 6.7275 6.7637 6.7637 7.7933 7.7933 7.8177 7.8177 8.3371 8.3371 8.4559 8.4559 8.6139 8.6139 8.6856 8.6856 12.9439 12.9439 13.1246 13.1246 13.5863 13.5863 13.6454 13.6454 k = 0.5000 0.2887 0.1186 ( 4876 PWs) bands (ev): -3.1234 -3.1234 -3.1145 -3.1145 0.5150 0.5150 0.5453 0.5453 3.7929 3.7929 3.9032 3.9032 5.3213 5.3213 5.4522 5.4522 6.6339 6.6339 6.6867 6.6867 6.7605 6.7605 6.7906 6.7906 7.7823 7.7823 7.8310 7.8310 8.2765 8.2765 8.5131 8.5131 8.5779 8.5779 8.7206 8.7206 12.8590 12.8590 13.2186 13.2186 13.5394 13.5394 13.6271 13.6271 k = 0.5000 0.2887 0.1079 ( 4872 PWs) bands (ev): -3.1256 -3.1256 -3.1123 -3.1123 0.5078 0.5078 0.5527 0.5527 3.7693 3.7693 3.9336 3.9336 5.2847 5.2847 5.4796 5.4796 6.6073 6.6073 6.6641 6.6641 6.7959 6.7959 6.8176 6.8176 7.7721 7.7721 7.8448 7.8448 8.2160 8.2160 8.5423 8.5423 8.5680 8.5680 8.7545 8.7545 12.7786 12.7786 13.3133 13.3133 13.4896 13.4896 13.6062 13.6062 k = 0.5000 0.2887 0.0971 ( 4872 PWs) bands (ev): -3.1276 -3.1276 -3.1102 -3.1102 0.5008 0.5008 0.5597 0.5597 3.7476 3.7476 3.9644 3.9644 5.2476 5.2476 5.5045 5.5045 6.5831 6.5831 6.6431 6.6431 6.8324 6.8324 6.8442 6.8442 7.7629 7.7629 7.8589 7.8589 8.1563 8.1563 8.5075 8.5075 8.6200 8.6200 8.7869 8.7869 12.7035 12.7035 13.4057 13.4057 13.4395 13.4395 13.5869 13.5869 k = 0.5000 0.2887 0.0863 ( 4874 PWs) bands (ev): -3.1295 -3.1295 -3.1083 -3.1083 0.4943 0.4943 0.5662 0.5662 3.7279 3.7279 3.9953 3.9953 5.2104 5.2104 5.5268 5.5268 6.5611 6.5611 6.6241 6.6241 6.8695 6.8695 6.8699 6.8699 7.7545 7.7545 7.8730 7.8730 8.0984 8.0984 8.4738 8.4738 8.6686 8.6686 8.8173 8.8173 12.6342 12.6342 13.3871 13.3871 13.4902 13.4902 13.5773 13.5773 k = 0.5000 0.2887 0.0755 ( 4874 PWs) bands (ev): -3.1313 -3.1313 -3.1065 -3.1065 0.4884 0.4884 0.5723 0.5723 3.7104 3.7104 4.0256 4.0256 5.1739 5.1739 5.5465 5.5465 6.5416 6.5416 6.6071 6.6071 6.8942 6.8942 6.9068 6.9068 7.7471 7.7471 7.8863 7.8863 8.0434 8.0434 8.4417 8.4417 8.7131 8.7131 8.8455 8.8455 12.5715 12.5715 13.3388 13.3388 13.5190 13.5190 13.6191 13.6191 k = 0.5000 0.2887 0.0647 ( 4876 PWs) bands (ev): -3.1329 -3.1329 -3.1048 -3.1048 0.4830 0.4830 0.5777 0.5777 3.6950 3.6950 4.0548 4.0548 5.1390 5.1390 5.5636 5.5636 6.5245 6.5245 6.5922 6.5922 6.9165 6.9165 6.9434 6.9434 7.7406 7.7406 7.8966 7.8966 7.9942 7.9942 8.4116 8.4116 8.7532 8.7532 8.8708 8.8708 12.5157 12.5157 13.2938 13.2938 13.5077 13.5077 13.6951 13.6951 k = 0.5000 0.2887 0.0539 ( 4872 PWs) bands (ev): -3.1342 -3.1342 -3.1034 -3.1034 0.4783 0.4783 0.5825 0.5825 3.6819 3.6819 4.0819 4.0819 5.1066 5.1066 5.5779 5.5779 6.5100 6.5100 6.5796 6.5796 6.9364 6.9364 6.9785 6.9785 7.7350 7.7350 7.8958 7.8958 7.9597 7.9597 8.3841 8.3841 8.7882 8.7882 8.8930 8.8930 12.4676 12.4676 13.2537 13.2537 13.4919 13.4919 13.7606 13.7607 k = 0.5000 0.2887 0.0431 ( 4876 PWs) bands (ev): -3.1354 -3.1354 -3.1022 -3.1022 0.4744 0.4744 0.5865 0.5865 3.6711 3.6711 4.1062 4.1062 5.0778 5.0778 5.5896 5.5896 6.4981 6.4981 6.5692 6.5692 6.9533 6.9533 7.0109 7.0109 7.7302 7.7302 7.8724 7.8724 7.9523 7.9523 8.3597 8.3597 8.8176 8.8176 8.9118 8.9118 12.4275 12.4275 13.2194 13.2194 13.4771 13.4771 13.8013 13.8023 k = 0.5000 0.2887 0.0324 ( 4884 PWs) bands (ev): -3.1363 -3.1363 -3.1013 -3.1013 0.4713 0.4713 0.5897 0.5897 3.6627 3.6627 4.1266 4.1266 5.0538 5.0538 5.5987 5.5987 6.4888 6.4888 6.5611 6.5611 6.9669 6.9669 7.0389 7.0389 7.7263 7.7263 7.8412 7.8412 7.9580 7.9580 8.3394 8.3394 8.8410 8.8410 8.9267 8.9267 12.3959 12.3959 13.1919 13.1919 13.4646 13.4646 13.8187 13.8198 k = 0.5000 0.2887 0.0216 ( 4874 PWs) bands (ev): -3.1370 -3.1370 -3.1006 -3.1006 0.4690 0.4690 0.5920 0.5920 3.6567 3.6567 4.1421 4.1421 5.0355 5.0355 5.6052 5.6052 6.4822 6.4822 6.5554 6.5554 6.9769 6.9769 7.0609 7.0609 7.7231 7.7231 7.8150 7.8150 7.9652 7.9652 8.3239 8.3239 8.8580 8.8580 8.9375 8.9375 12.3730 12.3730 13.1718 13.1718 13.4552 13.4552 13.8275 13.8282 k = 0.5000 0.2887 0.0108 ( 4874 PWs) bands (ev): -3.1374 -3.1374 -3.1002 -3.1002 0.4677 0.4677 0.5934 0.5934 3.6530 3.6530 4.1518 4.1518 5.0241 5.0241 5.6091 5.6091 6.4781 6.4781 6.5519 6.5519 6.9830 6.9830 7.0751 7.0751 7.7210 7.7210 7.7981 7.7981 7.9704 7.9704 8.3142 8.3142 8.8684 8.8684 8.9441 8.9441 12.3592 12.3592 13.1595 13.1595 13.4494 13.4494 13.8318 13.8322 k = 0.5000 0.2887-0.0000 ( 4864 PWs) bands (ev): -3.1375 -3.1375 -3.1001 -3.1001 0.4672 0.4672 0.5938 0.5938 3.6518 3.6518 4.1551 4.1551 5.0203 5.0203 5.6104 5.6104 6.4768 6.4768 6.5507 6.5507 6.9851 6.9851 7.0800 7.0800 7.7202 7.7202 7.7924 7.7924 7.9722 7.9722 8.3108 8.3108 8.8718 8.8718 8.9463 8.9463 12.3546 12.3546 13.1554 13.1554 13.4474 13.4474 13.8332 13.8334 k = 0.3333 0.5774-0.0000 ( 4881 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5957 0.5957 0.6077 0.6077 4.7017 4.7017 4.7661 4.7661 4.9126 4.9126 4.9511 4.9511 5.4262 5.4262 5.4679 5.4679 6.9646 6.9646 7.0330 7.0330 7.3275 7.3275 7.3883 7.3883 7.8731 7.8731 8.0099 8.0099 10.1245 10.1245 11.4216 11.4216 11.4712 11.4712 11.7214 11.7214 12.6384 12.6384 12.6761 12.6761 k = 0.3333 0.5774 0.0108 ( 4881 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5957 0.5957 0.6076 0.6076 4.7020 4.7020 4.7659 4.7659 4.9127 4.9127 4.9511 4.9511 5.4262 5.4262 5.4679 5.4679 6.9642 6.9642 7.0326 7.0326 7.3279 7.3279 7.3887 7.3887 7.8734 7.8734 8.0093 8.0093 10.1283 10.1283 11.4221 11.4221 11.4720 11.4720 11.7064 11.7064 12.6348 12.6348 12.6718 12.6718 k = 0.3333 0.5774 0.0216 ( 4884 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5958 0.5958 0.6075 0.6075 4.7026 4.7026 4.7652 4.7652 4.9127 4.9127 4.9512 4.9512 5.4262 5.4262 5.4680 5.4680 6.9633 6.9633 7.0314 7.0314 7.3289 7.3289 7.3899 7.3899 7.8745 7.8745 8.0072 8.0072 10.1396 10.1396 11.4235 11.4235 11.4742 11.4742 11.6643 11.6643 12.6239 12.6239 12.6593 12.6593 k = 0.3333 0.5774 0.0324 ( 4881 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5961 0.5961 0.6073 0.6073 4.7038 4.7038 4.7640 4.7640 4.9128 4.9128 4.9512 4.9512 5.4262 5.4262 5.4680 5.4680 6.9617 6.9617 7.0295 7.0295 7.3305 7.3305 7.3919 7.3919 7.8763 7.8763 8.0039 8.0039 10.1584 10.1584 11.4250 11.4250 11.4779 11.4779 11.6022 11.6022 12.6062 12.6062 12.6399 12.6399 k = 0.3333 0.5774 0.0431 ( 4902 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5963 0.5963 0.6070 0.6070 4.7053 4.7053 4.7624 4.7624 4.9129 4.9129 4.9513 4.9513 5.4262 5.4262 5.4681 5.4681 6.9597 6.9597 7.0271 7.0271 7.3325 7.3325 7.3944 7.3944 7.8788 7.8788 7.9994 7.9994 10.1845 10.1845 11.4241 11.4241 11.4828 11.4828 11.5297 11.5297 12.5836 12.5836 12.6155 12.6155 k = 0.3333 0.5774 0.0539 ( 4908 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5967 0.5967 0.6066 0.6066 4.7072 4.7072 4.7604 4.7604 4.9130 4.9130 4.9514 4.9514 5.4262 5.4262 5.4682 5.4682 6.9574 6.9574 7.0242 7.0242 7.3350 7.3350 7.3973 7.3973 7.8820 7.8820 7.9938 7.9938 10.2177 10.2177 11.4021 11.4021 11.4705 11.4705 11.4888 11.4888 12.5578 12.5578 12.5879 12.5879 k = 0.3333 0.5774 0.0647 ( 4890 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5972 0.5972 0.6062 0.6062 4.7095 4.7095 4.7580 4.7580 4.9132 4.9132 4.9515 4.9515 5.4262 5.4262 5.4683 5.4683 6.9548 6.9548 7.0211 7.0211 7.3376 7.3376 7.4005 7.4005 7.8859 7.8859 7.9874 7.9874 10.2577 10.2577 11.3295 11.3295 11.4577 11.4577 11.4954 11.4954 12.5307 12.5307 12.5589 12.5589 k = 0.3333 0.5774 0.0755 ( 4890 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5977 0.5977 0.6057 0.6057 4.7122 4.7122 4.7553 4.7553 4.9133 4.9133 4.9516 4.9516 5.4262 5.4262 5.4684 5.4684 6.9522 6.9522 7.0180 7.0180 7.3403 7.3403 7.4037 7.4037 7.8904 7.8904 7.9802 7.9802 10.3043 10.3043 11.2399 11.2399 11.4600 11.4600 11.5025 11.5025 12.5038 12.5038 12.5304 12.5304 k = 0.3333 0.5774 0.0863 ( 4890 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5982 0.5982 0.6051 0.6051 4.7151 4.7151 4.7522 4.7522 4.9135 4.9135 4.9517 4.9517 5.4262 5.4262 5.4685 5.4685 6.9498 6.9498 7.0150 7.0150 7.3429 7.3429 7.4068 7.4068 7.8956 7.8956 7.9725 7.9725 10.3570 10.3570 11.1471 11.1471 11.4649 11.4649 11.5096 11.5096 12.4785 12.4785 12.5036 12.5036 k = 0.3333 0.5774 0.0971 ( 4890 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5988 0.5988 0.6045 0.6045 4.7183 4.7183 4.7490 4.7490 4.9136 4.9136 4.9517 4.9517 5.4262 5.4262 5.4686 5.4686 6.9475 6.9475 7.0123 7.0123 7.3452 7.3452 7.4095 7.4095 7.9014 7.9014 7.9645 7.9645 10.4156 10.4156 11.0545 11.0545 11.4702 11.4702 11.5163 11.5163 12.4561 12.4561 12.4799 12.4799 k = 0.3333 0.5774 0.1079 ( 4890 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.5994 0.5994 0.6039 0.6039 4.7216 4.7216 4.7456 4.7456 4.9137 4.9137 4.9518 4.9518 5.4262 5.4262 5.4687 5.4687 6.9457 6.9457 7.0101 7.0101 7.3471 7.3471 7.4118 7.4118 7.9076 7.9076 7.9563 7.9563 10.4797 10.4797 10.9633 10.9633 11.4750 11.4750 11.5220 11.5220 12.4376 12.4376 12.4602 12.4602 k = 0.3333 0.5774 0.1186 ( 4896 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.6001 0.6001 0.6033 0.6033 4.7250 4.7250 4.7421 4.7421 4.9138 4.9138 4.9519 4.9519 5.4262 5.4262 5.4688 5.4688 6.9443 6.9443 7.0084 7.0084 7.3486 7.3486 7.4136 7.4136 7.9142 7.9142 7.9482 7.9482 10.5487 10.5487 10.8746 10.8746 11.4789 11.4789 11.5265 11.5265 12.4238 12.4238 12.4456 12.4456 k = 0.3333 0.5774 0.1294 ( 4896 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.6006 0.6006 0.6027 0.6027 4.7281 4.7281 4.7390 4.7390 4.9138 4.9138 4.9519 4.9519 5.4262 5.4262 5.4688 5.4688 6.9434 6.9434 7.0074 7.0074 7.3495 7.3495 7.4146 7.4146 7.9208 7.9208 7.9408 7.9408 10.6213 10.6213 10.7901 10.7901 11.4813 11.4813 11.5294 11.5294 12.4152 12.4152 12.4365 12.4365 k = 0.3333 0.5774 0.1402 ( 4902 PWs) bands (ev): -2.9593 -2.9593 -2.9431 -2.9431 0.6009 0.6009 0.6024 0.6024 4.7297 4.7297 4.7374 4.7374 4.9139 4.9139 4.9519 4.9519 5.4262 5.4262 5.4688 5.4688 6.9431 6.9431 7.0070 7.0070 7.3498 7.3498 7.4150 7.4150 7.9246 7.9246 7.9366 7.9366 10.6793 10.6793 10.7281 10.7281 11.4822 11.4822 11.5303 11.5303 12.4123 12.4123 12.4334 12.4334 Writing output data file Zr2CS.save init_run : 0.24s CPU 0.43s WALL ( 1 calls) electrons : 222.37s CPU 226.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 222.37s CPU 226.68s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 342 calls) cegterg : 202.83s CPU 205.64s WALL ( 819 calls) Called by sum_band: Called by *egterg: h_psi : 109.89s CPU 111.57s WALL ( 13976 calls) s_psi : 8.20s CPU 8.18s WALL ( 13976 calls) g_psi : 0.35s CPU 0.35s WALL ( 12815 calls) cdiaghg : 75.34s CPU 76.47s WALL ( 13157 calls) cegterg:over : 8.41s CPU 8.64s WALL ( 12815 calls) cegterg:upda : 8.37s CPU 8.36s WALL ( 12815 calls) cegterg:last : 3.94s CPU 3.98s WALL ( 2029 calls) cdiaghg:chol : 4.43s CPU 4.34s WALL ( 13157 calls) cdiaghg:inve : 2.56s CPU 2.59s WALL ( 13157 calls) cdiaghg:para : 4.18s CPU 4.36s WALL ( 26314 calls) Called by h_psi: h_psi:vloc : 91.28s CPU 92.63s WALL ( 13976 calls) h_psi:vnl : 18.34s CPU 18.59s WALL ( 13976 calls) add_vuspsi : 8.96s CPU 8.83s WALL ( 13976 calls) General routines calbec : 9.34s CPU 9.73s WALL ( 13976 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 84.66s CPU 86.10s WALL ( 1141168 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.20s CPU 0.29s WALL ( 684 calls) Parallel routines fft_scatter : 31.04s CPU 32.14s WALL ( 1141191 calls) PWSCF : 3m57.65s CPU 4m15.10s WALL This run was terminated on: 17:33:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=