Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18:21 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: ./ZnI2.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 22 6 1480 774 124 Max 35 23 7 1483 795 129 Sum 1237 805 241 53345 28229 4553 bravais-lattice index = 14 lattice parameter (alat) = 8.0313 a.u. unit-cell volume = 690.3713 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.031335 celldm(2)= 1.000000 celldm(3)= 1.538824 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.538824 ) 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 0.649847 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0116279 0.0067134 -0.0000000), wk = 0.0031250 k( 3) = ( 0.0232558 0.0134267 -0.0000000), wk = 0.0031250 k( 4) = ( 0.0348837 0.0201401 -0.0000000), wk = 0.0031250 k( 5) = ( 0.0465116 0.0268535 -0.0000000), wk = 0.0031250 k( 6) = ( 0.0581395 0.0335669 -0.0000000), wk = 0.0031250 k( 7) = ( 0.0697674 0.0402803 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0813954 0.0469936 -0.0000000), wk = 0.0031250 k( 9) = ( 0.0930233 0.0537070 -0.0000000), wk = 0.0031250 k( 10) = ( 0.1046512 0.0604204 -0.0000000), wk = 0.0031250 k( 11) = ( 0.1162791 0.0671338 -0.0000000), wk = 0.0031250 k( 12) = ( 0.1279070 0.0738471 -0.0000000), wk = 0.0031250 k( 13) = ( 0.1395349 0.0805605 -0.0000000), wk = 0.0031250 k( 14) = ( 0.1511628 0.0872739 -0.0000000), wk = 0.0031250 k( 15) = ( 0.1627907 0.0939873 -0.0000000), wk = 0.0031250 k( 16) = ( 0.1744186 0.1007006 -0.0000000), wk = 0.0031250 k( 17) = ( 0.1860465 0.1074140 -0.0000000), wk = 0.0031250 k( 18) = ( 0.1976744 0.1141274 -0.0000000), wk = 0.0031250 k( 19) = ( 0.2093023 0.1208408 -0.0000000), wk = 0.0031250 k( 20) = ( 0.2209302 0.1275541 -0.0000000), wk = 0.0031250 k( 21) = ( 0.2325581 0.1342675 -0.0000000), wk = 0.0031250 k( 22) = ( 0.2441860 0.1409809 -0.0000000), wk = 0.0031250 k( 23) = ( 0.2558140 0.1476943 -0.0000000), wk = 0.0031250 k( 24) = ( 0.2674419 0.1544076 -0.0000000), wk = 0.0031250 k( 25) = ( 0.2790698 0.1611210 -0.0000000), wk = 0.0031250 k( 26) = ( 0.2906977 0.1678344 -0.0000000), wk = 0.0031250 k( 27) = ( 0.3023256 0.1745478 -0.0000000), wk = 0.0031250 k( 28) = ( 0.3139535 0.1812611 -0.0000000), wk = 0.0031250 k( 29) = ( 0.3255814 0.1879745 -0.0000000), wk = 0.0031250 k( 30) = ( 0.3372093 0.1946879 -0.0000000), wk = 0.0031250 k( 31) = ( 0.3488372 0.2014013 -0.0000000), wk = 0.0031250 k( 32) = ( 0.3604651 0.2081146 -0.0000000), wk = 0.0031250 k( 33) = ( 0.3720930 0.2148280 -0.0000000), wk = 0.0031250 k( 34) = ( 0.3837209 0.2215414 -0.0000000), wk = 0.0031250 k( 35) = ( 0.3953488 0.2282548 -0.0000000), wk = 0.0031250 k( 36) = ( 0.4069767 0.2349681 -0.0000000), wk = 0.0031250 k( 37) = ( 0.4186047 0.2416815 -0.0000000), wk = 0.0031250 k( 38) = ( 0.4302326 0.2483949 -0.0000000), wk = 0.0031250 k( 39) = ( 0.4418605 0.2551083 -0.0000000), wk = 0.0031250 k( 40) = ( 0.4534884 0.2618216 -0.0000000), wk = 0.0031250 k( 41) = ( 0.4651163 0.2685350 -0.0000000), wk = 0.0031250 k( 42) = ( 0.4767442 0.2752484 -0.0000000), wk = 0.0031250 k( 43) = ( 0.4883721 0.2819618 -0.0000000), wk = 0.0031250 k( 44) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031250 k( 45) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031250 k( 46) = ( 0.4933333 0.3002221 -0.0000000), wk = 0.0031250 k( 47) = ( 0.4866667 0.3117692 -0.0000000), wk = 0.0031250 k( 48) = ( 0.4800000 0.3233162 -0.0000000), wk = 0.0031250 k( 49) = ( 0.4733333 0.3348632 -0.0000000), wk = 0.0031250 k( 50) = ( 0.4666667 0.3464102 -0.0000000), wk = 0.0031250 k( 51) = ( 0.4600000 0.3579572 -0.0000000), wk = 0.0031250 k( 52) = ( 0.4533333 0.3695042 -0.0000000), wk = 0.0031250 k( 53) = ( 0.4466667 0.3810512 -0.0000000), wk = 0.0031250 k( 54) = ( 0.4400000 0.3925982 -0.0000000), wk = 0.0031250 k( 55) = ( 0.4333333 0.4041452 -0.0000000), wk = 0.0031250 k( 56) = ( 0.4266667 0.4156922 -0.0000000), wk = 0.0031250 k( 57) = ( 0.4200000 0.4272392 -0.0000000), wk = 0.0031250 k( 58) = ( 0.4133333 0.4387862 -0.0000000), wk = 0.0031250 k( 59) = ( 0.4066667 0.4503332 -0.0000000), wk = 0.0031250 k( 60) = ( 0.4000000 0.4618802 -0.0000000), wk = 0.0031250 k( 61) = ( 0.3933333 0.4734272 -0.0000000), wk = 0.0031250 k( 62) = ( 0.3866667 0.4849742 -0.0000000), wk = 0.0031250 k( 63) = ( 0.3800000 0.4965212 -0.0000000), wk = 0.0031250 k( 64) = ( 0.3733333 0.5080682 -0.0000000), wk = 0.0031250 k( 65) = ( 0.3666667 0.5196152 -0.0000000), wk = 0.0031250 k( 66) = ( 0.3600000 0.5311622 -0.0000000), wk = 0.0031250 k( 67) = ( 0.3533333 0.5427092 -0.0000000), wk = 0.0031250 k( 68) = ( 0.3466667 0.5542563 -0.0000000), wk = 0.0031250 k( 69) = ( 0.3400000 0.5658033 -0.0000000), wk = 0.0031250 k( 70) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031250 k( 71) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031250 k( 72) = ( 0.3266667 0.5658033 -0.0000000), wk = 0.0031250 k( 73) = ( 0.3200000 0.5542563 -0.0000000), wk = 0.0031250 k( 74) = ( 0.3133333 0.5427092 -0.0000000), wk = 0.0031250 k( 75) = ( 0.3066667 0.5311623 -0.0000000), wk = 0.0031250 k( 76) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0031250 k( 77) = ( 0.2933333 0.5080682 -0.0000000), wk = 0.0031250 k( 78) = ( 0.2866667 0.4965212 -0.0000000), wk = 0.0031250 k( 79) = ( 0.2800000 0.4849742 -0.0000000), wk = 0.0031250 k( 80) = ( 0.2733333 0.4734272 -0.0000000), wk = 0.0031250 k( 81) = ( 0.2666667 0.4618802 -0.0000000), wk = 0.0031250 k( 82) = ( 0.2600000 0.4503332 -0.0000000), wk = 0.0031250 k( 83) = ( 0.2533333 0.4387862 -0.0000000), wk = 0.0031250 k( 84) = ( 0.2466667 0.4272392 -0.0000000), wk = 0.0031250 k( 85) = ( 0.2400000 0.4156922 -0.0000000), wk = 0.0031250 k( 86) = ( 0.2333333 0.4041452 -0.0000000), wk = 0.0031250 k( 87) = ( 0.2266667 0.3925982 -0.0000000), wk = 0.0031250 k( 88) = ( 0.2200000 0.3810512 -0.0000000), wk = 0.0031250 k( 89) = ( 0.2133333 0.3695042 -0.0000000), wk = 0.0031250 k( 90) = ( 0.2066667 0.3579572 -0.0000000), wk = 0.0031250 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0031250 k( 92) = ( 0.1933333 0.3348632 -0.0000000), wk = 0.0031250 k( 93) = ( 0.1866667 0.3233162 -0.0000000), wk = 0.0031250 k( 94) = ( 0.1800000 0.3117691 -0.0000000), wk = 0.0031250 k( 95) = ( 0.1733333 0.3002221 -0.0000000), wk = 0.0031250 k( 96) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0031250 k( 97) = ( 0.1600000 0.2771281 -0.0000000), wk = 0.0031250 k( 98) = ( 0.1533333 0.2655811 -0.0000000), wk = 0.0031250 k( 99) = ( 0.1466667 0.2540341 -0.0000000), wk = 0.0031250 k( 100) = ( 0.1400000 0.2424871 -0.0000000), wk = 0.0031250 k( 101) = ( 0.1333333 0.2309401 -0.0000000), wk = 0.0031250 k( 102) = ( 0.1266667 0.2193931 -0.0000000), wk = 0.0031250 k( 103) = ( 0.1200000 0.2078461 -0.0000000), wk = 0.0031250 k( 104) = ( 0.1133333 0.1962991 -0.0000000), wk = 0.0031250 k( 105) = ( 0.1066667 0.1847521 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0031250 k( 107) = ( 0.0933333 0.1616581 -0.0000000), wk = 0.0031250 k( 108) = ( 0.0866667 0.1501111 -0.0000000), wk = 0.0031250 k( 109) = ( 0.0800000 0.1385641 -0.0000000), wk = 0.0031250 k( 110) = ( 0.0733333 0.1270171 -0.0000000), wk = 0.0031250 k( 111) = ( 0.0666667 0.1154701 -0.0000000), wk = 0.0031250 k( 112) = ( 0.0600000 0.1039230 -0.0000000), wk = 0.0031250 k( 113) = ( 0.0533333 0.0923760 -0.0000000), wk = 0.0031250 k( 114) = ( 0.0466667 0.0808290 -0.0000000), wk = 0.0031250 k( 115) = ( 0.0400000 0.0692820 -0.0000000), wk = 0.0031250 k( 116) = ( 0.0333333 0.0577350 -0.0000000), wk = 0.0031250 k( 117) = ( 0.0266667 0.0461880 -0.0000000), wk = 0.0031250 k( 118) = ( 0.0200000 0.0346410 -0.0000000), wk = 0.0031250 k( 119) = ( 0.0133333 0.0230940 -0.0000000), wk = 0.0031250 k( 120) = ( 0.0066667 0.0115470 -0.0000000), wk = 0.0031250 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 123) = ( 0.0000000 0.0000000 0.0129969), wk = 0.0031250 k( 124) = ( 0.0000000 0.0000000 0.0259939), wk = 0.0031250 k( 125) = ( 0.0000000 0.0000000 0.0389908), wk = 0.0031250 k( 126) = ( 0.0000000 0.0000000 0.0519878), wk = 0.0031250 k( 127) = ( 0.0000000 0.0000000 0.0649847), wk = 0.0031250 k( 128) = ( 0.0000000 0.0000000 0.0779817), wk = 0.0031250 k( 129) = ( 0.0000000 0.0000000 0.0909786), wk = 0.0031250 k( 130) = ( 0.0000000 0.0000000 0.1039755), wk = 0.0031250 k( 131) = ( 0.0000000 0.0000000 0.1169725), wk = 0.0031250 k( 132) = ( 0.0000000 0.0000000 0.1299694), wk = 0.0031250 k( 133) = ( 0.0000000 0.0000000 0.1429664), wk = 0.0031250 k( 134) = ( 0.0000000 0.0000000 0.1559633), wk = 0.0031250 k( 135) = ( 0.0000000 0.0000000 0.1689602), wk = 0.0031250 k( 136) = ( 0.0000000 0.0000000 0.1819572), wk = 0.0031250 k( 137) = ( 0.0000000 0.0000000 0.1949541), wk = 0.0031250 k( 138) = ( 0.0000000 0.0000000 0.2079511), wk = 0.0031250 k( 139) = ( 0.0000000 0.0000000 0.2209480), wk = 0.0031250 k( 140) = ( 0.0000000 0.0000000 0.2339450), wk = 0.0031250 k( 141) = ( 0.0000000 0.0000000 0.2469419), wk = 0.0031250 k( 142) = ( 0.0000000 0.0000000 0.2599388), wk = 0.0031250 k( 143) = ( 0.0000000 0.0000000 0.2729358), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.2859327), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.2989297), wk = 0.0031250 k( 146) = ( 0.0000000 0.0000000 0.3119266), wk = 0.0031250 k( 147) = ( 0.0000000 0.0000000 0.3249235), wk = 0.0031250 k( 148) = ( 0.0000000 0.0000000 0.3249235), wk = 0.0031250 k( 149) = ( 0.0116279 0.0067134 0.3249235), wk = 0.0031250 k( 150) = ( 0.0232558 0.0134267 0.3249235), wk = 0.0031250 k( 151) = ( 0.0348837 0.0201401 0.3249235), wk = 0.0031250 k( 152) = ( 0.0465116 0.0268535 0.3249235), wk = 0.0031250 k( 153) = ( 0.0581395 0.0335669 0.3249235), wk = 0.0031250 k( 154) = ( 0.0697674 0.0402803 0.3249235), wk = 0.0031250 k( 155) = ( 0.0813954 0.0469936 0.3249235), wk = 0.0031250 k( 156) = ( 0.0930233 0.0537070 0.3249235), wk = 0.0031250 k( 157) = ( 0.1046512 0.0604204 0.3249235), wk = 0.0031250 k( 158) = ( 0.1162791 0.0671338 0.3249235), wk = 0.0031250 k( 159) = ( 0.1279070 0.0738471 0.3249235), wk = 0.0031250 k( 160) = ( 0.1395349 0.0805605 0.3249235), wk = 0.0031250 k( 161) = ( 0.1511628 0.0872739 0.3249235), wk = 0.0031250 k( 162) = ( 0.1627907 0.0939873 0.3249235), wk = 0.0031250 k( 163) = ( 0.1744186 0.1007006 0.3249235), wk = 0.0031250 k( 164) = ( 0.1860465 0.1074140 0.3249235), wk = 0.0031250 k( 165) = ( 0.1976744 0.1141274 0.3249235), wk = 0.0031250 k( 166) = ( 0.2093023 0.1208408 0.3249235), wk = 0.0031250 k( 167) = ( 0.2209302 0.1275541 0.3249235), wk = 0.0031250 k( 168) = ( 0.2325581 0.1342675 0.3249235), wk = 0.0031250 k( 169) = ( 0.2441860 0.1409809 0.3249235), wk = 0.0031250 k( 170) = ( 0.2558140 0.1476943 0.3249235), wk = 0.0031250 k( 171) = ( 0.2674419 0.1544076 0.3249235), wk = 0.0031250 k( 172) = ( 0.2790698 0.1611210 0.3249235), wk = 0.0031250 k( 173) = ( 0.2906977 0.1678344 0.3249235), wk = 0.0031250 k( 174) = ( 0.3023256 0.1745478 0.3249235), wk = 0.0031250 k( 175) = ( 0.3139535 0.1812611 0.3249235), wk = 0.0031250 k( 176) = ( 0.3255814 0.1879745 0.3249235), wk = 0.0031250 k( 177) = ( 0.3372093 0.1946879 0.3249235), wk = 0.0031250 k( 178) = ( 0.3488372 0.2014013 0.3249235), wk = 0.0031250 k( 179) = ( 0.3604651 0.2081146 0.3249235), wk = 0.0031250 k( 180) = ( 0.3720930 0.2148280 0.3249235), wk = 0.0031250 k( 181) = ( 0.3837209 0.2215414 0.3249235), wk = 0.0031250 k( 182) = ( 0.3953488 0.2282548 0.3249235), wk = 0.0031250 k( 183) = ( 0.4069767 0.2349681 0.3249235), wk = 0.0031250 k( 184) = ( 0.4186047 0.2416815 0.3249235), wk = 0.0031250 k( 185) = ( 0.4302326 0.2483949 0.3249235), wk = 0.0031250 k( 186) = ( 0.4418605 0.2551083 0.3249235), wk = 0.0031250 k( 187) = ( 0.4534884 0.2618216 0.3249235), wk = 0.0031250 k( 188) = ( 0.4651163 0.2685350 0.3249235), wk = 0.0031250 k( 189) = ( 0.4767442 0.2752484 0.3249235), wk = 0.0031250 k( 190) = ( 0.4883721 0.2819618 0.3249235), wk = 0.0031250 k( 191) = ( 0.5000000 0.2886751 0.3249235), wk = 0.0031250 k( 192) = ( 0.5000000 0.2886751 0.3249235), wk = 0.0031250 k( 193) = ( 0.4933333 0.3002221 0.3249235), wk = 0.0031250 k( 194) = ( 0.4866667 0.3117692 0.3249235), wk = 0.0031250 k( 195) = ( 0.4800000 0.3233162 0.3249235), wk = 0.0031250 k( 196) = ( 0.4733333 0.3348632 0.3249235), wk = 0.0031250 k( 197) = ( 0.4666667 0.3464102 0.3249235), wk = 0.0031250 k( 198) = ( 0.4600000 0.3579572 0.3249235), wk = 0.0031250 k( 199) = ( 0.4533333 0.3695042 0.3249235), wk = 0.0031250 k( 200) = ( 0.4466667 0.3810512 0.3249235), wk = 0.0031250 k( 201) = ( 0.4400000 0.3925982 0.3249235), wk = 0.0031250 k( 202) = ( 0.4333333 0.4041452 0.3249235), wk = 0.0031250 k( 203) = ( 0.4266667 0.4156922 0.3249235), wk = 0.0031250 k( 204) = ( 0.4200000 0.4272392 0.3249235), wk = 0.0031250 k( 205) = ( 0.4133333 0.4387862 0.3249235), wk = 0.0031250 k( 206) = ( 0.4066667 0.4503332 0.3249235), wk = 0.0031250 k( 207) = ( 0.4000000 0.4618802 0.3249235), wk = 0.0031250 k( 208) = ( 0.3933333 0.4734272 0.3249235), wk = 0.0031250 k( 209) = ( 0.3866667 0.4849742 0.3249235), wk = 0.0031250 k( 210) = ( 0.3800000 0.4965212 0.3249235), wk = 0.0031250 k( 211) = ( 0.3733333 0.5080682 0.3249235), wk = 0.0031250 k( 212) = ( 0.3666667 0.5196152 0.3249235), wk = 0.0031250 k( 213) = ( 0.3600000 0.5311622 0.3249235), wk = 0.0031250 k( 214) = ( 0.3533333 0.5427092 0.3249235), wk = 0.0031250 k( 215) = ( 0.3466667 0.5542563 0.3249235), wk = 0.0031250 k( 216) = ( 0.3400000 0.5658033 0.3249235), wk = 0.0031250 k( 217) = ( 0.3333333 0.5773503 0.3249235), wk = 0.0031250 k( 218) = ( 0.3333333 0.5773503 0.3249235), wk = 0.0031250 k( 219) = ( 0.3266667 0.5658033 0.3249235), wk = 0.0031250 k( 220) = ( 0.3200000 0.5542563 0.3249235), wk = 0.0031250 k( 221) = ( 0.3133333 0.5427092 0.3249235), wk = 0.0031250 k( 222) = ( 0.3066667 0.5311623 0.3249235), wk = 0.0031250 k( 223) = ( 0.3000000 0.5196152 0.3249235), wk = 0.0031250 k( 224) = ( 0.2933333 0.5080682 0.3249235), wk = 0.0031250 k( 225) = ( 0.2866667 0.4965212 0.3249235), wk = 0.0031250 k( 226) = ( 0.2800000 0.4849742 0.3249235), wk = 0.0031250 k( 227) = ( 0.2733333 0.4734272 0.3249235), wk = 0.0031250 k( 228) = ( 0.2666667 0.4618802 0.3249235), wk = 0.0031250 k( 229) = ( 0.2600000 0.4503332 0.3249235), wk = 0.0031250 k( 230) = ( 0.2533333 0.4387862 0.3249235), wk = 0.0031250 k( 231) = ( 0.2466667 0.4272392 0.3249235), wk = 0.0031250 k( 232) = ( 0.2400000 0.4156922 0.3249235), wk = 0.0031250 k( 233) = ( 0.2333333 0.4041452 0.3249235), wk = 0.0031250 k( 234) = ( 0.2266667 0.3925982 0.3249235), wk = 0.0031250 k( 235) = ( 0.2200000 0.3810512 0.3249235), wk = 0.0031250 k( 236) = ( 0.2133333 0.3695042 0.3249235), wk = 0.0031250 k( 237) = ( 0.2066667 0.3579572 0.3249235), wk = 0.0031250 k( 238) = ( 0.2000000 0.3464102 0.3249235), wk = 0.0031250 k( 239) = ( 0.1933333 0.3348632 0.3249235), wk = 0.0031250 k( 240) = ( 0.1866667 0.3233162 0.3249235), wk = 0.0031250 k( 241) = ( 0.1800000 0.3117691 0.3249235), wk = 0.0031250 k( 242) = ( 0.1733333 0.3002221 0.3249235), wk = 0.0031250 k( 243) = ( 0.1666667 0.2886751 0.3249235), wk = 0.0031250 k( 244) = ( 0.1600000 0.2771281 0.3249235), wk = 0.0031250 k( 245) = ( 0.1533333 0.2655811 0.3249235), wk = 0.0031250 k( 246) = ( 0.1466667 0.2540341 0.3249235), wk = 0.0031250 k( 247) = ( 0.1400000 0.2424871 0.3249235), wk = 0.0031250 k( 248) = ( 0.1333333 0.2309401 0.3249235), wk = 0.0031250 k( 249) = ( 0.1266667 0.2193931 0.3249235), wk = 0.0031250 k( 250) = ( 0.1200000 0.2078461 0.3249235), wk = 0.0031250 k( 251) = ( 0.1133333 0.1962991 0.3249235), wk = 0.0031250 k( 252) = ( 0.1066667 0.1847521 0.3249235), wk = 0.0031250 k( 253) = ( 0.1000000 0.1732051 0.3249235), wk = 0.0031250 k( 254) = ( 0.0933333 0.1616581 0.3249235), wk = 0.0031250 k( 255) = ( 0.0866667 0.1501111 0.3249235), wk = 0.0031250 k( 256) = ( 0.0800000 0.1385641 0.3249235), wk = 0.0031250 k( 257) = ( 0.0733333 0.1270171 0.3249235), wk = 0.0031250 k( 258) = ( 0.0666667 0.1154701 0.3249235), wk = 0.0031250 k( 259) = ( 0.0600000 0.1039230 0.3249235), wk = 0.0031250 k( 260) = ( 0.0533333 0.0923760 0.3249235), wk = 0.0031250 k( 261) = ( 0.0466667 0.0808290 0.3249235), wk = 0.0031250 k( 262) = ( 0.0400000 0.0692820 0.3249235), wk = 0.0031250 k( 263) = ( 0.0333333 0.0577350 0.3249235), wk = 0.0031250 k( 264) = ( 0.0266667 0.0461880 0.3249235), wk = 0.0031250 k( 265) = ( 0.0200000 0.0346410 0.3249235), wk = 0.0031250 k( 266) = ( 0.0133333 0.0230940 0.3249235), wk = 0.0031250 k( 267) = ( 0.0066667 0.0115470 0.3249235), wk = 0.0031250 k( 268) = ( 0.0000000 0.0000000 0.3249235), wk = 0.0031250 k( 269) = ( 0.5000000 0.2886751 0.3249235), wk = 0.0031250 k( 270) = ( 0.5000000 0.2886751 0.3119266), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2989297), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2859327), wk = 0.0031250 k( 273) = ( 0.5000000 0.2886751 0.2729358), wk = 0.0031250 k( 274) = ( 0.5000000 0.2886751 0.2599388), wk = 0.0031250 k( 275) = ( 0.5000000 0.2886751 0.2469419), wk = 0.0031250 k( 276) = ( 0.5000000 0.2886751 0.2339450), wk = 0.0031250 k( 277) = ( 0.5000000 0.2886751 0.2209480), wk = 0.0031250 k( 278) = ( 0.5000000 0.2886751 0.2079511), wk = 0.0031250 k( 279) = ( 0.5000000 0.2886751 0.1949541), wk = 0.0031250 k( 280) = ( 0.5000000 0.2886751 0.1819572), wk = 0.0031250 k( 281) = ( 0.5000000 0.2886751 0.1689602), wk = 0.0031250 k( 282) = ( 0.5000000 0.2886751 0.1559633), wk = 0.0031250 k( 283) = ( 0.5000000 0.2886751 0.1429664), wk = 0.0031250 k( 284) = ( 0.5000000 0.2886751 0.1299694), wk = 0.0031250 k( 285) = ( 0.5000000 0.2886751 0.1169725), wk = 0.0031250 k( 286) = ( 0.5000000 0.2886751 0.1039755), wk = 0.0031250 k( 287) = ( 0.5000000 0.2886751 0.0909786), wk = 0.0031250 k( 288) = ( 0.5000000 0.2886751 0.0779817), wk = 0.0031250 k( 289) = ( 0.5000000 0.2886751 0.0649847), wk = 0.0031250 k( 290) = ( 0.5000000 0.2886751 0.0519878), wk = 0.0031250 k( 291) = ( 0.5000000 0.2886751 0.0389908), wk = 0.0031250 k( 292) = ( 0.5000000 0.2886751 0.0259939), wk = 0.0031250 k( 293) = ( 0.5000000 0.2886751 0.0129969), wk = 0.0031250 k( 294) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0031250 k( 295) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0031250 k( 296) = ( 0.3333333 0.5773503 0.0129969), wk = 0.0031250 k( 297) = ( 0.3333333 0.5773503 0.0259939), wk = 0.0031250 k( 298) = ( 0.3333333 0.5773503 0.0389908), wk = 0.0031250 k( 299) = ( 0.3333333 0.5773503 0.0519878), wk = 0.0031250 k( 300) = ( 0.3333333 0.5773503 0.0649847), wk = 0.0031250 k( 301) = ( 0.3333333 0.5773503 0.0779817), wk = 0.0031250 k( 302) = ( 0.3333333 0.5773503 0.0909786), wk = 0.0031250 k( 303) = ( 0.3333333 0.5773503 0.1039755), wk = 0.0031250 k( 304) = ( 0.3333333 0.5773503 0.1169725), wk = 0.0031250 k( 305) = ( 0.3333333 0.5773503 0.1299694), wk = 0.0031250 k( 306) = ( 0.3333333 0.5773503 0.1429664), wk = 0.0031250 k( 307) = ( 0.3333333 0.5773503 0.1559633), wk = 0.0031250 k( 308) = ( 0.3333333 0.5773503 0.1689602), wk = 0.0031250 k( 309) = ( 0.3333333 0.5773503 0.1819572), wk = 0.0031250 k( 310) = ( 0.3333333 0.5773503 0.1949541), wk = 0.0031250 k( 311) = ( 0.3333333 0.5773503 0.2079511), wk = 0.0031250 k( 312) = ( 0.3333333 0.5773503 0.2209480), wk = 0.0031250 k( 313) = ( 0.3333333 0.5773503 0.2339450), wk = 0.0031250 k( 314) = ( 0.3333333 0.5773503 0.2469419), wk = 0.0031250 k( 315) = ( 0.3333333 0.5773503 0.2599388), wk = 0.0031250 k( 316) = ( 0.3333333 0.5773503 0.2729358), wk = 0.0031250 k( 317) = ( 0.3333333 0.5773503 0.2859327), wk = 0.0031250 k( 318) = ( 0.3333333 0.5773503 0.2989297), wk = 0.0031250 k( 319) = ( 0.3333333 0.5773503 0.3119266), wk = 0.0031250 k( 320) = ( 0.3333333 0.5773503 0.3249235), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0116279 -0.0000000 0.0000000), wk = 0.0031250 k( 3) = ( 0.0232558 -0.0000000 0.0000000), wk = 0.0031250 k( 4) = ( 0.0348837 -0.0000000 -0.0000000), wk = 0.0031250 k( 5) = ( 0.0465116 -0.0000000 0.0000000), wk = 0.0031250 k( 6) = ( 0.0581395 -0.0000000 0.0000000), wk = 0.0031250 k( 7) = ( 0.0697674 -0.0000000 -0.0000000), wk = 0.0031250 k( 8) = ( 0.0813954 -0.0000000 0.0000000), wk = 0.0031250 k( 9) = ( 0.0930233 -0.0000000 0.0000000), wk = 0.0031250 k( 10) = ( 0.1046512 -0.0000000 0.0000000), wk = 0.0031250 k( 11) = ( 0.1162791 -0.0000000 0.0000000), wk = 0.0031250 k( 12) = ( 0.1279070 -0.0000000 -0.0000000), wk = 0.0031250 k( 13) = ( 0.1395349 -0.0000000 -0.0000000), wk = 0.0031250 k( 14) = ( 0.1511628 -0.0000000 -0.0000000), wk = 0.0031250 k( 15) = ( 0.1627907 -0.0000000 0.0000000), wk = 0.0031250 k( 16) = ( 0.1744186 -0.0000000 -0.0000000), wk = 0.0031250 k( 17) = ( 0.1860465 -0.0000000 -0.0000000), wk = 0.0031250 k( 18) = ( 0.1976744 -0.0000000 0.0000000), wk = 0.0031250 k( 19) = ( 0.2093023 -0.0000000 0.0000000), wk = 0.0031250 k( 20) = ( 0.2209302 -0.0000000 0.0000000), wk = 0.0031250 k( 21) = ( 0.2325581 -0.0000000 0.0000000), wk = 0.0031250 k( 22) = ( 0.2441860 -0.0000000 -0.0000000), wk = 0.0031250 k( 23) = ( 0.2558140 -0.0000000 0.0000000), wk = 0.0031250 k( 24) = ( 0.2674419 -0.0000000 0.0000000), wk = 0.0031250 k( 25) = ( 0.2790698 -0.0000000 -0.0000000), wk = 0.0031250 k( 26) = ( 0.2906977 -0.0000000 0.0000000), wk = 0.0031250 k( 27) = ( 0.3023256 -0.0000000 -0.0000000), wk = 0.0031250 k( 28) = ( 0.3139535 -0.0000000 -0.0000000), wk = 0.0031250 k( 29) = ( 0.3255814 -0.0000000 0.0000000), wk = 0.0031250 k( 30) = ( 0.3372093 -0.0000000 -0.0000000), wk = 0.0031250 k( 31) = ( 0.3488372 -0.0000000 -0.0000000), wk = 0.0031250 k( 32) = ( 0.3604651 -0.0000000 -0.0000000), wk = 0.0031250 k( 33) = ( 0.3720930 -0.0000000 -0.0000000), wk = 0.0031250 k( 34) = ( 0.3837209 -0.0000000 0.0000000), wk = 0.0031250 k( 35) = ( 0.3953488 -0.0000000 0.0000000), wk = 0.0031250 k( 36) = ( 0.4069767 -0.0000000 0.0000000), wk = 0.0031250 k( 37) = ( 0.4186047 -0.0000000 -0.0000000), wk = 0.0031250 k( 38) = ( 0.4302326 -0.0000000 -0.0000000), wk = 0.0031250 k( 39) = ( 0.4418605 -0.0000000 0.0000000), wk = 0.0031250 k( 40) = ( 0.4534884 -0.0000000 0.0000000), wk = 0.0031250 k( 41) = ( 0.4651163 -0.0000000 0.0000000), wk = 0.0031250 k( 42) = ( 0.4767442 -0.0000000 0.0000000), wk = 0.0031250 k( 43) = ( 0.4883721 -0.0000000 0.0000000), wk = 0.0031250 k( 44) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 45) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 46) = ( 0.4933333 0.0133333 0.0000000), wk = 0.0031250 k( 47) = ( 0.4866667 0.0266667 -0.0000000), wk = 0.0031250 k( 48) = ( 0.4800000 0.0400000 -0.0000000), wk = 0.0031250 k( 49) = ( 0.4733333 0.0533333 0.0000000), wk = 0.0031250 k( 50) = ( 0.4666667 0.0666667 -0.0000000), wk = 0.0031250 k( 51) = ( 0.4600000 0.0800000 0.0000000), wk = 0.0031250 k( 52) = ( 0.4533333 0.0933333 0.0000000), wk = 0.0031250 k( 53) = ( 0.4466667 0.1066667 0.0000000), wk = 0.0031250 k( 54) = ( 0.4400000 0.1200000 0.0000000), wk = 0.0031250 k( 55) = ( 0.4333333 0.1333333 0.0000000), wk = 0.0031250 k( 56) = ( 0.4266667 0.1466667 0.0000000), wk = 0.0031250 k( 57) = ( 0.4200000 0.1600000 0.0000000), wk = 0.0031250 k( 58) = ( 0.4133333 0.1733333 -0.0000000), wk = 0.0031250 k( 59) = ( 0.4066667 0.1866667 0.0000000), wk = 0.0031250 k( 60) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0031250 k( 61) = ( 0.3933333 0.2133333 0.0000000), wk = 0.0031250 k( 62) = ( 0.3866667 0.2266667 -0.0000000), wk = 0.0031250 k( 63) = ( 0.3800000 0.2400000 -0.0000000), wk = 0.0031250 k( 64) = ( 0.3733333 0.2533333 0.0000000), wk = 0.0031250 k( 65) = ( 0.3666667 0.2666667 0.0000000), wk = 0.0031250 k( 66) = ( 0.3600000 0.2800000 -0.0000000), wk = 0.0031250 k( 67) = ( 0.3533333 0.2933333 -0.0000000), wk = 0.0031250 k( 68) = ( 0.3466667 0.3066667 0.0000000), wk = 0.0031250 k( 69) = ( 0.3400000 0.3200000 -0.0000000), wk = 0.0031250 k( 70) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031250 k( 71) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031250 k( 72) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0031250 k( 73) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0031250 k( 74) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0031250 k( 75) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0031250 k( 76) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0031250 k( 77) = ( 0.2933333 0.2933333 -0.0000000), wk = 0.0031250 k( 78) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0031250 k( 79) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0031250 k( 80) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0031250 k( 81) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0031250 k( 82) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0031250 k( 83) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0031250 k( 84) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0031250 k( 85) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0031250 k( 86) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0031250 k( 87) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0031250 k( 88) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0031250 k( 89) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0031250 k( 90) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0031250 k( 91) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0031250 k( 92) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0031250 k( 93) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0031250 k( 94) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0031250 k( 95) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0031250 k( 96) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031250 k( 97) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0031250 k( 98) = ( 0.1533333 0.1533333 0.0000000), wk = 0.0031250 k( 99) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0031250 k( 100) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0031250 k( 101) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0031250 k( 102) = ( 0.1266667 0.1266667 0.0000000), wk = 0.0031250 k( 103) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0031250 k( 104) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0031250 k( 105) = ( 0.1066667 0.1066667 -0.0000000), wk = 0.0031250 k( 106) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0031250 k( 107) = ( 0.0933333 0.0933333 0.0000000), wk = 0.0031250 k( 108) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0031250 k( 109) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0031250 k( 110) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0031250 k( 111) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0031250 k( 112) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0031250 k( 113) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0031250 k( 114) = ( 0.0466667 0.0466667 0.0000000), wk = 0.0031250 k( 115) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0031250 k( 116) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0031250 k( 117) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0031250 k( 118) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0031250 k( 119) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0031250 k( 120) = ( 0.0066667 0.0066667 -0.0000000), wk = 0.0031250 k( 121) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 122) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 123) = ( 0.0000000 0.0000000 0.0200000), wk = 0.0031250 k( 124) = ( 0.0000000 0.0000000 0.0400000), wk = 0.0031250 k( 125) = ( 0.0000000 0.0000000 0.0600000), wk = 0.0031250 k( 126) = ( 0.0000000 0.0000000 0.0800000), wk = 0.0031250 k( 127) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0031250 k( 128) = ( 0.0000000 0.0000000 0.1200000), wk = 0.0031250 k( 129) = ( 0.0000000 0.0000000 0.1400000), wk = 0.0031250 k( 130) = ( 0.0000000 0.0000000 0.1600000), wk = 0.0031250 k( 131) = ( 0.0000000 0.0000000 0.1800000), wk = 0.0031250 k( 132) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0031250 k( 133) = ( 0.0000000 0.0000000 0.2200000), wk = 0.0031250 k( 134) = ( 0.0000000 0.0000000 0.2400000), wk = 0.0031250 k( 135) = ( 0.0000000 0.0000000 0.2600000), wk = 0.0031250 k( 136) = ( 0.0000000 0.0000000 0.2800000), wk = 0.0031250 k( 137) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0031250 k( 138) = ( 0.0000000 0.0000000 0.3200000), wk = 0.0031250 k( 139) = ( 0.0000000 0.0000000 0.3400000), wk = 0.0031250 k( 140) = ( 0.0000000 0.0000000 0.3600000), wk = 0.0031250 k( 141) = ( 0.0000000 0.0000000 0.3800000), wk = 0.0031250 k( 142) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0031250 k( 143) = ( 0.0000000 0.0000000 0.4200000), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.4400000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.4600000), wk = 0.0031250 k( 146) = ( 0.0000000 0.0000000 0.4800000), wk = 0.0031250 k( 147) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 149) = ( 0.0116279 -0.0000000 0.5000000), wk = 0.0031250 k( 150) = ( 0.0232558 -0.0000000 0.5000000), wk = 0.0031250 k( 151) = ( 0.0348837 -0.0000000 0.5000000), wk = 0.0031250 k( 152) = ( 0.0465116 -0.0000000 0.5000000), wk = 0.0031250 k( 153) = ( 0.0581395 -0.0000000 0.5000000), wk = 0.0031250 k( 154) = ( 0.0697674 -0.0000000 0.5000000), wk = 0.0031250 k( 155) = ( 0.0813954 -0.0000000 0.5000000), wk = 0.0031250 k( 156) = ( 0.0930233 -0.0000000 0.5000000), wk = 0.0031250 k( 157) = ( 0.1046512 -0.0000000 0.5000000), wk = 0.0031250 k( 158) = ( 0.1162791 -0.0000000 0.5000000), wk = 0.0031250 k( 159) = ( 0.1279070 -0.0000000 0.5000000), wk = 0.0031250 k( 160) = ( 0.1395349 -0.0000000 0.5000000), wk = 0.0031250 k( 161) = ( 0.1511628 -0.0000000 0.5000000), wk = 0.0031250 k( 162) = ( 0.1627907 -0.0000000 0.5000000), wk = 0.0031250 k( 163) = ( 0.1744186 -0.0000000 0.5000000), wk = 0.0031250 k( 164) = ( 0.1860465 -0.0000000 0.5000000), wk = 0.0031250 k( 165) = ( 0.1976744 -0.0000000 0.5000000), wk = 0.0031250 k( 166) = ( 0.2093023 -0.0000000 0.5000000), wk = 0.0031250 k( 167) = ( 0.2209302 -0.0000000 0.5000000), wk = 0.0031250 k( 168) = ( 0.2325581 -0.0000000 0.5000000), wk = 0.0031250 k( 169) = ( 0.2441860 -0.0000000 0.5000000), wk = 0.0031250 k( 170) = ( 0.2558140 -0.0000000 0.5000000), wk = 0.0031250 k( 171) = ( 0.2674419 -0.0000000 0.5000000), wk = 0.0031250 k( 172) = ( 0.2790698 -0.0000000 0.5000000), wk = 0.0031250 k( 173) = ( 0.2906977 -0.0000000 0.5000000), wk = 0.0031250 k( 174) = ( 0.3023256 -0.0000000 0.5000000), wk = 0.0031250 k( 175) = ( 0.3139535 -0.0000000 0.5000000), wk = 0.0031250 k( 176) = ( 0.3255814 -0.0000000 0.5000000), wk = 0.0031250 k( 177) = ( 0.3372093 -0.0000000 0.5000000), wk = 0.0031250 k( 178) = ( 0.3488372 -0.0000000 0.5000000), wk = 0.0031250 k( 179) = ( 0.3604651 -0.0000000 0.5000000), wk = 0.0031250 k( 180) = ( 0.3720930 -0.0000000 0.5000000), wk = 0.0031250 k( 181) = ( 0.3837209 -0.0000000 0.5000000), wk = 0.0031250 k( 182) = ( 0.3953488 -0.0000000 0.5000000), wk = 0.0031250 k( 183) = ( 0.4069767 -0.0000000 0.5000000), wk = 0.0031250 k( 184) = ( 0.4186047 -0.0000000 0.5000000), wk = 0.0031250 k( 185) = ( 0.4302326 -0.0000000 0.5000000), wk = 0.0031250 k( 186) = ( 0.4418605 -0.0000000 0.5000000), wk = 0.0031250 k( 187) = ( 0.4534884 -0.0000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.4651163 -0.0000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.4767442 -0.0000000 0.5000000), wk = 0.0031250 k( 190) = ( 0.4883721 -0.0000000 0.5000000), wk = 0.0031250 k( 191) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031250 k( 192) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031250 k( 193) = ( 0.4933333 0.0133333 0.5000000), wk = 0.0031250 k( 194) = ( 0.4866667 0.0266667 0.5000000), wk = 0.0031250 k( 195) = ( 0.4800000 0.0400000 0.5000000), wk = 0.0031250 k( 196) = ( 0.4733333 0.0533333 0.5000000), wk = 0.0031250 k( 197) = ( 0.4666667 0.0666667 0.5000000), wk = 0.0031250 k( 198) = ( 0.4600000 0.0800000 0.5000000), wk = 0.0031250 k( 199) = ( 0.4533333 0.0933333 0.5000000), wk = 0.0031250 k( 200) = ( 0.4466667 0.1066667 0.5000000), wk = 0.0031250 k( 201) = ( 0.4400000 0.1200000 0.5000000), wk = 0.0031250 k( 202) = ( 0.4333333 0.1333333 0.5000000), wk = 0.0031250 k( 203) = ( 0.4266667 0.1466667 0.5000000), wk = 0.0031250 k( 204) = ( 0.4200000 0.1600000 0.5000000), wk = 0.0031250 k( 205) = ( 0.4133333 0.1733333 0.5000000), wk = 0.0031250 k( 206) = ( 0.4066667 0.1866667 0.5000000), wk = 0.0031250 k( 207) = ( 0.4000000 0.2000000 0.5000000), wk = 0.0031250 k( 208) = ( 0.3933333 0.2133333 0.5000000), wk = 0.0031250 k( 209) = ( 0.3866667 0.2266667 0.5000000), wk = 0.0031250 k( 210) = ( 0.3800000 0.2400000 0.5000000), wk = 0.0031250 k( 211) = ( 0.3733333 0.2533333 0.5000000), wk = 0.0031250 k( 212) = ( 0.3666667 0.2666667 0.5000000), wk = 0.0031250 k( 213) = ( 0.3600000 0.2800000 0.5000000), wk = 0.0031250 k( 214) = ( 0.3533333 0.2933333 0.5000000), wk = 0.0031250 k( 215) = ( 0.3466667 0.3066667 0.5000000), wk = 0.0031250 k( 216) = ( 0.3400000 0.3200000 0.5000000), wk = 0.0031250 k( 217) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031250 k( 218) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031250 k( 219) = ( 0.3266667 0.3266667 0.5000000), wk = 0.0031250 k( 220) = ( 0.3200000 0.3200000 0.5000000), wk = 0.0031250 k( 221) = ( 0.3133333 0.3133333 0.5000000), wk = 0.0031250 k( 222) = ( 0.3066667 0.3066667 0.5000000), wk = 0.0031250 k( 223) = ( 0.3000000 0.3000000 0.5000000), wk = 0.0031250 k( 224) = ( 0.2933333 0.2933333 0.5000000), wk = 0.0031250 k( 225) = ( 0.2866667 0.2866667 0.5000000), wk = 0.0031250 k( 226) = ( 0.2800000 0.2800000 0.5000000), wk = 0.0031250 k( 227) = ( 0.2733333 0.2733333 0.5000000), wk = 0.0031250 k( 228) = ( 0.2666667 0.2666667 0.5000000), wk = 0.0031250 k( 229) = ( 0.2600000 0.2600000 0.5000000), wk = 0.0031250 k( 230) = ( 0.2533333 0.2533333 0.5000000), wk = 0.0031250 k( 231) = ( 0.2466667 0.2466667 0.5000000), wk = 0.0031250 k( 232) = ( 0.2400000 0.2400000 0.5000000), wk = 0.0031250 k( 233) = ( 0.2333333 0.2333333 0.5000000), wk = 0.0031250 k( 234) = ( 0.2266667 0.2266667 0.5000000), wk = 0.0031250 k( 235) = ( 0.2200000 0.2200000 0.5000000), wk = 0.0031250 k( 236) = ( 0.2133333 0.2133333 0.5000000), wk = 0.0031250 k( 237) = ( 0.2066667 0.2066667 0.5000000), wk = 0.0031250 k( 238) = ( 0.2000000 0.2000000 0.5000000), wk = 0.0031250 k( 239) = ( 0.1933333 0.1933333 0.5000000), wk = 0.0031250 k( 240) = ( 0.1866667 0.1866667 0.5000000), wk = 0.0031250 k( 241) = ( 0.1800000 0.1800000 0.5000000), wk = 0.0031250 k( 242) = ( 0.1733333 0.1733333 0.5000000), wk = 0.0031250 k( 243) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031250 k( 244) = ( 0.1600000 0.1600000 0.5000000), wk = 0.0031250 k( 245) = ( 0.1533333 0.1533333 0.5000000), wk = 0.0031250 k( 246) = ( 0.1466667 0.1466667 0.5000000), wk = 0.0031250 k( 247) = ( 0.1400000 0.1400000 0.5000000), wk = 0.0031250 k( 248) = ( 0.1333333 0.1333333 0.5000000), wk = 0.0031250 k( 249) = ( 0.1266667 0.1266667 0.5000000), wk = 0.0031250 k( 250) = ( 0.1200000 0.1200000 0.5000000), wk = 0.0031250 k( 251) = ( 0.1133333 0.1133333 0.5000000), wk = 0.0031250 k( 252) = ( 0.1066667 0.1066667 0.5000000), wk = 0.0031250 k( 253) = ( 0.1000000 0.1000000 0.5000000), wk = 0.0031250 k( 254) = ( 0.0933333 0.0933333 0.5000000), wk = 0.0031250 k( 255) = ( 0.0866667 0.0866667 0.5000000), wk = 0.0031250 k( 256) = ( 0.0800000 0.0800000 0.5000000), wk = 0.0031250 k( 257) = ( 0.0733333 0.0733333 0.5000000), wk = 0.0031250 k( 258) = ( 0.0666667 0.0666667 0.5000000), wk = 0.0031250 k( 259) = ( 0.0600000 0.0600000 0.5000000), wk = 0.0031250 k( 260) = ( 0.0533333 0.0533333 0.5000000), wk = 0.0031250 k( 261) = ( 0.0466667 0.0466667 0.5000000), wk = 0.0031250 k( 262) = ( 0.0400000 0.0400000 0.5000000), wk = 0.0031250 k( 263) = ( 0.0333333 0.0333333 0.5000000), wk = 0.0031250 k( 264) = ( 0.0266667 0.0266667 0.5000000), wk = 0.0031250 k( 265) = ( 0.0200000 0.0200000 0.5000000), wk = 0.0031250 k( 266) = ( 0.0133333 0.0133333 0.5000000), wk = 0.0031250 k( 267) = ( 0.0066667 0.0066667 0.5000000), wk = 0.0031250 k( 268) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031250 k( 269) = ( 0.5000000 -0.0000000 0.5000000), wk = 0.0031250 k( 270) = ( 0.5000000 -0.0000000 0.4800000), wk = 0.0031250 k( 271) = ( 0.5000000 -0.0000000 0.4600000), wk = 0.0031250 k( 272) = ( 0.5000000 -0.0000000 0.4400000), wk = 0.0031250 k( 273) = ( 0.5000000 -0.0000000 0.4200000), wk = 0.0031250 k( 274) = ( 0.5000000 -0.0000000 0.4000000), wk = 0.0031250 k( 275) = ( 0.5000000 -0.0000000 0.3800000), wk = 0.0031250 k( 276) = ( 0.5000000 -0.0000000 0.3600000), wk = 0.0031250 k( 277) = ( 0.5000000 -0.0000000 0.3400000), wk = 0.0031250 k( 278) = ( 0.5000000 -0.0000000 0.3200000), wk = 0.0031250 k( 279) = ( 0.5000000 -0.0000000 0.3000000), wk = 0.0031250 k( 280) = ( 0.5000000 -0.0000000 0.2800000), wk = 0.0031250 k( 281) = ( 0.5000000 -0.0000000 0.2600000), wk = 0.0031250 k( 282) = ( 0.5000000 -0.0000000 0.2400000), wk = 0.0031250 k( 283) = ( 0.5000000 -0.0000000 0.2200000), wk = 0.0031250 k( 284) = ( 0.5000000 -0.0000000 0.2000000), wk = 0.0031250 k( 285) = ( 0.5000000 -0.0000000 0.1800000), wk = 0.0031250 k( 286) = ( 0.5000000 -0.0000000 0.1600000), wk = 0.0031250 k( 287) = ( 0.5000000 -0.0000000 0.1400000), wk = 0.0031250 k( 288) = ( 0.5000000 -0.0000000 0.1200000), wk = 0.0031250 k( 289) = ( 0.5000000 -0.0000000 0.1000000), wk = 0.0031250 k( 290) = ( 0.5000000 -0.0000000 0.0800000), wk = 0.0031250 k( 291) = ( 0.5000000 -0.0000000 0.0600000), wk = 0.0031250 k( 292) = ( 0.5000000 -0.0000000 0.0400000), wk = 0.0031250 k( 293) = ( 0.5000000 -0.0000000 0.0200000), wk = 0.0031250 k( 294) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0031250 k( 295) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031250 k( 296) = ( 0.3333333 0.3333333 0.0200000), wk = 0.0031250 k( 297) = ( 0.3333333 0.3333333 0.0400000), wk = 0.0031250 k( 298) = ( 0.3333333 0.3333333 0.0600000), wk = 0.0031250 k( 299) = ( 0.3333333 0.3333333 0.0800000), wk = 0.0031250 k( 300) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0031250 k( 301) = ( 0.3333333 0.3333333 0.1200000), wk = 0.0031250 k( 302) = ( 0.3333333 0.3333333 0.1400000), wk = 0.0031250 k( 303) = ( 0.3333333 0.3333333 0.1600000), wk = 0.0031250 k( 304) = ( 0.3333333 0.3333333 0.1800000), wk = 0.0031250 k( 305) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0031250 k( 306) = ( 0.3333333 0.3333333 0.2200000), wk = 0.0031250 k( 307) = ( 0.3333333 0.3333333 0.2400000), wk = 0.0031250 k( 308) = ( 0.3333333 0.3333333 0.2600000), wk = 0.0031250 k( 309) = ( 0.3333333 0.3333333 0.2800000), wk = 0.0031250 k( 310) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0031250 k( 311) = ( 0.3333333 0.3333333 0.3200000), wk = 0.0031250 k( 312) = ( 0.3333333 0.3333333 0.3400000), wk = 0.0031250 k( 313) = ( 0.3333333 0.3333333 0.3600000), wk = 0.0031250 k( 314) = ( 0.3333333 0.3333333 0.3800000), wk = 0.0031250 k( 315) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0031250 k( 316) = ( 0.3333333 0.3333333 0.4200000), wk = 0.0031250 k( 317) = ( 0.3333333 0.3333333 0.4400000), wk = 0.0031250 k( 318) = ( 0.3333333 0.3333333 0.4600000), wk = 0.0031250 k( 319) = ( 0.3333333 0.3333333 0.4800000), wk = 0.0031250 k( 320) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031250 Dense grid: 53345 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 28229 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 208, 34) NL pseudopotentials 0.16 Mb ( 104, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1482) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 208, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./ZnI2.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.3 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.5 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.2 secs Computing kpt #: 20 total cpu time spent up to now is 5.4 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.8 secs Computing kpt #: 23 total cpu time spent up to now is 6.0 secs Computing kpt #: 24 total cpu time spent up to now is 6.2 secs Computing kpt #: 25 total cpu time spent up to now is 6.4 secs Computing kpt #: 26 total cpu time spent up to now is 6.6 secs Computing kpt #: 27 total cpu time spent up to now is 6.8 secs Computing kpt #: 28 total cpu time spent up to now is 6.9 secs Computing kpt #: 29 total cpu time spent up to now is 7.1 secs Computing kpt #: 30 total cpu time spent up to now is 7.3 secs Computing kpt #: 31 total cpu time spent up to now is 7.5 secs Computing kpt #: 32 total cpu time spent up to now is 7.7 secs Computing kpt #: 33 total cpu time spent up to now is 7.9 secs Computing kpt #: 34 total cpu time spent up to now is 8.1 secs Computing kpt #: 35 total cpu time spent up to now is 8.3 secs Computing kpt #: 36 total cpu time spent up to now is 8.5 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.2 secs Computing kpt #: 41 total cpu time spent up to now is 9.4 secs Computing kpt #: 42 total cpu time spent up to now is 9.6 secs Computing kpt #: 43 total cpu time spent up to now is 9.8 secs Computing kpt #: 44 total cpu time spent up to now is 9.9 secs Computing kpt #: 45 total cpu time spent up to now is 10.1 secs Computing kpt #: 46 total cpu time spent up to now is 10.3 secs Computing kpt #: 47 total cpu time spent up to now is 10.5 secs Computing kpt #: 48 total cpu time spent up to now is 10.7 secs Computing kpt #: 49 total cpu time spent up to now is 10.9 secs Computing kpt #: 50 total cpu time spent up to now is 11.1 secs Computing kpt #: 51 total cpu time spent up to now is 11.2 secs Computing kpt #: 52 total cpu time spent up to now is 11.4 secs Computing kpt #: 53 total cpu time spent up to now is 11.6 secs Computing kpt #: 54 total cpu time spent up to now is 11.8 secs Computing kpt #: 55 total cpu time spent up to now is 12.0 secs Computing kpt #: 56 total cpu time spent up to now is 12.2 secs Computing kpt #: 57 total cpu time spent up to now is 12.4 secs Computing kpt #: 58 total cpu time spent up to now is 12.6 secs Computing kpt #: 59 total cpu time spent up to now is 12.8 secs Computing kpt #: 60 total cpu time spent up to now is 13.0 secs Computing kpt #: 61 total cpu time spent up to now is 13.2 secs Computing kpt #: 62 total cpu time spent up to now is 13.4 secs Computing kpt #: 63 total cpu time spent up to now is 13.7 secs Computing kpt #: 64 total cpu time spent up to now is 13.9 secs Computing kpt #: 65 total cpu time spent up to now is 14.1 secs Computing kpt #: 66 total cpu time spent up to now is 14.3 secs Computing kpt #: 67 total cpu time spent up to now is 14.5 secs Computing kpt #: 68 total cpu time spent up to now is 14.8 secs Computing kpt #: 69 total cpu time spent up to now is 15.0 secs Computing kpt #: 70 total cpu time spent up to now is 15.3 secs Computing kpt #: 71 total cpu time spent up to now is 15.5 secs Computing kpt #: 72 total cpu time spent up to now is 15.8 secs Computing kpt #: 73 total cpu time spent up to now is 16.0 secs Computing kpt #: 74 total cpu time spent up to now is 16.3 secs Computing kpt #: 75 total cpu time spent up to now is 16.5 secs Computing kpt #: 76 total cpu time spent up to now is 16.8 secs Computing kpt #: 77 total cpu time spent up to now is 17.0 secs Computing kpt #: 78 total cpu time spent up to now is 17.3 secs Computing kpt #: 79 total cpu time spent up to now is 17.5 secs Computing kpt #: 80 total cpu time spent up to now is 17.7 secs Computing kpt #: 81 total cpu time spent up to now is 18.0 secs Computing kpt #: 82 total cpu time spent up to now is 18.2 secs Computing kpt #: 83 total cpu time spent up to now is 18.4 secs Computing kpt #: 84 total cpu time spent up to now is 18.7 secs Computing kpt #: 85 total cpu time spent up to now is 18.9 secs Computing kpt #: 86 total cpu time spent up to now is 19.1 secs Computing kpt #: 87 total cpu time spent up to now is 19.3 secs Computing kpt #: 88 total cpu time spent up to now is 19.5 secs Computing kpt #: 89 total cpu time spent up to now is 19.7 secs Computing kpt #: 90 total cpu time spent up to now is 19.9 secs Computing kpt #: 91 total cpu time spent up to now is 20.1 secs Computing kpt #: 92 total cpu time spent up to now is 20.3 secs Computing kpt #: 93 total cpu time spent up to now is 20.5 secs Computing kpt #: 94 total cpu time spent up to now is 20.8 secs Computing kpt #: 95 total cpu time spent up to now is 21.0 secs Computing kpt #: 96 total cpu time spent up to now is 21.2 secs Computing kpt #: 97 total cpu time spent up to now is 21.4 secs Computing kpt #: 98 total cpu time spent up to now is 21.5 secs Computing kpt #: 99 total cpu time spent up to now is 21.7 secs Computing kpt #: 100 total cpu time spent up to now is 21.9 secs Computing kpt #: 101 total cpu time spent up to now is 22.1 secs Computing kpt #: 102 total cpu time spent up to now is 22.3 secs Computing kpt #: 103 total cpu time spent up to now is 22.5 secs Computing kpt #: 104 total cpu time spent up to now is 22.7 secs Computing kpt #: 105 total cpu time spent up to now is 22.9 secs Computing kpt #: 106 total cpu time spent up to now is 23.0 secs Computing kpt #: 107 total cpu time spent up to now is 23.2 secs Computing kpt #: 108 total cpu time spent up to now is 23.4 secs Computing kpt #: 109 total cpu time spent up to now is 23.6 secs Computing kpt #: 110 total cpu time spent up to now is 23.7 secs Computing kpt #: 111 total cpu time spent up to now is 23.9 secs Computing kpt #: 112 total cpu time spent up to now is 24.1 secs Computing kpt #: 113 total cpu time spent up to now is 24.3 secs Computing kpt #: 114 total cpu time spent up to now is 24.4 secs Computing kpt #: 115 total cpu time spent up to now is 24.6 secs Computing kpt #: 116 total cpu time spent up to now is 24.8 secs Computing kpt #: 117 total cpu time spent up to now is 25.0 secs Computing kpt #: 118 total cpu time spent up to now is 25.1 secs Computing kpt #: 119 total cpu time spent up to now is 25.3 secs Computing kpt #: 120 total cpu time spent up to now is 25.5 secs Computing kpt #: 121 total cpu time spent up to now is 25.6 secs Computing kpt #: 122 total cpu time spent up to now is 25.8 secs Computing kpt #: 123 total cpu time spent up to now is 26.0 secs Computing kpt #: 124 total cpu time spent up to now is 26.1 secs Computing kpt #: 125 total cpu time spent up to now is 26.3 secs Computing kpt #: 126 total cpu time spent up to now is 26.5 secs Computing kpt #: 127 total cpu time spent up to now is 26.7 secs Computing kpt #: 128 total cpu time spent up to now is 26.8 secs Computing kpt #: 129 total cpu time spent up to now is 27.0 secs Computing kpt #: 130 total cpu time spent up to now is 27.2 secs Computing kpt #: 131 total cpu time spent up to now is 27.3 secs Computing kpt #: 132 total cpu time spent up to now is 27.5 secs Computing kpt #: 133 total cpu time spent up to now is 27.7 secs Computing kpt #: 134 total cpu time spent up to now is 27.9 secs Computing kpt #: 135 total cpu time spent up to now is 28.0 secs Computing kpt #: 136 total cpu time spent up to now is 28.2 secs Computing kpt #: 137 total cpu time spent up to now is 28.4 secs Computing kpt #: 138 total cpu time spent up to now is 28.5 secs Computing kpt #: 139 total cpu time spent up to now is 28.7 secs Computing kpt #: 140 total cpu time spent up to now is 28.9 secs Computing kpt #: 141 total cpu time spent up to now is 29.1 secs Computing kpt #: 142 total cpu time spent up to now is 29.2 secs Computing kpt #: 143 total cpu time spent up to now is 29.4 secs Computing kpt #: 144 total cpu time spent up to now is 29.6 secs Computing kpt #: 145 total cpu time spent up to now is 29.7 secs Computing kpt #: 146 total cpu time spent up to now is 29.9 secs Computing kpt #: 147 total cpu time spent up to now is 30.1 secs Computing kpt #: 148 total cpu time spent up to now is 30.2 secs Computing kpt #: 149 total cpu time spent up to now is 30.4 secs Computing kpt #: 150 total cpu time spent up to now is 30.6 secs Computing kpt #: 151 total cpu time spent up to now is 30.7 secs Computing kpt #: 152 total cpu time spent up to now is 30.9 secs Computing kpt #: 153 total cpu time spent up to now is 31.1 secs Computing kpt #: 154 total cpu time spent up to now is 31.3 secs Computing kpt #: 155 total cpu time spent up to now is 31.4 secs Computing kpt #: 156 total cpu time spent up to now is 31.6 secs Computing kpt #: 157 total cpu time spent up to now is 31.8 secs Computing kpt #: 158 total cpu time spent up to now is 32.0 secs Computing kpt #: 159 total cpu time spent up to now is 32.1 secs Computing kpt #: 160 total cpu time spent up to now is 32.3 secs Computing kpt #: 161 total cpu time spent up to now is 32.5 secs Computing kpt #: 162 total cpu time spent up to now is 32.7 secs Computing kpt #: 163 total cpu time spent up to now is 32.9 secs Computing kpt #: 164 total cpu time spent up to now is 33.1 secs Computing kpt #: 165 total cpu time spent up to now is 33.3 secs Computing kpt #: 166 total cpu time spent up to now is 33.6 secs Computing kpt #: 167 total cpu time spent up to now is 33.8 secs Computing kpt #: 168 total cpu time spent up to now is 34.0 secs Computing kpt #: 169 total cpu time spent up to now is 34.2 secs Computing kpt #: 170 total cpu time spent up to now is 34.4 secs Computing kpt #: 171 total cpu time spent up to now is 34.6 secs Computing kpt #: 172 total cpu time spent up to now is 34.8 secs Computing kpt #: 173 total cpu time spent up to now is 35.0 secs Computing kpt #: 174 total cpu time spent up to now is 35.2 secs Computing kpt #: 175 total cpu time spent up to now is 35.4 secs Computing kpt #: 176 total cpu time spent up to now is 35.6 secs Computing kpt #: 177 total cpu time spent up to now is 35.8 secs Computing kpt #: 178 total cpu time spent up to now is 36.0 secs Computing kpt #: 179 total cpu time spent up to now is 36.3 secs Computing kpt #: 180 total cpu time spent up to now is 36.5 secs Computing kpt #: 181 total cpu time spent up to now is 36.8 secs Computing kpt #: 182 total cpu time spent up to now is 37.0 secs Computing kpt #: 183 total cpu time spent up to now is 37.2 secs Computing kpt #: 184 total cpu time spent up to now is 37.5 secs Computing kpt #: 185 total cpu time spent up to now is 37.7 secs Computing kpt #: 186 total cpu time spent up to now is 38.0 secs Computing kpt #: 187 total cpu time spent up to now is 38.2 secs Computing kpt #: 188 total cpu time spent up to now is 38.4 secs Computing kpt #: 189 total cpu time spent up to now is 38.7 secs Computing kpt #: 190 total cpu time spent up to now is 38.9 secs Computing kpt #: 191 total cpu time spent up to now is 39.1 secs Computing kpt #: 192 total cpu time spent up to now is 39.3 secs Computing kpt #: 193 total cpu time spent up to now is 39.6 secs Computing kpt #: 194 total cpu time spent up to now is 39.8 secs Computing kpt #: 195 total cpu time spent up to now is 40.0 secs Computing kpt #: 196 total cpu time spent up to now is 40.3 secs Computing kpt #: 197 total cpu time spent up to now is 40.5 secs Computing kpt #: 198 total cpu time spent up to now is 40.7 secs Computing kpt #: 199 total cpu time spent up to now is 40.9 secs Computing kpt #: 200 total cpu time spent up to now is 41.1 secs Computing kpt #: 201 total cpu time spent up to now is 41.3 secs Computing kpt #: 202 total cpu time spent up to now is 41.5 secs Computing kpt #: 203 total cpu time spent up to now is 41.7 secs Computing kpt #: 204 total cpu time spent up to now is 41.9 secs Computing kpt #: 205 total cpu time spent up to now is 42.1 secs Computing kpt #: 206 total cpu time spent up to now is 42.3 secs Computing kpt #: 207 total cpu time spent up to now is 42.5 secs Computing kpt #: 208 total cpu time spent up to now is 42.7 secs Computing kpt #: 209 total cpu time spent up to now is 42.9 secs Computing kpt #: 210 total cpu time spent up to now is 43.1 secs Computing kpt #: 211 total cpu time spent up to now is 43.3 secs Computing kpt #: 212 total cpu time spent up to now is 43.5 secs Computing kpt #: 213 total cpu time spent up to now is 43.7 secs Computing kpt #: 214 total cpu time spent up to now is 43.9 secs Computing kpt #: 215 total cpu time spent up to now is 44.1 secs Computing kpt #: 216 total cpu time spent up to now is 44.3 secs Computing kpt #: 217 total cpu time spent up to now is 44.5 secs Computing kpt #: 218 total cpu time spent up to now is 44.7 secs Computing kpt #: 219 total cpu time spent up to now is 44.9 secs Computing kpt #: 220 total cpu time spent up to now is 45.1 secs Computing kpt #: 221 total cpu time spent up to now is 45.3 secs Computing kpt #: 222 total cpu time spent up to now is 45.5 secs Computing kpt #: 223 total cpu time spent up to now is 45.7 secs Computing kpt #: 224 total cpu time spent up to now is 45.9 secs Computing kpt #: 225 total cpu time spent up to now is 46.1 secs Computing kpt #: 226 total cpu time spent up to now is 46.3 secs Computing kpt #: 227 total cpu time spent up to now is 46.5 secs Computing kpt #: 228 total cpu time spent up to now is 46.7 secs Computing kpt #: 229 total cpu time spent up to now is 46.9 secs Computing kpt #: 230 total cpu time spent up to now is 47.1 secs Computing kpt #: 231 total cpu time spent up to now is 47.3 secs Computing kpt #: 232 total cpu time spent up to now is 47.5 secs Computing kpt #: 233 total cpu time spent up to now is 47.7 secs Computing kpt #: 234 total cpu time spent up to now is 47.9 secs Computing kpt #: 235 total cpu time spent up to now is 48.1 secs Computing kpt #: 236 total cpu time spent up to now is 48.3 secs Computing kpt #: 237 total cpu time spent up to now is 48.5 secs Computing kpt #: 238 total cpu time spent up to now is 48.7 secs Computing kpt #: 239 total cpu time spent up to now is 48.9 secs Computing kpt #: 240 total cpu time spent up to now is 49.1 secs Computing kpt #: 241 total cpu time spent up to now is 49.3 secs Computing kpt #: 242 total cpu time spent up to now is 49.5 secs Computing kpt #: 243 total cpu time spent up to now is 49.7 secs Computing kpt #: 244 total cpu time spent up to now is 49.9 secs Computing kpt #: 245 total cpu time spent up to now is 50.1 secs Computing kpt #: 246 total cpu time spent up to now is 50.3 secs Computing kpt #: 247 total cpu time spent up to now is 50.5 secs Computing kpt #: 248 total cpu time spent up to now is 50.7 secs Computing kpt #: 249 total cpu time spent up to now is 50.9 secs Computing kpt #: 250 total cpu time spent up to now is 51.0 secs Computing kpt #: 251 total cpu time spent up to now is 51.2 secs Computing kpt #: 252 total cpu time spent up to now is 51.4 secs Computing kpt #: 253 total cpu time spent up to now is 51.6 secs Computing kpt #: 254 total cpu time spent up to now is 51.8 secs Computing kpt #: 255 total cpu time spent up to now is 52.0 secs Computing kpt #: 256 total cpu time spent up to now is 52.1 secs Computing kpt #: 257 total cpu time spent up to now is 52.3 secs Computing kpt #: 258 total cpu time spent up to now is 52.5 secs Computing kpt #: 259 total cpu time spent up to now is 52.7 secs Computing kpt #: 260 total cpu time spent up to now is 52.8 secs Computing kpt #: 261 total cpu time spent up to now is 53.0 secs Computing kpt #: 262 total cpu time spent up to now is 53.2 secs Computing kpt #: 263 total cpu time spent up to now is 53.4 secs Computing kpt #: 264 total cpu time spent up to now is 53.5 secs Computing kpt #: 265 total cpu time spent up to now is 53.7 secs Computing kpt #: 266 total cpu time spent up to now is 53.9 secs Computing kpt #: 267 total cpu time spent up to now is 54.0 secs Computing kpt #: 268 total cpu time spent up to now is 54.2 secs Computing kpt #: 269 total cpu time spent up to now is 54.4 secs Computing kpt #: 270 total cpu time spent up to now is 54.7 secs Computing kpt #: 271 total cpu time spent up to now is 54.9 secs Computing kpt #: 272 total cpu time spent up to now is 55.2 secs Computing kpt #: 273 total cpu time spent up to now is 55.4 secs Computing kpt #: 274 total cpu time spent up to now is 55.6 secs Computing kpt #: 275 total cpu time spent up to now is 55.9 secs Computing kpt #: 276 total cpu time spent up to now is 56.1 secs Computing kpt #: 277 total cpu time spent up to now is 56.3 secs Computing kpt #: 278 total cpu time spent up to now is 56.5 secs Computing kpt #: 279 total cpu time spent up to now is 56.7 secs Computing kpt #: 280 total cpu time spent up to now is 57.0 secs Computing kpt #: 281 total cpu time spent up to now is 57.2 secs Computing kpt #: 282 total cpu time spent up to now is 57.4 secs Computing kpt #: 283 total cpu time spent up to now is 57.6 secs Computing kpt #: 284 total cpu time spent up to now is 57.8 secs Computing kpt #: 285 total cpu time spent up to now is 58.0 secs Computing kpt #: 286 total cpu time spent up to now is 58.1 secs Computing kpt #: 287 total cpu time spent up to now is 58.3 secs Computing kpt #: 288 total cpu time spent up to now is 58.5 secs Computing kpt #: 289 total cpu time spent up to now is 58.7 secs Computing kpt #: 290 total cpu time spent up to now is 58.9 secs Computing kpt #: 291 total cpu time spent up to now is 59.1 secs Computing kpt #: 292 total cpu time spent up to now is 59.2 secs Computing kpt #: 293 total cpu time spent up to now is 59.4 secs Computing kpt #: 294 total cpu time spent up to now is 59.6 secs Computing kpt #: 295 total cpu time spent up to now is 59.8 secs Computing kpt #: 296 total cpu time spent up to now is 60.1 secs Computing kpt #: 297 total cpu time spent up to now is 60.3 secs Computing kpt #: 298 total cpu time spent up to now is 60.6 secs Computing kpt #: 299 total cpu time spent up to now is 60.8 secs Computing kpt #: 300 total cpu time spent up to now is 61.1 secs Computing kpt #: 301 total cpu time spent up to now is 61.3 secs Computing kpt #: 302 total cpu time spent up to now is 61.5 secs Computing kpt #: 303 total cpu time spent up to now is 61.8 secs Computing kpt #: 304 total cpu time spent up to now is 62.0 secs Computing kpt #: 305 total cpu time spent up to now is 62.3 secs Computing kpt #: 306 total cpu time spent up to now is 62.5 secs Computing kpt #: 307 total cpu time spent up to now is 62.7 secs Computing kpt #: 308 total cpu time spent up to now is 62.9 secs Computing kpt #: 309 total cpu time spent up to now is 63.1 secs Computing kpt #: 310 total cpu time spent up to now is 63.3 secs Computing kpt #: 311 total cpu time spent up to now is 63.6 secs Computing kpt #: 312 total cpu time spent up to now is 63.8 secs Computing kpt #: 313 total cpu time spent up to now is 64.0 secs Computing kpt #: 314 total cpu time spent up to now is 64.2 secs Computing kpt #: 315 total cpu time spent up to now is 64.4 secs Computing kpt #: 316 total cpu time spent up to now is 64.6 secs Computing kpt #: 317 total cpu time spent up to now is 64.8 secs Computing kpt #: 318 total cpu time spent up to now is 65.1 secs Computing kpt #: 319 total cpu time spent up to now is 65.3 secs Computing kpt #: 320 total cpu time spent up to now is 65.5 secs ethr = 3.85E-08, avg # of iterations = 16.3 total cpu time spent up to now is 65.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3561 PWs) bands (ev): -8.5972 -8.5972 -7.7458 -7.7458 -2.6175 -2.6175 -2.5986 -2.5986 -2.3187 -2.3187 -2.2322 -2.2322 -2.2143 -2.2143 -0.3417 -0.3417 2.6049 2.6049 2.8096 2.8096 3.5226 3.5226 3.6168 3.6168 3.9956 3.9956 5.5567 5.5567 7.8642 7.8642 9.3798 9.3798 9.5124 9.5124 k = 0.0116 0.0067-0.0000 ( 3561 PWs) bands (ev): -8.5966 -8.5966 -7.7456 -7.7456 -2.6174 -2.6174 -2.5985 -2.5985 -2.3186 -2.3186 -2.2322 -2.2322 -2.2143 -2.2143 -0.3410 -0.3410 2.6015 2.6015 2.8056 2.8056 3.5191 3.5191 3.6126 3.6126 3.9947 3.9947 5.5651 5.5651 7.8701 7.8701 9.3776 9.3776 9.5096 9.5096 k = 0.0233 0.0134-0.0000 ( 3557 PWs) bands (ev): -8.5945 -8.5945 -7.7449 -7.7449 -2.6172 -2.6172 -2.5983 -2.5983 -2.3182 -2.3182 -2.2322 -2.2322 -2.2142 -2.2142 -0.3390 -0.3390 2.5910 2.5910 2.7935 2.7935 3.5089 3.5089 3.6005 3.6005 3.9922 3.9922 5.5897 5.5897 7.8876 7.8876 9.3697 9.3697 9.5033 9.5033 k = 0.0349 0.0201-0.0000 ( 3553 PWs) bands (ev): -8.5910 -8.5910 -7.7438 -7.7438 -2.6168 -2.6168 -2.5980 -2.5980 -2.3175 -2.3175 -2.2322 -2.2322 -2.2140 -2.2140 -0.3357 -0.3357 2.5733 2.5733 2.7735 2.7735 3.4924 3.4924 3.5811 3.5811 3.9885 3.9885 5.6290 5.6290 7.9162 7.9162 9.3527 9.3527 9.4981 9.4981 k = 0.0465 0.0269-0.0000 ( 3553 PWs) bands (ev): -8.5862 -8.5862 -7.7424 -7.7424 -2.6163 -2.6163 -2.5975 -2.5975 -2.3166 -2.3166 -2.2322 -2.2322 -2.2138 -2.2138 -0.3311 -0.3311 2.5480 2.5480 2.7460 2.7460 3.4702 3.4702 3.5560 3.5560 3.9840 3.9840 5.6808 5.6808 7.9554 7.9554 9.3239 9.3239 9.4986 9.4986 k = 0.0581 0.0336-0.0000 ( 3545 PWs) bands (ev): -8.5800 -8.5800 -7.7405 -7.7405 -2.6157 -2.6157 -2.5969 -2.5969 -2.3155 -2.3155 -2.2322 -2.2322 -2.2135 -2.2135 -0.3253 -0.3253 2.5143 2.5143 2.7122 2.7122 3.4422 3.4422 3.5273 3.5273 3.9792 3.9792 5.7425 5.7425 8.0040 8.0040 9.2847 9.2847 9.5060 9.5060 k = 0.0698 0.0403-0.0000 ( 3545 PWs) bands (ev): -8.5724 -8.5724 -7.7382 -7.7382 -2.6150 -2.6150 -2.5962 -2.5962 -2.3141 -2.3141 -2.2322 -2.2322 -2.2132 -2.2132 -0.3182 -0.3182 2.4715 2.4715 2.6732 2.6732 3.4080 3.4080 3.4979 3.4979 3.9741 3.9741 5.8114 5.8114 8.0607 8.0607 9.2386 9.2386 9.5194 9.5194 k = 0.0814 0.0470-0.0000 ( 3539 PWs) bands (ev): -8.5636 -8.5636 -7.7356 -7.7356 -2.6141 -2.6141 -2.5952 -2.5952 -2.3125 -2.3125 -2.2322 -2.2322 -2.2127 -2.2127 -0.3099 -0.3099 2.4190 2.4190 2.6309 2.6309 3.3669 3.3669 3.4701 3.4701 3.9688 3.9688 5.8849 5.8849 8.1239 8.1239 9.1901 9.1901 9.5374 9.5374 k = 0.0930 0.0537-0.0000 ( 3529 PWs) bands (ev): -8.5534 -8.5534 -7.7326 -7.7326 -2.6132 -2.6132 -2.5941 -2.5941 -2.3107 -2.3107 -2.2321 -2.2321 -2.2122 -2.2122 -0.3006 -0.3006 2.3565 2.3565 2.5865 2.5865 3.3194 3.3194 3.4453 3.4453 3.9632 3.9632 5.9606 5.9606 8.1912 8.1912 9.1435 9.1435 9.5588 9.5588 k = 0.1047 0.0604-0.0000 ( 3525 PWs) bands (ev): -8.5420 -8.5420 -7.7293 -7.7293 -2.6123 -2.6123 -2.5928 -2.5928 -2.3087 -2.3087 -2.2320 -2.2320 -2.2116 -2.2116 -0.2902 -0.2902 2.2848 2.2848 2.5410 2.5410 3.2667 3.2667 3.4232 3.4232 3.9571 3.9571 6.0360 6.0360 8.2595 8.2595 9.1034 9.1034 9.5829 9.5829 k = 0.1163 0.0671-0.0000 ( 3525 PWs) bands (ev): -8.5293 -8.5293 -7.7257 -7.7257 -2.6114 -2.6114 -2.5914 -2.5914 -2.3066 -2.3066 -2.2320 -2.2320 -2.2110 -2.2110 -0.2788 -0.2788 2.2053 2.2053 2.4947 2.4947 3.2100 3.2100 3.4033 3.4033 3.9503 3.9503 6.1089 6.1089 8.3249 8.3249 9.0750 9.0750 9.6089 9.6089 k = 0.1279 0.0738-0.0000 ( 3527 PWs) bands (ev): -8.5154 -8.5154 -7.7218 -7.7218 -2.6104 -2.6104 -2.5897 -2.5897 -2.3043 -2.3043 -2.2318 -2.2318 -2.2103 -2.2103 -0.2667 -0.2667 2.1196 2.1196 2.4475 2.4475 3.1505 3.1505 3.3851 3.3851 3.9427 3.9427 6.1773 6.1773 8.3828 8.3828 9.0640 9.0640 9.6362 9.6362 k = 0.1395 0.0806-0.0000 ( 3537 PWs) bands (ev): -8.5004 -8.5004 -7.7178 -7.7178 -2.6095 -2.6095 -2.5879 -2.5879 -2.3020 -2.3020 -2.2316 -2.2316 -2.2096 -2.2096 -0.2539 -0.2539 2.0294 2.0294 2.3992 2.3992 3.0893 3.0893 3.3681 3.3681 3.9342 3.9342 6.2393 6.2393 8.4285 8.4285 9.0754 9.0754 9.6641 9.6641 k = 0.1512 0.0873-0.0000 ( 3529 PWs) bands (ev): -8.4842 -8.4842 -7.7135 -7.7135 -2.6085 -2.6085 -2.5859 -2.5859 -2.2995 -2.2995 -2.2313 -2.2313 -2.2088 -2.2088 -0.2406 -0.2406 1.9362 1.9362 2.3499 2.3499 3.0271 3.0271 3.3516 3.3516 3.9247 3.9247 6.2931 6.2931 8.4602 8.4602 9.1114 9.1114 9.6921 9.6921 k = 0.1628 0.0940-0.0000 ( 3531 PWs) bands (ev): -8.4670 -8.4670 -7.7091 -7.7091 -2.6076 -2.6076 -2.5837 -2.5837 -2.2970 -2.2970 -2.2308 -2.2308 -2.2080 -2.2080 -0.2269 -0.2269 1.8415 1.8415 2.2994 2.2994 2.9646 2.9646 3.3355 3.3355 3.9141 3.9141 6.3372 6.3372 8.4800 8.4800 9.1697 9.1697 9.7196 9.7196 k = 0.1744 0.1007-0.0000 ( 3527 PWs) bands (ev): -8.4487 -8.4487 -7.7046 -7.7046 -2.6068 -2.6068 -2.5813 -2.5813 -2.2945 -2.2945 -2.2302 -2.2302 -2.2071 -2.2071 -0.2132 -0.2132 1.7465 1.7465 2.2478 2.2478 2.9024 2.9024 3.3194 3.3194 3.9023 3.9023 6.3706 6.3706 8.4925 8.4925 9.2449 9.2449 9.7460 9.7460 k = 0.1860 0.1074-0.0000 ( 3519 PWs) bands (ev): -8.4295 -8.4295 -7.7000 -7.7000 -2.6060 -2.6060 -2.5787 -2.5787 -2.2921 -2.2921 -2.2294 -2.2294 -2.2061 -2.2061 -0.1997 -0.1997 1.6522 1.6522 2.1951 2.1951 2.8410 2.8410 3.3031 3.3031 3.8893 3.8893 6.3927 6.3927 8.5025 8.5025 9.3310 9.3310 9.7710 9.7710 k = 0.1977 0.1141-0.0000 ( 3523 PWs) bands (ev): -8.4094 -8.4094 -7.6954 -7.6954 -2.6052 -2.6052 -2.5760 -2.5760 -2.2898 -2.2898 -2.2284 -2.2284 -2.2052 -2.2052 -0.1868 -0.1868 1.5597 1.5597 2.1417 2.1417 2.7808 2.7808 3.2863 3.2863 3.8750 3.8750 6.4034 6.4034 8.5132 8.5132 9.4227 9.4227 9.7942 9.7942 k = 0.2093 0.1208-0.0000 ( 3519 PWs) bands (ev): -8.3884 -8.3884 -7.6908 -7.6908 -2.6045 -2.6045 -2.5732 -2.5732 -2.2876 -2.2876 -2.2272 -2.2272 -2.2042 -2.2042 -0.1748 -0.1748 1.4698 1.4698 2.0876 2.0876 2.7221 2.7221 3.2688 3.2688 3.8596 3.8596 6.4030 6.4030 8.5262 8.5262 9.5153 9.5153 9.8155 9.8155 k = 0.2209 0.1276-0.0000 ( 3529 PWs) bands (ev): -8.3666 -8.3666 -7.6864 -7.6864 -2.6038 -2.6038 -2.5703 -2.5703 -2.2857 -2.2857 -2.2257 -2.2257 -2.2032 -2.2032 -0.1642 -0.1642 1.3835 1.3835 2.0332 2.0332 2.6652 2.6652 3.2506 3.2506 3.8430 3.8430 6.3927 6.3927 8.5416 8.5416 9.6047 9.6047 9.8350 9.8350 k = 0.2326 0.1343-0.0000 ( 3529 PWs) bands (ev): -8.3442 -8.3442 -7.6821 -7.6821 -2.6032 -2.6032 -2.5673 -2.5673 -2.2839 -2.2839 -2.2238 -2.2238 -2.2022 -2.2022 -0.1555 -0.1555 1.3016 1.3016 1.9789 1.9789 2.6105 2.6105 3.2314 3.2314 3.8252 3.8252 6.3734 6.3734 8.5588 8.5588 9.6864 9.6864 9.8536 9.8536 k = 0.2442 0.1410-0.0000 ( 3525 PWs) bands (ev): -8.3211 -8.3211 -7.6779 -7.6779 -2.6027 -2.6027 -2.5643 -2.5643 -2.2824 -2.2824 -2.2217 -2.2217 -2.2013 -2.2013 -0.1493 -0.1493 1.2249 1.2249 1.9251 1.9251 2.5579 2.5579 3.2111 3.2111 3.8065 3.8065 6.3468 6.3468 8.5767 8.5767 9.7544 9.7544 9.8733 9.8733 k = 0.2558 0.1477-0.0000 ( 3521 PWs) bands (ev): -8.2975 -8.2975 -7.6741 -7.6741 -2.6021 -2.6021 -2.5612 -2.5612 -2.2811 -2.2811 -2.2192 -2.2192 -2.2003 -2.2003 -0.1460 -0.1460 1.1539 1.1539 1.8721 1.8721 2.5077 2.5077 3.1896 3.1896 3.7868 3.7868 6.3143 6.3143 8.5941 8.5941 9.8015 9.8015 9.8964 9.8964 k = 0.2674 0.1544-0.0000 ( 3525 PWs) bands (ev): -8.2735 -8.2735 -7.6705 -7.6705 -2.6017 -2.6017 -2.5582 -2.5582 -2.2801 -2.2801 -2.2166 -2.2166 -2.1993 -2.1993 -0.1463 -0.1463 1.0895 1.0895 1.8206 1.8206 2.4600 2.4600 3.1667 3.1667 3.7663 3.7663 6.2772 6.2772 8.6097 8.6097 9.8268 9.8268 9.9187 9.9187 k = 0.2791 0.1611-0.0000 ( 3515 PWs) bands (ev): -8.2490 -8.2490 -7.6673 -7.6673 -2.6012 -2.6012 -2.5552 -2.5552 -2.2793 -2.2793 -2.2137 -2.2137 -2.1983 -2.1983 -0.1505 -0.1505 1.0319 1.0319 1.7710 1.7710 2.4148 2.4148 3.1424 3.1424 3.7453 3.7453 6.2370 6.2370 8.6226 8.6226 9.8378 9.8378 9.9281 9.9281 k = 0.2907 0.1678-0.0000 ( 3519 PWs) bands (ev): -8.2243 -8.2243 -7.6646 -7.6646 -2.6009 -2.6009 -2.5523 -2.5523 -2.2788 -2.2788 -2.2106 -2.2106 -2.1973 -2.1973 -0.1591 -0.1591 0.9814 0.9814 1.7240 1.7240 2.3722 2.3722 3.1165 3.1165 3.7239 3.7239 6.1949 6.1949 8.6323 8.6323 9.8407 9.8407 9.9192 9.9192 k = 0.3023 0.1745-0.0000 ( 3513 PWs) bands (ev): -8.1995 -8.1995 -7.6623 -7.6623 -2.6005 -2.6005 -2.5494 -2.5494 -2.2785 -2.2785 -2.2076 -2.2076 -2.1961 -2.1961 -0.1720 -0.1720 0.9379 0.9379 1.6800 1.6800 2.3321 2.3321 3.0889 3.0889 3.7023 3.7023 6.1517 6.1517 8.6385 8.6385 9.8368 9.8368 9.8963 9.8963 k = 0.3140 0.1813-0.0000 ( 3511 PWs) bands (ev): -8.1745 -8.1745 -7.6605 -7.6605 -2.6003 -2.6003 -2.5466 -2.5466 -2.2783 -2.2783 -2.2047 -2.2047 -2.1948 -2.1948 -0.1892 -0.1892 0.9011 0.9011 1.6398 1.6398 2.2947 2.2947 3.0595 3.0595 3.6808 3.6808 6.1085 6.1085 8.6412 8.6412 9.8228 9.8228 9.8701 9.8701 k = 0.3256 0.1880-0.0000 ( 3511 PWs) bands (ev): -8.1497 -8.1497 -7.6593 -7.6593 -2.6000 -2.6000 -2.5440 -2.5440 -2.2783 -2.2783 -2.2022 -2.2022 -2.1930 -2.1930 -0.2101 -0.2101 0.8703 0.8703 1.6039 1.6039 2.2600 2.2600 3.0284 3.0284 3.6596 3.6596 6.0659 6.0659 8.6406 8.6406 9.7925 9.7925 9.8526 9.8526 k = 0.3372 0.1947-0.0000 ( 3521 PWs) bands (ev): -8.1249 -8.1249 -7.6587 -7.6587 -2.5999 -2.5999 -2.5415 -2.5415 -2.2785 -2.2785 -2.2003 -2.2003 -2.1908 -2.1908 -0.2342 -0.2342 0.8444 0.8444 1.5728 1.5728 2.2281 2.2281 2.9956 2.9956 3.6389 3.6389 6.0246 6.0246 8.6371 8.6371 9.7522 9.7522 9.8416 9.8416 k = 0.3488 0.2014-0.0000 ( 3511 PWs) bands (ev): -8.1005 -8.1005 -7.6587 -7.6587 -2.5997 -2.5997 -2.5391 -2.5391 -2.2787 -2.2787 -2.1989 -2.1989 -2.1880 -2.1880 -0.2607 -0.2607 0.8225 0.8225 1.5470 1.5470 2.1989 2.1989 2.9611 2.9611 3.6190 3.6190 5.9850 5.9850 8.6313 8.6313 9.7092 9.7092 9.8323 9.8323 k = 0.3605 0.2081-0.0000 ( 3519 PWs) bands (ev): -8.0765 -8.0765 -7.6594 -7.6594 -2.5996 -2.5996 -2.5370 -2.5370 -2.2790 -2.2790 -2.1981 -2.1981 -2.1849 -2.1849 -0.2887 -0.2887 0.8036 0.8036 1.5267 1.5267 2.1725 2.1725 2.9251 2.9251 3.6001 3.6001 5.9474 5.9474 8.6236 8.6236 9.6665 9.6665 9.8234 9.8234 k = 0.3721 0.2148-0.0000 ( 3523 PWs) bands (ev): -8.0530 -8.0530 -7.6608 -7.6608 -2.5995 -2.5995 -2.5350 -2.5350 -2.2794 -2.2794 -2.1975 -2.1975 -2.1817 -2.1817 -0.3173 -0.3173 0.7866 0.7866 1.5121 1.5121 2.1490 2.1490 2.8879 2.8879 3.5824 3.5824 5.9123 5.9123 8.6146 8.6146 9.6257 9.6257 9.8145 9.8145 k = 0.3837 0.2215-0.0000 ( 3519 PWs) bands (ev): -8.0302 -8.0302 -7.6629 -7.6629 -2.5995 -2.5995 -2.5332 -2.5332 -2.2798 -2.2798 -2.1970 -2.1970 -2.1785 -2.1785 -0.3457 -0.3457 0.7710 0.7710 1.5029 1.5029 2.1286 2.1286 2.8498 2.8498 3.5659 3.5659 5.8799 5.8799 8.6048 8.6048 9.5873 9.5873 9.8057 9.8057 k = 0.3953 0.2283-0.0000 ( 3521 PWs) bands (ev): -8.0083 -8.0083 -7.6656 -7.6656 -2.5995 -2.5995 -2.5317 -2.5317 -2.2802 -2.2802 -2.1968 -2.1968 -2.1754 -2.1754 -0.3731 -0.3731 0.7562 0.7562 1.4987 1.4987 2.1111 2.1111 2.8112 2.8112 3.5509 3.5509 5.8502 5.8502 8.5946 8.5946 9.5519 9.5519 9.7972 9.7972 k = 0.4070 0.2350-0.0000 ( 3519 PWs) bands (ev): -7.9874 -7.9874 -7.6689 -7.6689 -2.5995 -2.5995 -2.5303 -2.5303 -2.2806 -2.2806 -2.1966 -2.1966 -2.1725 -2.1725 -0.3991 -0.3991 0.7422 0.7422 1.4987 1.4987 2.0967 2.0967 2.7728 2.7728 3.5373 3.5373 5.8235 5.8235 8.5846 8.5846 9.5198 9.5198 9.7891 9.7891 k = 0.4186 0.2417-0.0000 ( 3527 PWs) bands (ev): -7.9677 -7.9677 -7.6728 -7.6728 -2.5995 -2.5995 -2.5291 -2.5291 -2.2810 -2.2810 -2.1965 -2.1965 -2.1699 -2.1699 -0.4230 -0.4230 0.7289 0.7289 1.5020 1.5020 2.0853 2.0853 2.7352 2.7352 3.5253 3.5253 5.7998 5.7998 8.5749 8.5749 9.4911 9.4911 9.7816 9.7816 k = 0.4302 0.2484-0.0000 ( 3522 PWs) bands (ev): -7.9496 -7.9496 -7.6770 -7.6770 -2.5995 -2.5995 -2.5281 -2.5281 -2.2814 -2.2814 -2.1964 -2.1964 -2.1675 -2.1675 -0.4444 -0.4444 0.7166 0.7166 1.5077 1.5077 2.0769 2.0769 2.6992 2.6992 3.5148 3.5148 5.7792 5.7792 8.5660 8.5660 9.4661 9.4661 9.7748 9.7748 k = 0.4419 0.2551-0.0000 ( 3510 PWs) bands (ev): -7.9332 -7.9332 -7.6814 -7.6814 -2.5996 -2.5996 -2.5272 -2.5272 -2.2817 -2.2817 -2.1964 -2.1964 -2.1654 -2.1654 -0.4630 -0.4630 0.7055 0.7055 1.5147 1.5147 2.0712 2.0712 2.6659 2.6659 3.5060 3.5060 5.7618 5.7618 8.5580 8.5580 9.4448 9.4448 9.7689 9.7689 k = 0.4535 0.2618-0.0000 ( 3514 PWs) bands (ev): -7.9189 -7.9189 -7.6857 -7.6857 -2.5996 -2.5996 -2.5266 -2.5266 -2.2820 -2.2820 -2.1964 -2.1964 -2.1637 -2.1637 -0.4786 -0.4786 0.6959 0.6959 1.5220 1.5220 2.0678 2.0678 2.6361 2.6361 3.4988 3.4988 5.7475 5.7475 8.5512 8.5512 9.4273 9.4273 9.7640 9.7640 k = 0.4651 0.2685-0.0000 ( 3512 PWs) bands (ev): -7.9072 -7.9072 -7.6897 -7.6897 -2.5996 -2.5996 -2.5261 -2.5261 -2.2822 -2.2822 -2.1964 -2.1964 -2.1623 -2.1623 -0.4908 -0.4908 0.6881 0.6881 1.5286 1.5286 2.0663 2.0663 2.6112 2.6112 3.4931 3.4931 5.7364 5.7364 8.5458 8.5458 9.4137 9.4137 9.7600 9.7600 k = 0.4767 0.2752-0.0000 ( 3514 PWs) bands (ev): -7.8983 -7.8983 -7.6929 -7.6929 -2.5997 -2.5997 -2.5257 -2.5257 -2.2824 -2.2824 -2.1964 -2.1964 -2.1613 -2.1613 -0.4997 -0.4997 0.6824 0.6824 1.5339 1.5339 2.0659 2.0659 2.5923 2.5923 3.4891 3.4891 5.7284 5.7284 8.5418 8.5418 9.4039 9.4039 9.7571 9.7571 k = 0.4884 0.2820-0.0000 ( 3522 PWs) bands (ev): -7.8928 -7.8928 -7.6950 -7.6950 -2.5997 -2.5997 -2.5255 -2.5255 -2.2825 -2.2825 -2.1964 -2.1964 -2.1607 -2.1607 -0.5050 -0.5050 0.6788 0.6788 1.5373 1.5373 2.0660 2.0660 2.5804 2.5804 3.4867 3.4867 5.7236 5.7236 8.5394 8.5394 9.3980 9.3980 9.7554 9.7554 k = 0.5000 0.2887-0.0000 ( 3522 PWs) bands (ev): -7.8910 -7.8910 -7.6958 -7.6958 -2.5997 -2.5997 -2.5255 -2.5255 -2.2825 -2.2825 -2.1964 -2.1964 -2.1605 -2.1605 -0.5068 -0.5068 0.6776 0.6776 1.5385 1.5385 2.0661 2.0661 2.5764 2.5764 3.4859 3.4859 5.7221 5.7221 8.5386 8.5386 9.3961 9.3961 9.7548 9.7548 k = 0.5000 0.2887-0.0000 ( 3522 PWs) bands (ev): -7.8910 -7.8910 -7.6958 -7.6958 -2.5997 -2.5997 -2.5255 -2.5255 -2.2825 -2.2825 -2.1964 -2.1964 -2.1605 -2.1605 -0.5068 -0.5068 0.6776 0.6776 1.5385 1.5385 2.0661 2.0661 2.5764 2.5764 3.4859 3.4859 5.7221 5.7221 8.5386 8.5386 9.3961 9.3961 9.7548 9.7548 k = 0.4933 0.3002-0.0000 ( 3526 PWs) bands (ev): -7.8907 -7.8907 -7.6957 -7.6957 -2.5996 -2.5996 -2.5255 -2.5255 -2.2824 -2.2824 -2.1964 -2.1964 -2.1606 -2.1606 -0.5069 -0.5069 0.6786 0.6786 1.5392 1.5392 2.0631 2.0631 2.5758 2.5758 3.4815 3.4815 5.7237 5.7237 8.5465 8.5465 9.3904 9.3904 9.7656 9.7656 k = 0.4867 0.3118-0.0000 ( 3522 PWs) bands (ev): -7.8897 -7.8897 -7.6955 -7.6955 -2.5994 -2.5994 -2.5256 -2.5256 -2.2821 -2.2821 -2.1965 -2.1965 -2.1609 -2.1609 -0.5070 -0.5070 0.6814 0.6814 1.5411 1.5411 2.0543 2.0543 2.5742 2.5742 3.4683 3.4683 5.7287 5.7287 8.5699 8.5699 9.3758 9.3758 9.7957 9.7957 k = 0.4800 0.3233-0.0000 ( 3526 PWs) bands (ev): -7.8881 -7.8881 -7.6953 -7.6953 -2.5990 -2.5990 -2.5259 -2.5259 -2.2815 -2.2815 -2.1965 -2.1965 -2.1613 -2.1613 -0.5072 -0.5072 0.6862 0.6862 1.5443 1.5443 2.0400 2.0400 2.5713 2.5713 3.4468 3.4468 5.7366 5.7366 8.6085 8.6085 9.3575 9.3575 9.8398 9.8398 k = 0.4733 0.3349-0.0000 ( 3516 PWs) bands (ev): -7.8858 -7.8858 -7.6949 -7.6949 -2.5984 -2.5984 -2.5261 -2.5261 -2.2807 -2.2807 -2.1965 -2.1965 -2.1619 -2.1619 -0.5075 -0.5075 0.6927 0.6927 1.5486 1.5486 2.0209 2.0209 2.5670 2.5670 3.4175 3.4175 5.7468 5.7468 8.6617 8.6617 9.3407 9.3407 9.8933 9.8933 k = 0.4667 0.3464-0.0000 ( 3520 PWs) bands (ev): -7.8830 -7.8830 -7.6945 -7.6945 -2.5977 -2.5977 -2.5265 -2.5265 -2.2798 -2.2798 -2.1966 -2.1966 -2.1626 -2.1626 -0.5079 -0.5079 0.7011 0.7011 1.5537 1.5537 1.9979 1.9979 2.5610 2.5610 3.3812 3.3812 5.7586 5.7586 8.7286 8.7286 9.3288 9.3288 9.9527 9.9527 k = 0.4600 0.3580-0.0000 ( 3514 PWs) bands (ev): -7.8795 -7.8795 -7.6941 -7.6941 -2.5967 -2.5967 -2.5270 -2.5270 -2.2785 -2.2785 -2.1967 -2.1967 -2.1635 -2.1635 -0.5085 -0.5085 0.7113 0.7113 1.5594 1.5594 1.9721 1.9721 2.5532 2.5532 3.3387 3.3387 5.7712 5.7712 8.8083 8.8083 9.3246 9.3246 10.0157 10.0157 k = 0.4533 0.3695-0.0000 ( 3514 PWs) bands (ev): -7.8755 -7.8755 -7.6936 -7.6936 -2.5957 -2.5957 -2.5275 -2.5275 -2.2772 -2.2772 -2.1968 -2.1968 -2.1646 -2.1646 -0.5094 -0.5094 0.7232 0.7232 1.5651 1.5651 1.9445 1.9445 2.5432 2.5432 3.2913 3.2913 5.7836 5.7836 8.8996 8.8996 9.3299 9.3299 10.0808 10.0808 k = 0.4467 0.3811-0.0000 ( 3506 PWs) bands (ev): -7.8708 -7.8708 -7.6931 -7.6931 -2.5945 -2.5945 -2.5281 -2.5281 -2.2756 -2.2756 -2.1969 -2.1969 -2.1658 -2.1658 -0.5105 -0.5105 0.7367 0.7367 1.5702 1.5702 1.9167 1.9167 2.5309 2.5309 3.2399 3.2399 5.7950 5.7950 9.0016 9.0016 9.3459 9.3459 10.1468 10.1468 k = 0.4400 0.3926-0.0000 ( 3514 PWs) bands (ev): -7.8657 -7.8657 -7.6928 -7.6928 -2.5932 -2.5932 -2.5289 -2.5289 -2.2739 -2.2739 -2.1970 -2.1970 -2.1672 -2.1672 -0.5119 -0.5119 0.7518 0.7518 1.5739 1.5739 1.8902 1.8902 2.5160 2.5160 3.1857 3.1857 5.8046 5.8046 9.1128 9.1128 9.3738 9.3738 10.2127 10.2127 k = 0.4333 0.4041-0.0000 ( 3518 PWs) bands (ev): -7.8600 -7.8600 -7.6925 -7.6925 -2.5917 -2.5917 -2.5297 -2.5297 -2.2720 -2.2720 -2.1972 -2.1972 -2.1686 -2.1686 -0.5136 -0.5136 0.7683 0.7683 1.5751 1.5751 1.8665 1.8665 2.4984 2.4984 3.1300 3.1300 5.8118 5.8118 9.2321 9.2321 9.4140 9.4140 10.2778 10.2778 k = 0.4267 0.4157-0.0000 ( 3514 PWs) bands (ev): -7.8539 -7.8539 -7.6923 -7.6923 -2.5901 -2.5901 -2.5306 -2.5306 -2.2699 -2.2699 -2.1974 -2.1974 -2.1702 -2.1702 -0.5157 -0.5157 0.7862 0.7862 1.5729 1.5729 1.8472 1.8472 2.4781 2.4781 3.0739 3.0739 5.8162 5.8162 9.3583 9.3583 9.4668 9.4668 10.3415 10.3415 k = 0.4200 0.4272-0.0000 ( 3510 PWs) bands (ev): -7.8472 -7.8472 -7.6924 -7.6924 -2.5884 -2.5884 -2.5316 -2.5316 -2.2678 -2.2678 -2.1976 -2.1976 -2.1718 -2.1718 -0.5182 -0.5182 0.8052 0.8052 1.5665 1.5665 1.8332 1.8332 2.4553 2.4553 3.0183 3.0183 5.8176 5.8176 9.4896 9.4896 9.5324 9.5324 10.4031 10.4031 k = 0.4133 0.4388-0.0000 ( 3510 PWs) bands (ev): -7.8402 -7.8402 -7.6927 -7.6927 -2.5866 -2.5866 -2.5328 -2.5328 -2.2655 -2.2655 -2.1978 -2.1978 -2.1735 -2.1735 -0.5212 -0.5212 0.8253 0.8253 1.5560 1.5560 1.8246 1.8246 2.4304 2.4304 2.9641 2.9641 5.8161 5.8161 9.6062 9.6062 9.6290 9.6290 10.4623 10.4623 k = 0.4067 0.4503-0.0000 ( 3504 PWs) bands (ev): -7.8328 -7.8328 -7.6934 -7.6934 -2.5846 -2.5846 -2.5339 -2.5339 -2.2632 -2.2632 -2.1981 -2.1981 -2.1752 -2.1752 -0.5245 -0.5245 0.8463 0.8463 1.5421 1.5421 1.8204 1.8204 2.4044 2.4044 2.9119 2.9119 5.8118 5.8118 9.6956 9.6956 9.7669 9.7669 10.5185 10.5185 k = 0.4000 0.4619-0.0000 ( 3500 PWs) bands (ev): -7.8250 -7.8250 -7.6944 -7.6944 -2.5826 -2.5826 -2.5352 -2.5352 -2.2608 -2.2608 -2.1984 -2.1984 -2.1768 -2.1768 -0.5283 -0.5283 0.8678 0.8678 1.5264 1.5264 1.8188 1.8188 2.3785 2.3785 2.8621 2.8621 5.8052 5.8052 9.7936 9.7936 9.9077 9.9077 10.5711 10.5711 k = 0.3933 0.4734-0.0000 ( 3500 PWs) bands (ev): -7.8169 -7.8169 -7.6958 -7.6958 -2.5805 -2.5805 -2.5366 -2.5366 -2.2585 -2.2585 -2.1988 -2.1988 -2.1785 -2.1785 -0.5323 -0.5323 0.8897 0.8897 1.5101 1.5101 1.8175 1.8175 2.3545 2.3545 2.8146 2.8146 5.7967 5.7967 9.9000 9.9000 10.0489 10.0489 10.6198 10.6198 k = 0.3867 0.4850-0.0000 ( 3494 PWs) bands (ev): -7.8086 -7.8086 -7.6978 -7.6978 -2.5784 -2.5784 -2.5381 -2.5381 -2.2561 -2.2561 -2.1993 -2.1993 -2.1800 -2.1800 -0.5366 -0.5366 0.9117 0.9117 1.4945 1.4945 1.8146 1.8146 2.3346 2.3346 2.7695 2.7695 5.7869 5.7869 10.0127 10.0127 10.1889 10.1889 10.6639 10.6639 k = 0.3800 0.4965-0.0000 ( 3492 PWs) bands (ev): -7.8001 -7.8001 -7.7003 -7.7003 -2.5762 -2.5762 -2.5396 -2.5396 -2.2539 -2.2539 -2.1999 -2.1999 -2.1814 -2.1814 -0.5411 -0.5411 0.9333 0.9333 1.4803 1.4803 1.8085 1.8085 2.3207 2.3207 2.7262 2.7262 5.7764 5.7764 10.1293 10.1293 10.3257 10.3257 10.7030 10.7030 k = 0.3733 0.5081-0.0000 ( 3488 PWs) bands (ev): -7.7914 -7.7914 -7.7034 -7.7034 -2.5741 -2.5741 -2.5412 -2.5412 -2.2518 -2.2518 -2.2006 -2.2006 -2.1826 -2.1826 -0.5456 -0.5456 0.9542 0.9542 1.4681 1.4681 1.7983 1.7983 2.3145 2.3145 2.6847 2.6847 5.7658 5.7658 10.2468 10.2468 10.4573 10.4573 10.7366 10.7366 k = 0.3667 0.5196-0.0000 ( 3498 PWs) bands (ev): -7.7826 -7.7826 -7.7072 -7.7072 -2.5720 -2.5720 -2.5428 -2.5428 -2.2498 -2.2498 -2.2013 -2.2013 -2.1836 -2.1836 -0.5500 -0.5500 0.9738 0.9738 1.4580 1.4580 1.7845 1.7845 2.3164 2.3164 2.6445 2.6445 5.7556 5.7556 10.3611 10.3611 10.5806 10.5806 10.7648 10.7648 k = 0.3600 0.5312-0.0000 ( 3500 PWs) bands (ev): -7.7737 -7.7737 -7.7118 -7.7118 -2.5701 -2.5701 -2.5443 -2.5443 -2.2481 -2.2481 -2.2021 -2.2021 -2.1844 -2.1844 -0.5540 -0.5540 0.9915 0.9915 1.4500 1.4500 1.7686 1.7686 2.3263 2.3263 2.6057 2.6057 5.7465 5.7465 10.4672 10.4672 10.6883 10.6883 10.7911 10.7911 k = 0.3533 0.5427-0.0000 ( 3504 PWs) bands (ev): -7.7648 -7.7648 -7.7172 -7.7172 -2.5683 -2.5683 -2.5457 -2.5457 -2.2467 -2.2467 -2.2028 -2.2028 -2.1850 -2.1850 -0.5575 -0.5575 1.0067 1.0067 1.4439 1.4439 1.7527 1.7527 2.3427 2.3427 2.5684 2.5684 5.7389 5.7389 10.5595 10.5595 10.7557 10.7557 10.8350 10.8350 k = 0.3467 0.5543-0.0000 ( 3496 PWs) bands (ev): -7.7560 -7.7560 -7.7234 -7.7234 -2.5669 -2.5669 -2.5469 -2.5469 -2.2457 -2.2457 -2.2033 -2.2033 -2.1853 -2.1853 -0.5603 -0.5603 1.0184 1.0184 1.4394 1.4394 1.7393 1.7393 2.3636 2.3636 2.5336 2.5336 5.7330 5.7330 10.6316 10.6316 10.7740 10.7740 10.8980 10.8980 k = 0.3400 0.5658-0.0000 ( 3496 PWs) bands (ev): -7.7472 -7.7472 -7.7305 -7.7305 -2.5659 -2.5659 -2.5477 -2.5477 -2.2450 -2.2450 -2.2036 -2.2036 -2.1856 -2.1856 -0.5621 -0.5621 1.0259 1.0259 1.4365 1.4365 1.7304 1.7304 2.3848 2.3848 2.5046 2.5046 5.7294 5.7294 10.6773 10.6773 10.7768 10.7768 10.9404 10.9404 k = 0.3333 0.5774-0.0000 ( 3492 PWs) bands (ev): -7.7388 -7.7388 -7.7383 -7.7383 -2.5655 -2.5655 -2.5480 -2.5480 -2.2448 -2.2448 -2.2037 -2.2037 -2.1856 -2.1856 -0.5627 -0.5627 1.0285 1.0285 1.4355 1.4355 1.7273 1.7273 2.3956 2.3956 2.4913 2.4913 5.7281 5.7281 10.6921 10.6921 10.7773 10.7773 10.9529 10.9529 k = 0.3333 0.5774-0.0000 ( 3492 PWs) bands (ev): -7.7388 -7.7388 -7.7383 -7.7383 -2.5655 -2.5655 -2.5480 -2.5480 -2.2448 -2.2448 -2.2037 -2.2037 -2.1856 -2.1856 -0.5627 -0.5627 1.0285 1.0285 1.4355 1.4355 1.7273 1.7273 2.3956 2.3956 2.4913 2.4913 5.7281 5.7281 10.6921 10.6921 10.7773 10.7773 10.9529 10.9529 k = 0.3267 0.5658-0.0000 ( 3500 PWs) bands (ev): -7.7476 -7.7476 -7.7301 -7.7301 -2.5659 -2.5659 -2.5477 -2.5477 -2.2450 -2.2450 -2.2037 -2.2037 -2.1856 -2.1856 -0.5620 -0.5620 1.0259 1.0259 1.4367 1.4367 1.7304 1.7304 2.3841 2.3841 2.5052 2.5052 5.7294 5.7294 10.6811 10.6811 10.7744 10.7744 10.9445 10.9445 k = 0.3200 0.5543-0.0000 ( 3504 PWs) bands (ev): -7.7577 -7.7577 -7.7219 -7.7219 -2.5668 -2.5668 -2.5470 -2.5470 -2.2456 -2.2456 -2.2033 -2.2033 -2.1854 -2.1854 -0.5597 -0.5597 1.0180 1.0180 1.4406 1.4406 1.7394 1.7394 2.3597 2.3597 2.5369 2.5369 5.7334 5.7334 10.6553 10.6553 10.7616 10.7616 10.9253 10.9253 k = 0.3133 0.5427-0.0000 ( 3496 PWs) bands (ev): -7.7688 -7.7688 -7.7139 -7.7139 -2.5682 -2.5682 -2.5458 -2.5458 -2.2465 -2.2465 -2.2029 -2.2029 -2.1851 -2.1851 -0.5557 -0.5557 1.0055 1.0055 1.4472 1.4472 1.7535 1.7535 2.3329 2.3329 2.5762 2.5762 5.7402 5.7402 10.6216 10.6216 10.7374 10.7374 10.8999 10.8999 k = 0.3067 0.5312-0.0000 ( 3500 PWs) bands (ev): -7.7810 -7.7810 -7.7063 -7.7063 -2.5699 -2.5699 -2.5445 -2.5445 -2.2477 -2.2477 -2.2023 -2.2023 -2.1848 -2.1848 -0.5497 -0.5497 0.9896 0.9896 1.4559 1.4559 1.7716 1.7716 2.3077 2.3077 2.6195 2.6195 5.7497 5.7497 10.5831 10.5831 10.7040 10.7040 10.8697 10.8697 k = 0.3000 0.5196-0.0000 ( 3502 PWs) bands (ev): -7.7943 -7.7943 -7.6990 -7.6990 -2.5718 -2.5718 -2.5432 -2.5432 -2.2490 -2.2490 -2.2018 -2.2018 -2.1844 -2.1844 -0.5418 -0.5418 0.9714 0.9714 1.4658 1.4658 1.7928 1.7928 2.2865 2.2865 2.6652 2.6652 5.7620 5.7620 10.5416 10.5416 10.6643 10.6643 10.8344 10.8344 k = 0.2933 0.5081-0.0000 ( 3502 PWs) bands (ev): -7.8086 -7.8086 -7.6921 -7.6921 -2.5737 -2.5737 -2.5419 -2.5419 -2.2504 -2.2504 -2.2014 -2.2014 -2.1839 -2.1839 -0.5317 -0.5317 0.9522 0.9522 1.4756 1.4756 1.8163 1.8163 2.2708 2.2708 2.7128 2.7128 5.7769 5.7769 10.4983 10.4983 10.6204 10.6204 10.7939 10.7939 k = 0.2867 0.4965-0.0000 ( 3499 PWs) bands (ev): -7.8240 -7.8240 -7.6857 -7.6857 -2.5757 -2.5757 -2.5407 -2.5407 -2.2519 -2.2519 -2.2010 -2.2010 -2.1834 -2.1834 -0.5194 -0.5194 0.9332 0.9332 1.4839 1.4839 1.8415 1.8415 2.2618 2.2618 2.7616 2.7616 5.7943 5.7943 10.4536 10.4536 10.5741 10.5741 10.7486 10.7486 k = 0.2800 0.4850-0.0000 ( 3509 PWs) bands (ev): -7.8404 -7.8404 -7.6797 -7.6797 -2.5777 -2.5777 -2.5396 -2.5396 -2.2534 -2.2534 -2.2009 -2.2009 -2.1829 -2.1829 -0.5050 -0.5050 0.9151 0.9151 1.4894 1.4894 1.8684 1.8684 2.2606 2.2606 2.8114 2.8114 5.8143 5.8143 10.4078 10.4078 10.5268 10.5268 10.6990 10.6990 k = 0.2733 0.4734-0.0000 ( 3511 PWs) bands (ev): -7.8579 -7.8579 -7.6742 -7.6742 -2.5796 -2.5796 -2.5387 -2.5387 -2.2548 -2.2548 -2.2008 -2.2008 -2.1825 -2.1825 -0.4883 -0.4883 0.8989 0.8989 1.4911 1.4911 1.8970 1.8970 2.2674 2.2674 2.8619 2.8619 5.8365 5.8365 10.3607 10.3607 10.4795 10.4795 10.6465 10.6465 k = 0.2667 0.4619-0.0000 ( 3515 PWs) bands (ev): -7.8763 -7.8763 -7.6693 -7.6693 -2.5815 -2.5815 -2.5380 -2.5380 -2.2563 -2.2563 -2.2010 -2.2010 -2.1821 -2.1821 -0.4695 -0.4695 0.8849 0.8849 1.4884 1.4884 1.9280 1.9280 2.2819 2.2819 2.9129 2.9129 5.8608 5.8608 10.3119 10.3119 10.4327 10.4327 10.5927 10.5927 k = 0.2600 0.4503-0.0000 ( 3501 PWs) bands (ev): -7.8957 -7.8957 -7.6649 -7.6649 -2.5832 -2.5832 -2.5374 -2.5374 -2.2576 -2.2576 -2.2013 -2.2013 -2.1818 -2.1818 -0.4486 -0.4486 0.8737 0.8737 1.4817 1.4817 1.9615 1.9615 2.3035 2.3035 2.9641 2.9641 5.8872 5.8872 10.2613 10.2613 10.3861 10.3861 10.5392 10.5392 k = 0.2533 0.4388-0.0000 ( 3505 PWs) bands (ev): -7.9160 -7.9160 -7.6611 -7.6611 -2.5849 -2.5849 -2.5372 -2.5372 -2.2589 -2.2589 -2.2018 -2.2018 -2.1816 -2.1816 -0.4259 -0.4259 0.8656 0.8656 1.4715 1.4715 1.9980 1.9980 2.3310 2.3310 3.0153 3.0153 5.9153 5.9153 10.2091 10.2091 10.3378 10.3378 10.4872 10.4872 k = 0.2467 0.4272-0.0000 ( 3507 PWs) bands (ev): -7.9371 -7.9371 -7.6578 -7.6578 -2.5864 -2.5864 -2.5371 -2.5371 -2.2602 -2.2602 -2.2025 -2.2025 -2.1816 -2.1816 -0.4016 -0.4016 0.8607 0.8607 1.4592 1.4592 2.0372 2.0372 2.3632 2.3632 3.0663 3.0663 5.9451 5.9451 10.1556 10.1556 10.2855 10.2855 10.4369 10.4369 k = 0.2400 0.4157-0.0000 ( 3511 PWs) bands (ev): -7.9589 -7.9589 -7.6552 -7.6552 -2.5879 -2.5879 -2.5373 -2.5373 -2.2614 -2.2614 -2.2034 -2.2034 -2.1818 -2.1818 -0.3759 -0.3759 0.8592 0.8592 1.4459 1.4459 2.0791 2.0791 2.3992 2.3992 3.1170 3.1170 5.9763 5.9763 10.1013 10.1013 10.2273 10.2273 10.3878 10.3878 k = 0.2333 0.4041-0.0000 ( 3513 PWs) bands (ev): -7.9815 -7.9815 -7.6531 -7.6531 -2.5893 -2.5893 -2.5378 -2.5378 -2.2625 -2.2625 -2.2044 -2.2044 -2.1822 -2.1822 -0.3491 -0.3491 0.8613 0.8613 1.4330 1.4330 2.1234 2.1234 2.4381 2.4381 3.1671 3.1671 6.0088 6.0088 10.0461 10.0461 10.1636 10.1636 10.3396 10.3396 k = 0.2267 0.3926-0.0000 ( 3509 PWs) bands (ev): -8.0047 -8.0047 -7.6516 -7.6516 -2.5905 -2.5905 -2.5385 -2.5385 -2.2635 -2.2635 -2.2056 -2.2056 -2.1828 -2.1828 -0.3218 -0.3218 0.8668 0.8668 1.4219 1.4219 2.1696 2.1696 2.4791 2.4791 3.2165 3.2165 6.0424 6.0424 9.9900 9.9900 10.0958 10.0958 10.2927 10.2927 k = 0.2200 0.3811-0.0000 ( 3515 PWs) bands (ev): -8.0285 -8.0285 -7.6507 -7.6507 -2.5917 -2.5917 -2.5394 -2.5394 -2.2645 -2.2645 -2.2069 -2.2069 -2.1835 -2.1835 -0.2944 -0.2944 0.8759 0.8759 1.4136 1.4136 2.2173 2.2173 2.5215 2.5215 3.2651 3.2651 6.0768 6.0768 9.9320 9.9320 10.0260 10.0260 10.2477 10.2477 k = 0.2133 0.3695-0.0000 ( 3517 PWs) bands (ev): -8.0527 -8.0527 -7.6504 -7.6504 -2.5928 -2.5928 -2.5406 -2.5406 -2.2655 -2.2655 -2.2083 -2.2083 -2.1844 -2.1844 -0.2674 -0.2674 0.8887 0.8887 1.4094 1.4094 2.2663 2.2663 2.5649 2.5649 3.3126 3.3126 6.1119 6.1119 9.8708 9.8708 9.9566 9.9566 10.2049 10.2049 k = 0.2067 0.3580-0.0000 ( 3525 PWs) bands (ev): -8.0772 -8.0772 -7.6506 -7.6506 -2.5939 -2.5939 -2.5420 -2.5420 -2.2665 -2.2665 -2.2099 -2.2099 -2.1854 -2.1854 -0.2415 -0.2415 0.9054 0.9054 1.4101 1.4101 2.3161 2.3161 2.6090 2.6090 3.3590 3.3590 6.1475 6.1475 9.8048 9.8048 9.8897 9.8897 10.1648 10.1648 k = 0.2000 0.3464-0.0000 ( 3515 PWs) bands (ev): -8.1021 -8.1021 -7.6513 -7.6513 -2.5948 -2.5948 -2.5436 -2.5436 -2.2674 -2.2674 -2.2116 -2.2116 -2.1865 -2.1865 -0.2173 -0.2173 0.9260 0.9260 1.4163 1.4163 2.3665 2.3665 2.6532 2.6532 3.4041 3.4041 6.1833 6.1833 9.7337 9.7337 9.8258 9.8258 10.1280 10.1280 k = 0.1933 0.3349-0.0000 ( 3527 PWs) bands (ev): -8.1272 -8.1272 -7.6526 -7.6526 -2.5957 -2.5957 -2.5455 -2.5455 -2.2684 -2.2684 -2.2133 -2.2133 -2.1878 -2.1878 -0.1955 -0.1955 0.9510 0.9510 1.4285 1.4285 2.4171 2.4171 2.6974 2.6974 3.4478 3.4478 6.2189 6.2189 9.6585 9.6585 9.7642 9.7642 10.0946 10.0946 k = 0.1867 0.3233-0.0000 ( 3527 PWs) bands (ev): -8.1524 -8.1524 -7.6544 -7.6544 -2.5966 -2.5966 -2.5476 -2.5476 -2.2695 -2.2695 -2.2151 -2.2151 -2.1892 -2.1892 -0.1766 -0.1766 0.9807 0.9807 1.4471 1.4471 2.4678 2.4678 2.7413 2.7413 3.4899 3.4899 6.2542 6.2542 9.5811 9.5811 9.7032 9.7032 10.0648 10.0648 k = 0.1800 0.3118-0.0000 ( 3521 PWs) bands (ev): -8.1775 -8.1775 -7.6566 -7.6566 -2.5974 -2.5974 -2.5498 -2.5498 -2.2706 -2.2706 -2.2169 -2.2169 -2.1906 -2.1906 -0.1610 -0.1610 1.0155 1.0155 1.4721 1.4721 2.5182 2.5182 2.7847 2.7847 3.5305 3.5305 6.2886 6.2886 9.5028 9.5028 9.6418 9.6418 10.0386 10.0386 k = 0.1733 0.3002-0.0000 ( 3527 PWs) bands (ev): -8.2027 -8.2027 -7.6593 -7.6593 -2.5981 -2.5981 -2.5522 -2.5522 -2.2718 -2.2718 -2.2187 -2.2187 -2.1920 -2.1920 -0.1492 -0.1492 1.0558 1.0558 1.5033 1.5033 2.5683 2.5683 2.8274 2.8274 3.5693 3.5693 6.3218 6.3218 9.4250 9.4250 9.5792 9.5792 10.0157 10.0157 k = 0.1667 0.2887-0.0000 ( 3529 PWs) bands (ev): -8.2276 -8.2276 -7.6623 -7.6623 -2.5989 -2.5989 -2.5547 -2.5547 -2.2731 -2.2731 -2.2205 -2.2205 -2.1935 -2.1935 -0.1413 -0.1413 1.1017 1.1017 1.5405 1.5405 2.6177 2.6177 2.8692 2.8692 3.6064 3.6064 6.3532 6.3532 9.3485 9.3485 9.5152 9.5152 9.9956 9.9956 k = 0.1600 0.2771-0.0000 ( 3529 PWs) bands (ev): -8.2524 -8.2524 -7.6657 -7.6657 -2.5996 -2.5996 -2.5574 -2.5574 -2.2746 -2.2746 -2.2222 -2.2222 -2.1950 -2.1950 -0.1372 -0.1372 1.1533 1.1533 1.5832 1.5832 2.6664 2.6664 2.9101 2.9101 3.6416 3.6416 6.3822 6.3822 9.2745 9.2745 9.4496 9.4496 9.9775 9.9775 k = 0.1533 0.2656-0.0000 ( 3537 PWs) bands (ev): -8.2768 -8.2768 -7.6694 -7.6694 -2.6004 -2.6004 -2.5601 -2.5601 -2.2763 -2.2763 -2.2237 -2.2237 -2.1964 -2.1964 -0.1366 -0.1366 1.2106 1.2106 1.6310 1.6310 2.7143 2.7143 2.9499 2.9499 3.6750 3.6750 6.4081 6.4081 9.2038 9.2038 9.3823 9.3823 9.9606 9.9606 k = 0.1467 0.2540-0.0000 ( 3533 PWs) bands (ev): -8.3007 -8.3007 -7.6733 -7.6733 -2.6011 -2.6011 -2.5629 -2.5629 -2.2781 -2.2781 -2.2252 -2.2252 -2.1979 -2.1979 -0.1394 -0.1394 1.2734 1.2734 1.6834 1.6834 2.7612 2.7612 2.9886 2.9886 3.7065 3.7065 6.4299 6.4299 9.1374 9.1374 9.3134 9.3134 9.9441 9.9441 k = 0.1400 0.2425-0.0000 ( 3533 PWs) bands (ev): -8.3242 -8.3242 -7.6775 -7.6775 -2.6019 -2.6019 -2.5657 -2.5657 -2.2801 -2.2801 -2.2265 -2.2265 -2.1993 -2.1993 -0.1450 -0.1450 1.3412 1.3412 1.7398 1.7398 2.8072 2.8072 3.0260 3.0260 3.7361 3.7361 6.4468 6.4468 9.0764 9.0764 9.2429 9.2429 9.9271 9.9271 k = 0.1333 0.2309-0.0000 ( 3539 PWs) bands (ev): -8.3471 -8.3471 -7.6819 -7.6819 -2.6026 -2.6026 -2.5685 -2.5685 -2.2822 -2.2822 -2.2276 -2.2276 -2.2007 -2.2007 -0.1531 -0.1531 1.4136 1.4136 1.7997 1.7997 2.8522 2.8522 3.0623 3.0623 3.7638 3.7638 6.4577 6.4577 9.0217 9.0217 9.1710 9.1710 9.9088 9.9088 k = 0.1267 0.2194-0.0000 ( 3537 PWs) bands (ev): -8.3694 -8.3694 -7.6864 -7.6864 -2.6034 -2.6034 -2.5713 -2.5713 -2.2845 -2.2845 -2.2286 -2.2286 -2.2020 -2.2020 -0.1631 -0.1631 1.4901 1.4901 1.8624 1.8624 2.8962 2.8962 3.0973 3.0973 3.7896 3.7896 6.4616 6.4616 8.9740 8.9740 9.0983 9.0983 9.8884 9.8884 k = 0.1200 0.2078-0.0000 ( 3541 PWs) bands (ev): -8.3909 -8.3909 -7.6910 -7.6910 -2.6042 -2.6042 -2.5741 -2.5741 -2.2869 -2.2869 -2.2294 -2.2294 -2.2033 -2.2033 -0.1746 -0.1746 1.5700 1.5700 1.9275 1.9275 2.9393 2.9393 3.1310 3.1310 3.8136 3.8136 6.4576 6.4576 8.9324 8.9324 9.0265 9.0265 9.8656 9.8656 k = 0.1133 0.1963-0.0000 ( 3549 PWs) bands (ev): -8.4117 -8.4117 -7.6957 -7.6957 -2.6050 -2.6050 -2.5767 -2.5767 -2.2894 -2.2894 -2.2301 -2.2301 -2.2045 -2.2045 -0.1872 -0.1872 1.6526 1.6526 1.9943 1.9943 2.9815 2.9815 3.1637 3.1637 3.8357 3.8357 6.4449 6.4449 8.8910 8.8910 8.9627 8.9627 9.8400 9.8400 k = 0.1067 0.1848-0.0000 ( 3545 PWs) bands (ev): -8.4316 -8.4316 -7.7003 -7.7003 -2.6059 -2.6059 -2.5793 -2.5793 -2.2919 -2.2919 -2.2307 -2.2307 -2.2057 -2.2057 -0.2005 -0.2005 1.7373 1.7373 2.0622 2.0622 3.0232 3.0232 3.1952 3.1952 3.8560 3.8560 6.4228 6.4228 8.8335 8.8335 8.9239 8.9239 9.8118 9.8118 k = 0.1000 0.1732-0.0000 ( 3533 PWs) bands (ev): -8.4506 -8.4506 -7.7049 -7.7049 -2.6067 -2.6067 -2.5817 -2.5817 -2.2945 -2.2945 -2.2311 -2.2311 -2.2067 -2.2067 -0.2142 -0.2142 1.8231 1.8231 2.1305 2.1305 3.0642 3.0642 3.2259 3.2259 3.8745 3.8745 6.3911 6.3911 8.7597 8.7597 8.9109 8.9109 9.7814 9.7814 k = 0.0933 0.1617-0.0000 ( 3537 PWs) bands (ev): -8.4687 -8.4687 -7.7094 -7.7094 -2.6077 -2.6077 -2.5840 -2.5840 -2.2971 -2.2971 -2.2314 -2.2314 -2.2077 -2.2077 -0.2279 -0.2279 1.9092 1.9092 2.1988 2.1988 3.1049 3.1049 3.2557 3.2557 3.8913 3.8913 6.3500 6.3500 8.6796 8.6796 8.9141 8.9141 9.7493 9.7493 k = 0.0867 0.1501-0.0000 ( 3531 PWs) bands (ev): -8.4857 -8.4857 -7.7138 -7.7138 -2.6086 -2.6086 -2.5861 -2.5861 -2.2996 -2.2996 -2.2317 -2.2317 -2.2087 -2.2087 -0.2416 -0.2416 1.9946 1.9946 2.2662 2.2662 3.1454 3.1454 3.2851 3.2851 3.9064 3.9064 6.3000 6.3000 8.5970 8.5970 8.9296 8.9296 9.7162 9.7162 k = 0.0800 0.1386-0.0000 ( 3525 PWs) bands (ev): -8.5017 -8.5017 -7.7181 -7.7181 -2.6095 -2.6095 -2.5881 -2.5881 -2.3020 -2.3020 -2.2318 -2.2318 -2.2095 -2.2095 -0.2549 -0.2549 2.0782 2.0782 2.3324 2.3324 3.1858 3.1858 3.3141 3.3141 3.9200 3.9200 6.2419 6.2419 8.5135 8.5135 8.9557 8.9557 9.6828 9.6828 k = 0.0733 0.1270-0.0000 ( 3523 PWs) bands (ev): -8.5165 -8.5165 -7.7221 -7.7221 -2.6104 -2.6104 -2.5899 -2.5899 -2.3044 -2.3044 -2.2319 -2.2319 -2.2103 -2.2103 -0.2676 -0.2676 2.1589 2.1589 2.3967 2.3967 3.2261 3.2261 3.3430 3.3430 3.9320 3.9320 6.1771 6.1771 8.4304 8.4304 8.9907 8.9907 9.6501 9.6501 k = 0.0667 0.1155-0.0000 ( 3531 PWs) bands (ev): -8.5302 -8.5302 -7.7260 -7.7260 -2.6114 -2.6114 -2.5915 -2.5915 -2.3067 -2.3067 -2.2321 -2.2321 -2.2110 -2.2110 -0.2796 -0.2796 2.2353 2.2353 2.4585 2.4585 3.2662 3.2662 3.3722 3.3722 3.9426 3.9426 6.1068 6.1068 8.3487 8.3487 9.0332 9.0332 9.6187 9.6187 k = 0.0600 0.1039-0.0000 ( 3523 PWs) bands (ev): -8.5427 -8.5427 -7.7295 -7.7295 -2.6124 -2.6124 -2.5929 -2.5929 -2.3088 -2.3088 -2.2321 -2.2321 -2.2116 -2.2116 -0.2908 -0.2908 2.3063 2.3063 2.5175 2.5175 3.3057 3.3057 3.4021 3.4021 3.9518 3.9518 6.0330 6.0330 8.2695 8.2695 9.0812 9.0812 9.5894 9.5894 k = 0.0533 0.0924-0.0000 ( 3527 PWs) bands (ev): -8.5540 -8.5540 -7.7328 -7.7328 -2.6133 -2.6133 -2.5942 -2.5942 -2.3108 -2.3108 -2.2321 -2.2321 -2.2122 -2.2122 -0.3011 -0.3011 2.3706 2.3706 2.5730 2.5730 3.3442 3.3442 3.4327 3.4327 3.9599 3.9599 5.9572 5.9572 8.1940 8.1940 9.1329 9.1329 9.5628 9.5628 k = 0.0467 0.0808-0.0000 ( 3535 PWs) bands (ev): -8.5640 -8.5640 -7.7357 -7.7357 -2.6142 -2.6142 -2.5953 -2.5953 -2.3126 -2.3126 -2.2322 -2.2322 -2.2127 -2.2127 -0.3103 -0.3103 2.4273 2.4273 2.6244 2.6244 3.3807 3.3807 3.4642 3.4642 3.9670 3.9670 5.8817 5.8817 8.1236 8.1236 9.1859 9.1859 9.5395 9.5395 k = 0.0400 0.0693-0.0000 ( 3547 PWs) bands (ev): -8.5728 -8.5728 -7.7383 -7.7383 -2.6150 -2.6150 -2.5962 -2.5962 -2.3142 -2.3142 -2.2322 -2.2322 -2.2132 -2.2132 -0.3185 -0.3185 2.4761 2.4761 2.6711 2.6711 3.4146 3.4146 3.4962 3.4962 3.9733 3.9733 5.8086 5.8086 8.0593 8.0593 9.2376 9.2376 9.5204 9.5204 k = 0.0333 0.0577-0.0000 ( 3551 PWs) bands (ev): -8.5802 -8.5802 -7.7406 -7.7406 -2.6157 -2.6157 -2.5970 -2.5970 -2.3155 -2.3155 -2.2322 -2.2322 -2.2135 -2.2135 -0.3255 -0.3255 2.5166 2.5166 2.7120 2.7120 3.4450 3.4450 3.5275 3.5275 3.9789 3.9789 5.7403 5.7403 8.0025 8.0025 9.2850 9.2850 9.5064 9.5064 k = 0.0267 0.0462-0.0000 ( 3553 PWs) bands (ev): -8.5863 -8.5863 -7.7424 -7.7424 -2.6163 -2.6163 -2.5976 -2.5976 -2.3167 -2.3167 -2.2322 -2.2322 -2.2138 -2.2138 -0.3313 -0.3313 2.5491 2.5491 2.7465 2.7465 3.4713 3.4713 3.5566 3.5566 3.9840 3.9840 5.6792 5.6792 7.9542 7.9542 9.3245 9.3245 9.4987 9.4987 k = 0.0200 0.0346-0.0000 ( 3553 PWs) bands (ev): -8.5911 -8.5911 -7.7439 -7.7439 -2.6168 -2.6168 -2.5980 -2.5980 -2.3176 -2.3176 -2.2322 -2.2322 -2.2140 -2.2140 -0.3358 -0.3358 2.5738 2.5738 2.7739 2.7739 3.4929 3.4929 3.5816 3.5816 3.9885 3.9885 5.6280 5.6280 7.9155 7.9155 9.3531 9.3531 9.4982 9.4982 k = 0.0133 0.0231-0.0000 ( 3557 PWs) bands (ev): -8.5945 -8.5945 -7.7449 -7.7449 -2.6172 -2.6172 -2.5983 -2.5983 -2.3182 -2.3182 -2.2322 -2.2322 -2.2142 -2.2142 -0.3390 -0.3390 2.5912 2.5912 2.7937 2.7937 3.5091 3.5091 3.6007 3.6007 3.9922 3.9922 5.5893 5.5893 7.8872 7.8872 9.3699 9.3699 9.5034 9.5034 k = 0.0067 0.0115-0.0000 ( 3561 PWs) bands (ev): -8.5966 -8.5966 -7.7456 -7.7456 -2.6174 -2.6174 -2.5985 -2.5985 -2.3186 -2.3186 -2.2322 -2.2322 -2.2143 -2.2143 -0.3410 -0.3410 2.6015 2.6015 2.8056 2.8056 3.5191 3.5191 3.6127 3.6127 3.9948 3.9948 5.5650 5.5650 7.8700 7.8700 9.3776 9.3776 9.5097 9.5097 k = 0.0000 0.0000 0.0000 ( 3561 PWs) bands (ev): -8.5972 -8.5972 -7.7458 -7.7458 -2.6175 -2.6175 -2.5986 -2.5986 -2.3187 -2.3187 -2.2322 -2.2322 -2.2143 -2.2143 -0.3417 -0.3417 2.6049 2.6049 2.8096 2.8096 3.5226 3.5226 3.6168 3.6168 3.9956 3.9956 5.5567 5.5567 7.8642 7.8642 9.3798 9.3798 9.5124 9.5124 k = 0.0000 0.0000 0.0000 ( 3561 PWs) bands (ev): -8.5972 -8.5972 -7.7458 -7.7458 -2.6175 -2.6175 -2.5986 -2.5986 -2.3187 -2.3187 -2.2322 -2.2322 -2.2143 -2.2143 -0.3417 -0.3417 2.6049 2.6049 2.8096 2.8096 3.5226 3.5226 3.6168 3.6168 3.9956 3.9956 5.5567 5.5567 7.8642 7.8642 9.3798 9.3798 9.5124 9.5124 k = 0.0000 0.0000 0.0130 ( 3561 PWs) bands (ev): -8.5966 -8.5966 -7.7467 -7.7467 -2.6175 -2.6175 -2.5986 -2.5986 -2.3187 -2.3187 -2.2322 -2.2322 -2.2143 -2.2143 -0.3394 -0.3394 2.6032 2.6032 2.8105 2.8105 3.5219 3.5219 3.6175 3.6175 3.9881 3.9881 5.5637 5.5637 7.8645 7.8645 9.3786 9.3786 9.5110 9.5110 k = 0.0000 0.0000 0.0260 ( 3561 PWs) bands (ev): -8.5948 -8.5948 -7.7494 -7.7494 -2.6175 -2.6175 -2.5985 -2.5985 -2.3185 -2.3185 -2.2322 -2.2322 -2.2142 -2.2142 -0.3326 -0.3326 2.5982 2.5982 2.8130 2.8130 3.5201 3.5201 3.6197 3.6197 3.9659 3.9659 5.5840 5.5840 7.8654 7.8654 9.3750 9.3750 9.5070 9.5070 k = 0.0000 0.0000 0.0390 ( 3561 PWs) bands (ev): -8.5918 -8.5918 -7.7539 -7.7539 -2.6174 -2.6174 -2.5984 -2.5984 -2.3182 -2.3182 -2.2322 -2.2322 -2.2141 -2.2141 -0.3212 -0.3212 2.5899 2.5899 2.8169 2.8169 3.5172 3.5172 3.6231 3.6231 3.9304 3.9304 5.6163 5.6163 7.8668 7.8668 9.3692 9.3692 9.5004 9.5004 k = 0.0000 0.0000 0.0520 ( 3549 PWs) bands (ev): -8.5876 -8.5876 -7.7601 -7.7601 -2.6174 -2.6174 -2.5982 -2.5982 -2.3178 -2.3178 -2.2322 -2.2322 -2.2138 -2.2138 -0.3054 -0.3054 2.5785 2.5785 2.8220 2.8220 3.5136 3.5136 3.6275 3.6275 3.8838 3.8838 5.6589 5.6589 7.8687 7.8687 9.3612 9.3612 9.4913 9.4913 k = 0.0000 0.0000 0.0650 ( 3549 PWs) bands (ev): -8.5822 -8.5822 -7.7680 -7.7680 -2.6174 -2.6174 -2.5980 -2.5980 -2.3173 -2.3173 -2.2322 -2.2322 -2.2136 -2.2136 -0.2853 -0.2853 2.5641 2.5641 2.8281 2.8281 3.5093 3.5093 3.6327 3.6327 3.8281 3.8281 5.7096 5.7096 7.8712 7.8712 9.3512 9.3512 9.4800 9.4800 k = 0.0000 0.0000 0.0780 ( 3543 PWs) bands (ev): -8.5757 -8.5757 -7.7776 -7.7776 -2.6174 -2.6174 -2.5977 -2.5977 -2.3167 -2.3167 -2.2322 -2.2322 -2.2133 -2.2133 -0.2608 -0.2608 2.5467 2.5467 2.8348 2.8348 3.5047 3.5047 3.6385 3.6385 3.7658 3.7658 5.7665 5.7665 7.8741 7.8741 9.3395 9.3395 9.4668 9.4668 k = 0.0000 0.0000 0.0910 ( 3531 PWs) bands (ev): -8.5680 -8.5680 -7.7887 -7.7887 -2.6173 -2.6173 -2.5974 -2.5974 -2.3161 -2.3161 -2.2322 -2.2322 -2.2130 -2.2130 -0.2322 -0.2322 2.5261 2.5261 2.8420 2.8420 3.4999 3.4999 3.6446 3.6446 3.6989 3.6989 5.8277 5.8277 7.8773 7.8773 9.3262 9.3262 9.4518 9.4518 k = 0.0000 0.0000 0.1040 ( 3519 PWs) bands (ev): -8.5593 -8.5593 -7.8013 -7.8013 -2.6173 -2.6173 -2.5971 -2.5971 -2.3154 -2.3154 -2.2322 -2.2322 -2.2126 -2.2126 -0.1996 -0.1996 2.5022 2.5022 2.8494 2.8494 3.4950 3.4950 3.6295 3.6295 3.6510 3.6510 5.8916 5.8916 7.8809 7.8809 9.3117 9.3117 9.4355 9.4355 k = 0.0000 0.0000 0.1170 ( 3525 PWs) bands (ev): -8.5495 -8.5495 -7.8152 -7.8152 -2.6172 -2.6172 -2.5968 -2.5968 -2.3147 -2.3147 -2.2322 -2.2322 -2.2122 -2.2122 -0.1632 -0.1632 2.4747 2.4747 2.8569 2.8569 3.4900 3.4900 3.5594 3.5594 3.6575 3.6575 5.9570 5.9570 7.8847 7.8847 9.2962 9.2962 9.4180 9.4180 k = 0.0000 0.0000 0.1300 ( 3512 PWs) bands (ev): -8.5387 -8.5387 -7.8303 -7.8303 -2.6172 -2.6172 -2.5965 -2.5965 -2.3139 -2.3139 -2.2322 -2.2322 -2.2118 -2.2118 -0.1231 -0.1231 2.4433 2.4433 2.8644 2.8644 3.4852 3.4852 3.4901 3.4901 3.6640 3.6640 6.0228 6.0228 7.8886 7.8886 9.2800 9.2800 9.3998 9.3998 k = 0.0000 0.0000 0.1430 ( 3512 PWs) bands (ev): -8.5270 -8.5270 -7.8466 -7.8466 -2.6172 -2.6172 -2.5962 -2.5962 -2.3131 -2.3131 -2.2322 -2.2322 -2.2114 -2.2114 -0.0797 -0.0797 2.4077 2.4077 2.8719 2.8719 3.4231 3.4231 3.4806 3.4806 3.6705 3.6705 6.0879 6.0879 7.8927 7.8927 9.2633 9.2633 9.3812 9.3812 k = 0.0000 0.0000 0.1560 ( 3518 PWs) bands (ev): -8.5145 -8.5145 -7.8637 -7.8637 -2.6171 -2.6171 -2.5958 -2.5958 -2.3123 -2.3123 -2.2322 -2.2322 -2.2109 -2.2109 -0.0333 -0.0333 2.3677 2.3677 2.8791 2.8791 3.3596 3.3596 3.4761 3.4761 3.6767 3.6767 6.1517 6.1517 7.8967 7.8967 9.2466 9.2466 9.3624 9.3624 k = 0.0000 0.0000 0.1690 ( 3518 PWs) bands (ev): -8.5011 -8.5011 -7.8817 -7.8817 -2.6171 -2.6171 -2.5955 -2.5955 -2.3116 -2.3116 -2.2322 -2.2322 -2.2105 -2.2105 0.0158 0.0158 2.3232 2.3232 2.8861 2.8861 3.3007 3.3007 3.4718 3.4718 3.6828 3.6828 6.2133 6.2133 7.9006 7.9006 9.2299 9.2299 9.3438 9.3438 k = 0.0000 0.0000 0.1820 ( 3530 PWs) bands (ev): -8.4871 -8.4871 -7.9003 -7.9003 -2.6171 -2.6171 -2.5952 -2.5952 -2.3109 -2.3109 -2.2323 -2.2323 -2.2101 -2.2101 0.0672 0.0672 2.2743 2.2743 2.8929 2.8929 3.2470 3.2470 3.4679 3.4679 3.6886 3.6886 6.2723 6.2723 7.9044 7.9044 9.2136 9.2136 9.3256 9.3256 k = 0.0000 0.0000 0.1950 ( 3536 PWs) bands (ev): -8.4726 -8.4726 -7.9194 -7.9194 -2.6171 -2.6171 -2.5950 -2.5950 -2.3102 -2.3102 -2.2323 -2.2323 -2.2097 -2.2097 0.1202 0.1202 2.2215 2.2215 2.8993 2.8993 3.1989 3.1989 3.4642 3.4642 3.6941 3.6941 6.3281 6.3281 7.9080 7.9080 9.1979 9.1979 9.3081 9.3081 k = 0.0000 0.0000 0.2080 ( 3548 PWs) bands (ev): -8.4577 -8.4577 -7.9386 -7.9386 -2.6171 -2.6171 -2.5947 -2.5947 -2.3095 -2.3095 -2.2323 -2.2323 -2.2094 -2.2094 0.1744 0.1744 2.1656 2.1656 2.9053 2.9053 3.1566 3.1566 3.4608 3.4608 3.6991 3.6991 6.3801 6.3801 7.9113 7.9113 9.1831 9.1831 9.2916 9.2916 k = 0.0000 0.0000 0.2209 ( 3542 PWs) bands (ev): -8.4426 -8.4426 -7.9577 -7.9577 -2.6170 -2.6170 -2.5945 -2.5945 -2.3089 -2.3089 -2.2323 -2.2323 -2.2090 -2.2090 0.2289 0.2289 2.1077 2.1077 2.9110 2.9110 3.1200 3.1200 3.4577 3.4577 3.7038 3.7038 6.4280 6.4280 7.9142 7.9142 9.1693 9.1693 9.2762 9.2762 k = 0.0000 0.0000 0.2339 ( 3542 PWs) bands (ev): -8.4275 -8.4275 -7.9765 -7.9765 -2.6170 -2.6170 -2.5942 -2.5942 -2.3083 -2.3083 -2.2323 -2.2323 -2.2087 -2.2087 0.2828 0.2828 2.0491 2.0491 2.9163 2.9163 3.0888 3.0888 3.4550 3.4550 3.7080 3.7080 6.4713 6.4713 7.9168 7.9168 9.1567 9.1567 9.2622 9.2622 k = 0.0000 0.0000 0.2469 ( 3542 PWs) bands (ev): -8.4128 -8.4128 -7.9945 -7.9945 -2.6170 -2.6170 -2.5940 -2.5940 -2.3079 -2.3079 -2.2323 -2.2323 -2.2084 -2.2084 0.3350 0.3350 1.9916 1.9916 2.9213 2.9213 3.0626 3.0626 3.4526 3.4526 3.7118 3.7118 6.5098 6.5098 7.9191 7.9191 9.1454 9.1454 9.2497 9.2497 k = 0.0000 0.0000 0.2599 ( 3530 PWs) bands (ev): -8.3989 -8.3989 -8.0113 -8.0113 -2.6170 -2.6170 -2.5938 -2.5938 -2.3074 -2.3074 -2.2323 -2.2323 -2.2081 -2.2081 0.3839 0.3839 1.9371 1.9371 2.9258 2.9258 3.0409 3.0409 3.4505 3.4505 3.7150 3.7150 6.5429 6.5429 7.9209 7.9209 9.1357 9.1357 9.2389 9.2389 k = 0.0000 0.0000 0.2729 ( 3512 PWs) bands (ev): -8.3861 -8.3861 -8.0265 -8.0265 -2.6169 -2.6169 -2.5936 -2.5936 -2.3070 -2.3070 -2.2323 -2.2323 -2.2078 -2.2078 0.4281 0.4281 1.8877 1.8877 2.9300 2.9300 3.0233 3.0233 3.4489 3.4489 3.7176 3.7176 6.5705 6.5705 7.9224 7.9224 9.1276 9.1276 9.2299 9.2299 k = 0.0000 0.0000 0.2859 ( 3518 PWs) bands (ev): -8.3752 -8.3752 -8.0393 -8.0393 -2.6169 -2.6169 -2.5935 -2.5935 -2.3068 -2.3068 -2.2323 -2.2323 -2.2076 -2.2076 0.4655 0.4655 1.8457 1.8457 2.9337 2.9337 3.0096 3.0096 3.4476 3.4476 3.7197 3.7197 6.5922 6.5922 7.9236 7.9236 9.1211 9.1211 9.2228 9.2228 k = 0.0000 0.0000 0.2989 ( 3518 PWs) bands (ev): -8.3668 -8.3668 -8.0492 -8.0492 -2.6169 -2.6169 -2.5934 -2.5934 -2.3066 -2.3066 -2.2323 -2.2323 -2.2075 -2.2075 0.4942 0.4942 1.8135 1.8135 2.9368 2.9368 2.9995 2.9995 3.4466 3.4466 3.7212 3.7212 6.6079 6.6079 7.9243 7.9243 9.1165 9.1165 9.2177 9.2177 k = 0.0000 0.0000 0.3119 ( 3530 PWs) bands (ev): -8.3614 -8.3614 -8.0554 -8.0554 -2.6169 -2.6169 -2.5934 -2.5934 -2.3065 -2.3065 -2.2323 -2.2323 -2.2075 -2.2075 0.5123 0.5123 1.7932 1.7932 2.9389 2.9389 2.9933 2.9933 3.4461 3.4461 3.7221 3.7221 6.6174 6.6174 7.9248 7.9248 9.1137 9.1137 9.2146 9.2146 k = 0.0000 0.0000 0.3249 ( 3530 PWs) bands (ev): -8.3595 -8.3595 -8.0576 -8.0576 -2.6169 -2.6169 -2.5934 -2.5934 -2.3064 -2.3064 -2.2323 -2.2323 -2.2074 -2.2074 0.5185 0.5185 1.7863 1.7863 2.9397 2.9397 2.9912 2.9912 3.4459 3.4459 3.7224 3.7224 6.6205 6.6205 7.9250 7.9250 9.1128 9.1128 9.2135 9.2135 k = 0.0000 0.0000 0.3249 ( 3530 PWs) bands (ev): -8.3595 -8.3595 -8.0576 -8.0576 -2.6169 -2.6169 -2.5934 -2.5934 -2.3064 -2.3064 -2.2323 -2.2323 -2.2074 -2.2074 0.5185 0.5185 1.7863 1.7863 2.9397 2.9397 2.9912 2.9912 3.4459 3.4459 3.7224 3.7224 6.6205 6.6205 7.9250 7.9250 9.1128 9.1128 9.2135 9.2135 k = 0.0116 0.0067 0.3249 ( 3530 PWs) bands (ev): -8.3589 -8.3589 -8.0572 -8.0572 -2.6168 -2.6168 -2.5934 -2.5934 -2.3063 -2.3063 -2.2323 -2.2323 -2.2074 -2.2074 0.5175 0.5175 1.7863 1.7863 2.9381 2.9381 2.9875 2.9875 3.4449 3.4449 3.7189 3.7189 6.6200 6.6200 7.9311 7.9311 9.1153 9.1153 9.2153 9.2153 k = 0.0233 0.0134 0.3249 ( 3536 PWs) bands (ev): -8.3571 -8.3571 -8.0560 -8.0560 -2.6167 -2.6167 -2.5933 -2.5933 -2.3061 -2.3061 -2.2324 -2.2324 -2.2074 -2.2074 0.5144 0.5144 1.7864 1.7864 2.9331 2.9331 2.9769 2.9769 3.4418 3.4418 3.7085 3.7085 6.6183 6.6183 7.9492 7.9492 9.1231 9.1231 9.2208 9.2208 k = 0.0349 0.0201 0.3249 ( 3532 PWs) bands (ev): -8.3540 -8.3540 -8.0541 -8.0541 -2.6165 -2.6165 -2.5931 -2.5931 -2.3058 -2.3058 -2.2325 -2.2325 -2.2073 -2.2073 0.5093 0.5093 1.7864 1.7864 2.9244 2.9244 2.9598 2.9598 3.4366 3.4366 3.6917 3.6917 6.6154 6.6154 7.9788 7.9788 9.1363 9.1363 9.2304 9.2304 k = 0.0465 0.0269 0.3249 ( 3532 PWs) bands (ev): -8.3497 -8.3497 -8.0514 -8.0514 -2.6162 -2.6162 -2.5928 -2.5928 -2.3052 -2.3052 -2.2326 -2.2326 -2.2071 -2.2071 0.5021 0.5021 1.7863 1.7863 2.9102 2.9102 2.9385 2.9385 3.4293 3.4293 3.6692 3.6692 6.6108 6.6108 8.0186 8.0186 9.1550 9.1550 9.2447 9.2447 k = 0.0581 0.0336 0.3249 ( 3536 PWs) bands (ev): -8.3443 -8.3443 -8.0480 -8.0480 -2.6158 -2.6158 -2.5925 -2.5925 -2.3045 -2.3045 -2.2328 -2.2328 -2.2069 -2.2069 0.4928 0.4928 1.7857 1.7857 2.8867 2.8867 2.9175 2.9175 3.4197 3.4197 3.6421 3.6421 6.6042 6.6042 8.0676 8.0676 9.1799 9.1799 9.2640 9.2640 k = 0.0698 0.0403 0.3249 ( 3532 PWs) bands (ev): -8.3376 -8.3376 -8.0439 -8.0439 -2.6152 -2.6152 -2.5921 -2.5921 -2.3037 -2.3037 -2.2330 -2.2330 -2.2067 -2.2067 0.4813 0.4813 1.7845 1.7845 2.8525 2.8525 2.8990 2.8990 3.4073 3.4073 3.6116 3.6116 6.5953 6.5953 8.1241 8.1241 9.2114 9.2114 9.2887 9.2887 k = 0.0814 0.0470 0.3249 ( 3536 PWs) bands (ev): -8.3298 -8.3298 -8.0390 -8.0390 -2.6147 -2.6147 -2.5916 -2.5916 -2.3027 -2.3027 -2.2332 -2.2332 -2.2064 -2.2064 0.4676 0.4676 1.7821 1.7821 2.8108 2.8108 2.8806 2.8806 3.3919 3.3919 3.5793 3.5793 6.5835 6.5835 8.1865 8.1865 9.2502 9.2502 9.3191 9.3191 k = 0.0930 0.0537 0.3249 ( 3536 PWs) bands (ev): -8.3209 -8.3209 -8.0335 -8.0335 -2.6140 -2.6140 -2.5911 -2.5911 -2.3016 -2.3016 -2.2335 -2.2335 -2.2060 -2.2060 0.4516 0.4516 1.7782 1.7782 2.7640 2.7640 2.8613 2.8613 3.3726 3.3726 3.5467 3.5467 6.5684 6.5684 8.2531 8.2531 9.2970 9.2970 9.3552 9.3552 k = 0.1047 0.0604 0.3249 ( 3540 PWs) bands (ev): -8.3109 -8.3109 -8.0273 -8.0273 -2.6133 -2.6133 -2.5904 -2.5904 -2.3004 -2.3004 -2.2337 -2.2337 -2.2056 -2.2056 0.4333 0.4333 1.7721 1.7721 2.7138 2.7138 2.8409 2.8409 3.3489 3.3489 3.5157 3.5157 6.5498 6.5498 8.3222 8.3222 9.3514 9.3514 9.3972 9.3972 k = 0.1163 0.0671 0.3249 ( 3530 PWs) bands (ev): -8.2998 -8.2998 -8.0205 -8.0205 -2.6125 -2.6125 -2.5896 -2.5896 -2.2990 -2.2990 -2.2340 -2.2340 -2.2052 -2.2052 0.4127 0.4127 1.7631 1.7631 2.6614 2.6614 2.8195 2.8195 3.3203 3.3203 3.4875 3.4875 6.5274 6.5274 8.3922 8.3922 9.4113 9.4113 9.4471 9.4471 k = 0.1279 0.0738 0.3249 ( 3526 PWs) bands (ev): -8.2877 -8.2877 -8.0130 -8.0130 -2.6117 -2.6117 -2.5887 -2.5887 -2.2976 -2.2976 -2.2342 -2.2342 -2.2047 -2.2047 0.3897 0.3897 1.7503 1.7503 2.6085 2.6085 2.7974 2.7974 3.2871 3.2871 3.4627 3.4627 6.5013 6.5013 8.4619 8.4619 9.4708 9.4708 9.5096 9.5096 k = 0.1395 0.0806 0.3249 ( 3534 PWs) bands (ev): -8.2746 -8.2746 -8.0050 -8.0050 -2.6108 -2.6108 -2.5877 -2.5877 -2.2961 -2.2961 -2.2345 -2.2345 -2.2041 -2.2041 0.3643 0.3643 1.7328 1.7328 2.5563 2.5563 2.7749 2.7749 3.2504 3.2504 3.4410 3.4410 6.4714 6.4714 8.5298 8.5298 9.5273 9.5273 9.5852 9.5852 k = 0.1512 0.0873 0.3249 ( 3542 PWs) bands (ev): -8.2606 -8.2606 -7.9965 -7.9965 -2.6100 -2.6100 -2.5866 -2.5866 -2.2945 -2.2945 -2.2347 -2.2347 -2.2035 -2.2035 0.3366 0.3366 1.7095 1.7095 2.5065 2.5065 2.7524 2.7524 3.2113 3.2113 3.4218 3.4218 6.4380 6.4380 8.5950 8.5950 9.5838 9.5838 9.6685 9.6685 k = 0.1628 0.0940 0.3249 ( 3542 PWs) bands (ev): -8.2457 -8.2457 -7.9875 -7.9875 -2.6091 -2.6091 -2.5853 -2.5853 -2.2928 -2.2928 -2.2348 -2.2348 -2.2029 -2.2029 0.3064 0.3064 1.6796 1.6796 2.4603 2.4603 2.7303 2.7303 3.1712 3.1712 3.4045 3.4045 6.4014 6.4014 8.6564 8.6564 9.6413 9.6413 9.7543 9.7543 k = 0.1744 0.1007 0.3249 ( 3534 PWs) bands (ev): -8.2300 -8.2300 -7.9781 -7.9781 -2.6082 -2.6082 -2.5838 -2.5838 -2.2911 -2.2911 -2.2347 -2.2347 -2.2022 -2.2022 0.2740 0.2740 1.6425 1.6425 2.4187 2.4187 2.7091 2.7091 3.1309 3.1309 3.3887 3.3887 6.3621 6.3621 8.7129 8.7129 9.7000 9.7000 9.8378 9.8378 k = 0.1860 0.1074 0.3249 ( 3534 PWs) bands (ev): -8.2135 -8.2135 -7.9683 -7.9683 -2.6073 -2.6073 -2.5822 -2.5822 -2.2894 -2.2894 -2.2346 -2.2346 -2.2015 -2.2015 0.2394 0.2394 1.5980 1.5980 2.3823 2.3823 2.6890 2.6890 3.0912 3.0912 3.3739 3.3739 6.3204 6.3204 8.7637 8.7637 9.7593 9.7593 9.9140 9.9140 k = 0.1977 0.1141 0.3249 ( 3538 PWs) bands (ev): -8.1964 -8.1964 -7.9581 -7.9581 -2.6065 -2.6065 -2.5804 -2.5804 -2.2878 -2.2878 -2.2343 -2.2343 -2.2008 -2.2008 0.2027 0.2027 1.5464 1.5464 2.3511 2.3511 2.6703 2.6703 3.0527 3.0527 3.3600 3.3600 6.2768 6.2768 8.8079 8.8079 9.8187 9.8187 9.9778 9.9778 k = 0.2093 0.1208 0.3249 ( 3534 PWs) bands (ev): -8.1786 -8.1786 -7.9477 -7.9477 -2.6057 -2.6057 -2.5784 -2.5784 -2.2863 -2.2863 -2.2337 -2.2337 -2.2000 -2.2000 0.1640 0.1640 1.4883 1.4883 2.3246 2.3246 2.6534 2.6534 3.0158 3.0158 3.3470 3.3470 6.2318 6.2318 8.8447 8.8447 9.8771 9.8771 10.0266 10.0266 k = 0.2209 0.1276 0.3249 ( 3530 PWs) bands (ev): -8.1603 -8.1603 -7.9371 -7.9371 -2.6050 -2.6050 -2.5762 -2.5762 -2.2849 -2.2849 -2.2328 -2.2328 -2.1993 -2.1993 0.1237 0.1237 1.4248 1.4248 2.3022 2.3022 2.6384 2.6384 2.9808 2.9808 3.3349 3.3349 6.1858 6.1858 8.8737 8.8737 9.9332 9.9332 10.0606 10.0606 k = 0.2326 0.1343 0.3249 ( 3526 PWs) bands (ev): -8.1415 -8.1415 -7.9262 -7.9262 -2.6043 -2.6043 -2.5739 -2.5739 -2.2837 -2.2837 -2.2316 -2.2316 -2.1985 -2.1985 0.0818 0.0818 1.3570 1.3570 2.2829 2.2829 2.6254 2.6254 2.9479 2.9479 3.3237 3.3237 6.1394 6.1394 8.8946 8.8946 9.9836 9.9836 10.0844 10.0844 k = 0.2442 0.1410 0.3249 ( 3526 PWs) bands (ev): -8.1224 -8.1224 -7.9153 -7.9153 -2.6038 -2.6038 -2.5714 -2.5714 -2.2827 -2.2827 -2.2301 -2.2301 -2.1977 -2.1977 0.0387 0.0387 1.2861 1.2861 2.2658 2.2658 2.6145 2.6145 2.9173 2.9173 3.3133 3.3133 6.0928 6.0928 8.9077 8.9077 10.0205 10.0205 10.1080 10.1080 k = 0.2558 0.1477 0.3249 ( 3528 PWs) bands (ev): -8.1030 -8.1030 -7.9044 -7.9044 -2.6032 -2.6032 -2.5688 -2.5688 -2.2819 -2.2819 -2.2283 -2.2283 -2.1970 -2.1970 -0.0054 -0.0054 1.2132 1.2132 2.2504 2.2504 2.6056 2.6056 2.8891 2.8891 3.3040 3.3040 6.0465 6.0465 8.9135 8.9135 10.0342 10.0342 10.1428 10.1428 k = 0.2674 0.1544 0.3249 ( 3528 PWs) bands (ev): -8.0833 -8.0833 -7.8935 -7.8935 -2.6028 -2.6028 -2.5660 -2.5660 -2.2814 -2.2814 -2.2260 -2.2260 -2.1963 -2.1963 -0.0501 -0.0501 1.1392 1.1392 2.2359 2.2359 2.5985 2.5985 2.8635 2.8635 3.2958 3.2958 6.0008 6.0008 8.9128 8.9128 10.0279 10.0279 10.1863 10.1863 k = 0.2791 0.1611 0.3249 ( 3528 PWs) bands (ev): -8.0636 -8.0636 -7.8826 -7.8826 -2.6024 -2.6024 -2.5631 -2.5631 -2.2811 -2.2811 -2.2234 -2.2234 -2.1956 -2.1956 -0.0952 -0.0952 1.0649 1.0649 2.2220 2.2220 2.5931 2.5931 2.8404 2.8404 3.2886 3.2886 5.9560 5.9560 8.9065 8.9065 10.0086 10.0086 10.2317 10.2317 k = 0.2907 0.1678 0.3249 ( 3536 PWs) bands (ev): -8.0438 -8.0438 -7.8720 -7.8720 -2.6021 -2.6021 -2.5602 -2.5602 -2.2810 -2.2810 -2.2205 -2.2205 -2.1949 -2.1949 -0.1403 -0.1403 0.9910 0.9910 2.2083 2.2083 2.5891 2.5891 2.8199 2.8199 3.2826 3.2826 5.9124 5.9124 8.8956 8.8956 9.9798 9.9798 10.2758 10.2758 k = 0.3023 0.1745 0.3249 ( 3522 PWs) bands (ev): -8.0241 -8.0241 -7.8616 -7.8616 -2.6018 -2.6018 -2.5571 -2.5571 -2.2811 -2.2811 -2.2172 -2.2172 -2.1943 -2.1943 -0.1851 -0.1851 0.9182 0.9182 2.1948 2.1948 2.5863 2.5863 2.8017 2.8017 3.2778 3.2778 5.8702 5.8702 8.8813 8.8813 9.9431 9.9431 10.3173 10.3173 k = 0.3140 0.1813 0.3249 ( 3510 PWs) bands (ev): -8.0046 -8.0046 -7.8515 -7.8515 -2.6016 -2.6016 -2.5540 -2.5540 -2.2814 -2.2814 -2.2136 -2.2136 -2.1936 -2.1936 -0.2293 -0.2293 0.8471 0.8471 2.1812 2.1812 2.5845 2.5845 2.7858 2.7858 3.2742 3.2742 5.8297 5.8297 8.8644 8.8644 9.9000 9.9000 10.3553 10.3553 k = 0.3256 0.1880 0.3249 ( 3516 PWs) bands (ev): -7.9854 -7.9854 -7.8418 -7.8418 -2.6014 -2.6014 -2.5510 -2.5510 -2.2818 -2.2818 -2.2099 -2.2099 -2.1930 -2.1930 -0.2725 -0.2725 0.7780 0.7780 2.1678 2.1678 2.5837 2.5837 2.7720 2.7720 3.2718 3.2718 5.7910 5.7910 8.8457 8.8457 9.8521 9.8521 10.3888 10.3888 k = 0.3372 0.1947 0.3249 ( 3516 PWs) bands (ev): -7.9666 -7.9666 -7.8325 -7.8325 -2.6013 -2.6013 -2.5480 -2.5480 -2.2823 -2.2823 -2.2060 -2.2060 -2.1925 -2.1925 -0.3144 -0.3144 0.7114 0.7114 2.1544 2.1544 2.5835 2.5835 2.7600 2.7600 3.2704 3.2704 5.7544 5.7544 8.8260 8.8260 9.8010 9.8010 10.4156 10.4156 k = 0.3488 0.2014 0.3249 ( 3524 PWs) bands (ev): -7.9483 -7.9483 -7.8238 -7.8238 -2.6013 -2.6013 -2.5450 -2.5450 -2.2829 -2.2829 -2.2021 -2.2021 -2.1919 -2.1919 -0.3547 -0.3547 0.6477 0.6477 2.1412 2.1412 2.5840 2.5840 2.7495 2.7495 3.2701 3.2701 5.7198 5.7198 8.8058 8.8058 9.7481 9.7481 10.4302 10.4302 k = 0.3605 0.2081 0.3249 ( 3526 PWs) bands (ev): -7.9305 -7.9305 -7.8157 -7.8157 -2.6013 -2.6013 -2.5422 -2.5422 -2.2835 -2.2835 -2.1983 -2.1983 -2.1912 -2.1912 -0.3932 -0.3932 0.5872 0.5872 2.1283 2.1283 2.5852 2.5852 2.7404 2.7404 3.2707 3.2707 5.6876 5.6876 8.7857 8.7857 9.6949 9.6949 10.4248 10.4248 k = 0.3721 0.2148 0.3249 ( 3526 PWs) bands (ev): -7.9134 -7.9134 -7.8083 -7.8083 -2.6013 -2.6013 -2.5395 -2.5395 -2.2842 -2.2842 -2.1951 -2.1951 -2.1899 -2.1899 -0.4296 -0.4296 0.5303 0.5303 2.1158 2.1158 2.5868 2.5868 2.7324 2.7324 3.2721 3.2721 5.6578 5.6578 8.7660 8.7660 9.6427 9.6427 10.4043 10.4043 k = 0.3837 0.2215 0.3249 ( 3522 PWs) bands (ev): -7.8970 -7.8970 -7.8016 -7.8016 -2.6014 -2.6014 -2.5369 -2.5369 -2.2849 -2.2849 -2.1931 -2.1931 -2.1874 -2.1874 -0.4636 -0.4636 0.4772 0.4772 2.1039 2.1039 2.5889 2.5889 2.7253 2.7253 3.2740 3.2740 5.6304 5.6304 8.7472 8.7472 9.5924 9.5924 10.3787 10.3787 k = 0.3953 0.2283 0.3249 ( 3526 PWs) bands (ev): -7.8816 -7.8816 -7.7958 -7.7958 -2.6015 -2.6015 -2.5346 -2.5346 -2.2855 -2.2855 -2.1922 -2.1922 -2.1841 -2.1841 -0.4950 -0.4950 0.4283 0.4283 2.0926 2.0926 2.5915 2.5915 2.7188 2.7188 3.2764 3.2764 5.6055 5.6055 8.7294 8.7294 9.5449 9.5449 10.3524 10.3524 k = 0.4070 0.2350 0.3249 ( 3522 PWs) bands (ev): -7.8670 -7.8670 -7.7908 -7.7908 -2.6015 -2.6015 -2.5324 -2.5324 -2.2861 -2.2861 -2.1917 -2.1917 -2.1805 -2.1805 -0.5236 -0.5236 0.3838 0.3838 2.0822 2.0822 2.5943 2.5943 2.7130 2.7130 3.2791 3.2791 5.5833 5.5833 8.7129 8.7129 9.5009 9.5009 10.3271 10.3271 k = 0.4186 0.2417 0.3249 ( 3510 PWs) bands (ev): -7.8535 -7.8535 -7.7867 -7.7867 -2.6016 -2.6016 -2.5304 -2.5304 -2.2866 -2.2866 -2.1914 -2.1914 -2.1770 -2.1770 -0.5492 -0.5492 0.3439 0.3439 2.0728 2.0728 2.5974 2.5974 2.7077 2.7077 3.2820 3.2820 5.5636 5.5636 8.6979 8.6979 9.4610 9.4610 10.3036 10.3036 k = 0.4302 0.2484 0.3249 ( 3508 PWs) bands (ev): -7.8410 -7.8410 -7.7837 -7.7837 -2.6017 -2.6017 -2.5287 -2.5287 -2.2872 -2.2872 -2.1912 -2.1912 -2.1738 -2.1738 -0.5717 -0.5717 0.3088 0.3088 2.0643 2.0643 2.6006 2.6006 2.7029 2.7029 3.2848 3.2848 5.5465 5.5465 8.6845 8.6845 9.4256 9.4256 10.2824 10.2824 k = 0.4419 0.2551 0.3249 ( 3512 PWs) bands (ev): -7.8297 -7.8297 -7.7817 -7.7817 -2.6018 -2.6018 -2.5273 -2.5273 -2.2876 -2.2876 -2.1911 -2.1911 -2.1709 -2.1709 -0.5910 -0.5910 0.2788 0.2788 2.0570 2.0570 2.6037 2.6037 2.6986 2.6986 3.2874 3.2874 5.5321 5.5321 8.6730 8.6730 9.3952 9.3952 10.2640 10.2640 k = 0.4535 0.2618 0.3249 ( 3520 PWs) bands (ev): -7.8196 -7.8196 -7.7807 -7.7807 -2.6019 -2.6019 -2.5261 -2.5261 -2.2880 -2.2880 -2.1910 -2.1910 -2.1685 -2.1685 -0.6069 -0.6069 0.2540 0.2540 2.0510 2.0510 2.6066 2.6066 2.6949 2.6949 3.2897 3.2897 5.5203 5.5203 8.6633 8.6633 9.3700 9.3700 10.2485 10.2485 k = 0.4651 0.2685 0.3249 ( 3518 PWs) bands (ev): -7.8108 -7.8108 -7.7809 -7.7809 -2.6020 -2.6020 -2.5251 -2.5251 -2.2883 -2.2883 -2.1909 -2.1909 -2.1665 -2.1665 -0.6194 -0.6194 0.2346 0.2346 2.0462 2.0462 2.6091 2.6091 2.6917 2.6917 3.2916 3.2916 5.5111 5.5111 8.6557 8.6557 9.3502 9.3502 10.2362 10.2362 k = 0.4767 0.2752 0.3249 ( 3518 PWs) bands (ev): -7.8035 -7.8035 -7.7820 -7.7820 -2.6021 -2.6021 -2.5245 -2.5245 -2.2885 -2.2885 -2.1909 -2.1909 -2.1651 -2.1651 -0.6283 -0.6283 0.2206 0.2206 2.0427 2.0427 2.6111 2.6111 2.6894 2.6894 3.2930 3.2930 5.5046 5.5046 8.6502 8.6502 9.3359 9.3359 10.2273 10.2273 k = 0.4884 0.2820 0.3249 ( 3522 PWs) bands (ev): -7.7980 -7.7980 -7.7838 -7.7838 -2.6021 -2.6021 -2.5241 -2.5241 -2.2886 -2.2886 -2.1909 -2.1909 -2.1642 -2.1642 -0.6337 -0.6337 0.2122 0.2122 2.0406 2.0406 2.6124 2.6124 2.6879 2.6879 3.2939 3.2939 5.5006 5.5006 8.6468 8.6468 9.3273 9.3273 10.2219 10.2219 k = 0.5000 0.2887 0.3249 ( 3524 PWs) bands (ev): -7.7956 -7.7956 -7.7849 -7.7849 -2.6021 -2.6021 -2.5239 -2.5239 -2.2886 -2.2886 -2.1909 -2.1909 -2.1640 -2.1640 -0.6355 -0.6355 0.2094 0.2094 2.0399 2.0399 2.6129 2.6129 2.6874 2.6874 3.2942 3.2942 5.4993 5.4993 8.6457 8.6457 9.3245 9.3245 10.2201 10.2201 k = 0.5000 0.2887 0.3249 ( 3524 PWs) bands (ev): -7.7956 -7.7956 -7.7849 -7.7849 -2.6021 -2.6021 -2.5239 -2.5239 -2.2886 -2.2886 -2.1909 -2.1909 -2.1640 -2.1640 -0.6355 -0.6355 0.2094 0.2094 2.0399 2.0399 2.6129 2.6129 2.6874 2.6874 3.2942 3.2942 5.4993 5.4993 8.6457 8.6457 9.3245 9.3245 10.2201 10.2201 k = 0.4933 0.3002 0.3249 ( 3520 PWs) bands (ev): -7.7954 -7.7954 -7.7847 -7.7847 -2.6020 -2.6020 -2.5240 -2.5240 -2.2885 -2.2885 -2.1909 -2.1909 -2.1640 -2.1640 -0.6348 -0.6348 0.2104 0.2104 2.0336 2.0336 2.5786 2.5786 2.7191 2.7191 3.2961 3.2961 5.5043 5.5043 8.6500 8.6500 9.3272 9.3272 10.2204 10.2204 k = 0.4867 0.3118 0.3249 ( 3520 PWs) bands (ev): -7.7949 -7.7949 -7.7841 -7.7841 -2.6017 -2.6017 -2.5241 -2.5241 -2.2880 -2.2880 -2.1909 -2.1909 -2.1642 -2.1642 -0.6326 -0.6326 0.2133 0.2133 2.0148 2.0148 2.5207 2.5207 2.7692 2.7692 3.3016 3.3016 5.5189 5.5189 8.6627 8.6627 9.3357 9.3357 10.2204 10.2204 k = 0.4800 0.3233 0.3249 ( 3508 PWs) bands (ev): -7.7940 -7.7940 -7.7830 -7.7830 -2.6011 -2.6011 -2.5242 -2.5242 -2.2871 -2.2871 -2.1910 -2.1910 -2.1646 -2.1646 -0.6291 -0.6291 0.2183 0.2183 1.9841 1.9841 2.4583 2.4583 2.8190 2.8190 3.3103 3.3103 5.5430 5.5430 8.6833 8.6833 9.3500 9.3500 10.2178 10.2178 k = 0.4733 0.3349 0.3249 ( 3512 PWs) bands (ev): -7.7928 -7.7928 -7.7817 -7.7817 -2.6003 -2.6003 -2.5245 -2.5245 -2.2860 -2.2860 -2.1911 -2.1911 -2.1650 -2.1650 -0.6242 -0.6242 0.2252 0.2252 1.9425 1.9425 2.3940 2.3940 2.8658 2.8658 3.3218 3.3218 5.5761 5.5761 8.7110 8.7110 9.3706 9.3706 10.2087 10.2087 k = 0.4667 0.3464 0.3249 ( 3506 PWs) bands (ev): -7.7912 -7.7912 -7.7799 -7.7799 -2.5992 -2.5992 -2.5248 -2.5248 -2.2846 -2.2846 -2.1912 -2.1912 -2.1657 -2.1657 -0.6180 -0.6180 0.2340 0.2340 1.8911 1.8911 2.3289 2.3289 2.9092 2.9092 3.3353 3.3353 5.6174 5.6174 8.7444 8.7444 9.3981 9.3981 10.1879 10.1879 k = 0.4600 0.3580 0.3249 ( 3506 PWs) bands (ev): -7.7893 -7.7893 -7.7778 -7.7778 -2.5980 -2.5980 -2.5252 -2.5252 -2.2829 -2.2829 -2.1913 -2.1913 -2.1664 -2.1664 -0.6104 -0.6104 0.2446 0.2446 1.8316 1.8316 2.2631 2.2631 2.9492 2.9492 3.3503 3.3503 5.6662 5.6662 8.7822 8.7822 9.4332 9.4332 10.1520 10.1520 k = 0.4533 0.3695 0.3249 ( 3510 PWs) bands (ev): -7.7872 -7.7872 -7.7754 -7.7754 -2.5966 -2.5966 -2.5257 -2.5257 -2.2809 -2.2809 -2.1915 -2.1915 -2.1673 -2.1673 -0.6016 -0.6016 0.2571 0.2571 1.7655 1.7655 2.1968 2.1968 2.9859 2.9859 3.3660 3.3660 5.7213 5.7213 8.8227 8.8227 9.4764 9.4764 10.1009 10.1009 k = 0.4467 0.3811 0.3249 ( 3502 PWs) bands (ev): -7.7847 -7.7847 -7.7727 -7.7727 -2.5949 -2.5949 -2.5263 -2.5263 -2.2786 -2.2786 -2.1917 -2.1917 -2.1683 -2.1683 -0.5916 -0.5916 0.2713 0.2713 1.6944 1.6944 2.1300 2.1300 3.0195 3.0195 3.3819 3.3819 5.7819 5.7819 8.8643 8.8643 9.5282 9.5282 10.0379 10.0379 k = 0.4400 0.3926 0.3249 ( 3502 PWs) bands (ev): -7.7820 -7.7820 -7.7698 -7.7698 -2.5931 -2.5931 -2.5270 -2.5270 -2.2761 -2.2761 -2.1919 -2.1919 -2.1694 -2.1694 -0.5804 -0.5804 0.2871 0.2871 1.6200 1.6200 2.0628 2.0628 3.0503 3.0503 3.3976 3.3976 5.8467 5.8467 8.9054 8.9054 9.5883 9.5883 9.9673 9.9673 k = 0.4333 0.4041 0.3249 ( 3502 PWs) bands (ev): -7.7791 -7.7791 -7.7666 -7.7666 -2.5911 -2.5911 -2.5277 -2.5277 -2.2734 -2.2734 -2.1921 -2.1921 -2.1706 -2.1706 -0.5682 -0.5682 0.3044 0.3044 1.5436 1.5436 1.9952 1.9952 3.0787 3.0787 3.4128 3.4128 5.9145 5.9145 8.9450 8.9450 9.6546 9.6546 9.8942 9.8942 k = 0.4267 0.4157 0.3249 ( 3502 PWs) bands (ev): -7.7760 -7.7760 -7.7633 -7.7633 -2.5890 -2.5890 -2.5285 -2.5285 -2.2705 -2.2705 -2.1924 -2.1924 -2.1719 -2.1719 -0.5550 -0.5550 0.3231 0.3231 1.4665 1.4665 1.9276 1.9276 3.1049 3.1049 3.4271 3.4271 5.9842 5.9842 8.9821 8.9821 9.7142 9.7142 9.8335 9.8335 k = 0.4200 0.4272 0.3249 ( 3502 PWs) bands (ev): -7.7727 -7.7727 -7.7599 -7.7599 -2.5867 -2.5867 -2.5294 -2.5294 -2.2675 -2.2675 -2.1926 -2.1926 -2.1733 -2.1733 -0.5411 -0.5411 0.3430 0.3430 1.3900 1.3900 1.8602 1.8602 3.1291 3.1291 3.4406 3.4406 6.0545 6.0545 9.0163 9.0163 9.7000 9.7000 9.8527 9.8527 k = 0.4133 0.4388 0.3249 ( 3502 PWs) bands (ev): -7.7693 -7.7693 -7.7565 -7.7565 -2.5843 -2.5843 -2.5304 -2.5304 -2.2643 -2.2643 -2.1929 -2.1929 -2.1748 -2.1748 -0.5265 -0.5265 0.3638 0.3638 1.3150 1.3150 1.7933 1.7933 3.1514 3.1514 3.4530 3.4530 6.1242 6.1242 9.0475 9.0475 9.6322 9.6322 9.9312 9.9312 k = 0.4067 0.4503 0.3249 ( 3506 PWs) bands (ev): -7.7659 -7.7659 -7.7530 -7.7530 -2.5818 -2.5818 -2.5316 -2.5316 -2.2610 -2.2610 -2.1932 -2.1932 -2.1763 -2.1763 -0.5115 -0.5115 0.3854 0.3854 1.2425 1.2425 1.7275 1.7275 3.1721 3.1721 3.4643 3.4643 6.1923 6.1923 9.0756 9.0756 9.5593 9.5593 10.0194 10.0194 k = 0.4000 0.4619 0.3249 ( 3508 PWs) bands (ev): -7.7623 -7.7623 -7.7496 -7.7496 -2.5793 -2.5793 -2.5327 -2.5327 -2.2577 -2.2577 -2.1935 -2.1935 -2.1779 -2.1779 -0.4963 -0.4963 0.4073 0.4073 1.1734 1.1734 1.6634 1.6634 3.1911 3.1911 3.4747 3.4747 6.2576 6.2576 9.1006 9.1006 9.4886 9.4886 10.1080 10.1080 k = 0.3933 0.4734 0.3249 ( 3508 PWs) bands (ev): -7.7588 -7.7588 -7.7464 -7.7464 -2.5766 -2.5766 -2.5340 -2.5340 -2.2544 -2.2544 -2.1938 -2.1938 -2.1795 -2.1795 -0.4812 -0.4812 0.4291 0.4291 1.1087 1.1087 1.6014 1.6014 3.2085 3.2085 3.4839 3.4839 6.3191 6.3191 9.1224 9.1224 9.4223 9.4223 10.1920 10.1920 k = 0.3867 0.4850 0.3249 ( 3512 PWs) bands (ev): -7.7553 -7.7553 -7.7433 -7.7433 -2.5740 -2.5740 -2.5354 -2.5354 -2.2512 -2.2512 -2.1941 -2.1941 -2.1810 -2.1810 -0.4665 -0.4665 0.4504 0.4504 1.0493 1.0493 1.5422 1.5422 3.2243 3.2243 3.4922 3.4922 6.3759 6.3759 9.1408 9.1408 9.3620 9.3620 10.2670 10.2670 k = 0.3800 0.4965 0.3249 ( 3512 PWs) bands (ev): -7.7519 -7.7519 -7.7405 -7.7405 -2.5713 -2.5713 -2.5368 -2.5368 -2.2481 -2.2481 -2.1944 -2.1944 -2.1825 -2.1825 -0.4524 -0.4524 0.4705 0.4705 0.9960 0.9960 1.4866 1.4866 3.2384 3.2384 3.4995 3.4995 6.4271 6.4271 9.1556 9.1556 9.3086 9.3086 10.3293 10.3293 k = 0.3733 0.5081 0.3249 ( 3516 PWs) bands (ev): -7.7487 -7.7487 -7.7381 -7.7381 -2.5687 -2.5687 -2.5383 -2.5383 -2.2451 -2.2451 -2.1948 -2.1948 -2.1839 -2.1839 -0.4394 -0.4394 0.4887 0.4887 0.9498 0.9498 1.4355 1.4355 3.2509 3.2509 3.5058 3.5058 6.4721 6.4721 9.1665 9.1665 9.2631 9.2631 10.3765 10.3765 k = 0.3667 0.5196 0.3249 ( 3518 PWs) bands (ev): -7.7456 -7.7456 -7.7360 -7.7360 -2.5662 -2.5662 -2.5398 -2.5398 -2.2424 -2.2424 -2.1952 -2.1952 -2.1851 -2.1851 -0.4279 -0.4279 0.5042 0.5042 0.9113 0.9113 1.3897 1.3897 3.2616 3.2616 3.5111 3.5111 6.5102 6.5102 9.1730 9.1730 9.2267 9.2267 10.4086 10.4086 k = 0.3600 0.5312 0.3249 ( 3514 PWs) bands (ev): -7.7427 -7.7427 -7.7344 -7.7344 -2.5638 -2.5638 -2.5414 -2.5414 -2.2401 -2.2401 -2.1955 -2.1955 -2.1862 -2.1862 -0.4181 -0.4181 0.5165 0.5165 0.8810 0.8810 1.3503 1.3503 3.2705 3.2705 3.5156 3.5156 6.5413 6.5413 9.1733 9.1733 9.2013 9.2013 10.4277 10.4277 k = 0.3533 0.5427 0.3249 ( 3514 PWs) bands (ev): -7.7401 -7.7401 -7.7334 -7.7334 -2.5617 -2.5617 -2.5428 -2.5428 -2.2381 -2.2381 -2.1959 -2.1959 -2.1870 -2.1870 -0.4103 -0.4103 0.5251 0.5251 0.8589 0.8589 1.3184 1.3184 3.2776 3.2776 3.5190 3.5190 6.5650 6.5650 9.1658 9.1658 9.1889 9.1889 10.4375 10.4375 k = 0.3467 0.5543 0.3249 ( 3514 PWs) bands (ev): -7.7377 -7.7377 -7.7329 -7.7329 -2.5599 -2.5599 -2.5441 -2.5441 -2.2367 -2.2367 -2.1961 -2.1961 -2.1876 -2.1876 -0.4048 -0.4048 0.5304 0.5304 0.8443 0.8443 1.2949 1.2949 3.2827 3.2827 3.5216 3.5216 6.5815 6.5815 9.1580 9.1580 9.1821 9.1821 10.4417 10.4417 k = 0.3400 0.5658 0.3249 ( 3518 PWs) bands (ev): -7.7358 -7.7358 -7.7332 -7.7332 -2.5587 -2.5587 -2.5450 -2.5450 -2.2358 -2.2358 -2.1962 -2.1962 -2.1880 -2.1880 -0.4016 -0.4016 0.5329 0.5329 0.8363 0.8363 1.2806 1.2806 3.2857 3.2857 3.5231 3.5231 6.5911 6.5911 9.1566 9.1566 9.1747 9.1747 10.4431 10.4431 k = 0.3333 0.5774 0.3249 ( 3510 PWs) bands (ev): -7.7345 -7.7345 -7.7338 -7.7338 -2.5582 -2.5582 -2.5453 -2.5453 -2.2355 -2.2355 -2.1962 -2.1962 -2.1881 -2.1881 -0.4005 -0.4005 0.5336 0.5336 0.8338 0.8338 1.2758 1.2758 3.2868 3.2868 3.5236 3.5236 6.5942 6.5942 9.1601 9.1601 9.1682 9.1682 10.4433 10.4433 k = 0.3333 0.5774 0.3249 ( 3510 PWs) bands (ev): -7.7345 -7.7345 -7.7338 -7.7338 -2.5582 -2.5582 -2.5453 -2.5453 -2.2355 -2.2355 -2.1962 -2.1962 -2.1881 -2.1881 -0.4005 -0.4005 0.5336 0.5336 0.8338 0.8338 1.2758 1.2758 3.2868 3.2868 3.5236 3.5236 6.5942 6.5942 9.1601 9.1601 9.1682 9.1682 10.4433 10.4433 k = 0.3267 0.5658 0.3249 ( 3514 PWs) bands (ev): -7.7360 -7.7360 -7.7330 -7.7330 -2.5586 -2.5586 -2.5450 -2.5450 -2.2358 -2.2358 -2.1962 -2.1962 -2.1880 -2.1880 -0.4015 -0.4015 0.5331 0.5331 0.8362 0.8362 1.2804 1.2804 3.2857 3.2857 3.5231 3.5231 6.5913 6.5913 9.1522 9.1522 9.1792 9.1792 10.4432 10.4432 k = 0.3200 0.5543 0.3249 ( 3518 PWs) bands (ev): -7.7386 -7.7386 -7.7323 -7.7323 -2.5598 -2.5598 -2.5442 -2.5442 -2.2366 -2.2366 -2.1963 -2.1963 -2.1876 -2.1876 -0.4039 -0.4039 0.5319 0.5319 0.8437 0.8437 1.2937 1.2937 3.2826 3.2826 3.5214 3.5214 6.5833 6.5833 9.1401 9.1401 9.2004 9.2004 10.4426 10.4426 k = 0.3133 0.5427 0.3249 ( 3514 PWs) bands (ev): -7.7421 -7.7421 -7.7322 -7.7322 -2.5614 -2.5614 -2.5432 -2.5432 -2.2378 -2.2378 -2.1964 -2.1964 -2.1870 -2.1870 -0.4075 -0.4075 0.5303 0.5303 0.8566 0.8566 1.3146 1.3146 3.2775 3.2775 3.5186 3.5186 6.5709 6.5709 9.1273 9.1273 9.2286 9.2286 10.4412 10.4412 k = 0.3067 0.5312 0.3249 ( 3514 PWs) bands (ev): -7.7465 -7.7465 -7.7325 -7.7325 -2.5633 -2.5633 -2.5420 -2.5420 -2.2393 -2.2393 -2.1966 -2.1966 -2.1863 -2.1863 -0.4117 -0.4117 0.5285 0.5285 0.8753 0.8753 1.3420 1.3420 3.2704 3.2704 3.5146 3.5146 6.5548 6.5548 9.1148 9.1148 9.2626 9.2626 10.4379 10.4379 k = 0.3000 0.5196 0.3249 ( 3514 PWs) bands (ev): -7.7520 -7.7520 -7.7335 -7.7335 -2.5654 -2.5654 -2.5410 -2.5410 -2.2411 -2.2411 -2.1970 -2.1970 -2.1855 -2.1855 -0.4158 -0.4158 0.5269 0.5269 0.9001 0.9001 1.3747 1.3747 3.2615 3.2615 3.5093 3.5093 6.5359 6.5359 9.1032 9.1032 9.3020 9.3020 10.4321 10.4321 k = 0.2933 0.5081 0.3249 ( 3518 PWs) bands (ev): -7.7584 -7.7584 -7.7350 -7.7350 -2.5676 -2.5676 -2.5401 -2.5401 -2.2430 -2.2430 -2.1975 -2.1975 -2.1847 -2.1847 -0.4194 -0.4194 0.5261 0.5261 0.9307 0.9307 1.4118 1.4118 3.2507 3.2507 3.5027 3.5027 6.5149 6.5149 9.0930 9.0930 9.3458 9.3458 10.4227 10.4227 k = 0.2867 0.4965 0.3249 ( 3518 PWs) bands (ev): -7.7658 -7.7658 -7.7371 -7.7371 -2.5698 -2.5698 -2.5394 -2.5394 -2.2451 -2.2451 -2.1982 -2.1982 -2.1839 -2.1839 -0.4220 -0.4220 0.5268 0.5268 0.9668 0.9668 1.4524 1.4524 3.2383 3.2383 3.4948 3.4948 6.4924 6.4924 9.0848 9.0848 9.3934 9.3934 10.4095 10.4095 k = 0.2800 0.4850 0.3249 ( 3512 PWs) bands (ev): -7.7743 -7.7743 -7.7398 -7.7398 -2.5720 -2.5720 -2.5389 -2.5389 -2.2472 -2.2472 -2.1990 -2.1990 -2.1833 -2.1833 -0.4231 -0.4231 0.5295 0.5295 1.0080 1.0080 1.4958 1.4958 3.2243 3.2243 3.4856 3.4856 6.4691 6.4691 9.0788 9.0788 9.4441 9.4441 10.3923 10.3923 k = 0.2733 0.4734 0.3249 ( 3510 PWs) bands (ev): -7.7838 -7.7838 -7.7431 -7.7431 -2.5742 -2.5742 -2.5387 -2.5387 -2.2492 -2.2492 -2.2000 -2.2000 -2.1828 -2.1828 -0.4224 -0.4224 0.5348 0.5348 1.0536 1.0536 1.5413 1.5413 3.2090 3.2090 3.4751 3.4751 6.4455 6.4455 9.0752 9.0752 9.4974 9.4974 10.3714 10.3714 k = 0.2667 0.4619 0.3249 ( 3508 PWs) bands (ev): -7.7943 -7.7943 -7.7471 -7.7471 -2.5763 -2.5763 -2.5387 -2.5387 -2.2513 -2.2513 -2.2012 -2.2012 -2.1825 -2.1825 -0.4197 -0.4197 0.5431 0.5431 1.1031 1.1031 1.5887 1.5887 3.1924 3.1924 3.4635 3.4635 6.4220 6.4220 9.0742 9.0742 9.5526 9.5526 10.3473 10.3473 k = 0.2600 0.4503 0.3249 ( 3516 PWs) bands (ev): -7.8059 -7.8059 -7.7518 -7.7518 -2.5784 -2.5784 -2.5389 -2.5389 -2.2533 -2.2533 -2.2026 -2.2026 -2.1824 -2.1824 -0.4146 -0.4146 0.5549 0.5549 1.1560 1.1560 1.6373 1.6373 3.1749 3.1749 3.4509 3.4509 6.3990 6.3990 9.0756 9.0756 9.6090 9.6090 10.3210 10.3210 k = 0.2533 0.4388 0.3249 ( 3514 PWs) bands (ev): -7.8184 -7.8184 -7.7570 -7.7570 -2.5804 -2.5804 -2.5394 -2.5394 -2.2553 -2.2553 -2.2041 -2.2041 -2.1824 -2.1824 -0.4070 -0.4070 0.5705 0.5705 1.2117 1.2117 1.6869 1.6869 3.1565 3.1565 3.4372 3.4372 6.3769 6.3769 9.0793 9.0793 9.6662 9.6662 10.2934 10.2934 k = 0.2467 0.4272 0.3249 ( 3514 PWs) bands (ev): -7.8318 -7.8318 -7.7629 -7.7629 -2.5823 -2.5823 -2.5402 -2.5402 -2.2571 -2.2571 -2.2057 -2.2057 -2.1826 -2.1826 -0.3969 -0.3969 0.5899 0.5899 1.2697 1.2697 1.7372 1.7372 3.1375 3.1375 3.4229 3.4229 6.3560 6.3560 9.0851 9.0851 9.7234 9.7234 10.2654 10.2654 k = 0.2400 0.4157 0.3249 ( 3510 PWs) bands (ev): -7.8462 -7.8462 -7.7693 -7.7693 -2.5842 -2.5842 -2.5412 -2.5412 -2.2588 -2.2588 -2.2075 -2.2075 -2.1829 -2.1829 -0.3840 -0.3840 0.6133 0.6133 1.3298 1.3298 1.7879 1.7879 3.1182 3.1182 3.4079 3.4079 6.3364 6.3364 9.0924 9.0924 9.7800 9.7800 10.2383 10.2383 k = 0.2333 0.4041 0.3249 ( 3506 PWs) bands (ev): -7.8614 -7.8614 -7.7764 -7.7764 -2.5859 -2.5859 -2.5424 -2.5424 -2.2605 -2.2605 -2.2095 -2.2095 -2.1834 -2.1834 -0.3685 -0.3685 0.6408 0.6408 1.3913 1.3913 1.8387 1.8387 3.0987 3.0987 3.3926 3.3926 6.3185 6.3185 9.1008 9.1008 9.8351 9.8351 10.2129 10.2129 k = 0.2267 0.3926 0.3249 ( 3514 PWs) bands (ev): -7.8775 -7.8775 -7.7840 -7.7840 -2.5875 -2.5875 -2.5439 -2.5439 -2.2620 -2.2620 -2.2115 -2.2115 -2.1840 -2.1840 -0.3503 -0.3503 0.6723 0.6723 1.4539 1.4539 1.8895 1.8895 3.0793 3.0793 3.3771 3.3771 6.3023 6.3023 9.1097 9.1097 9.8877 9.8877 10.1905 10.1905 k = 0.2200 0.3811 0.3249 ( 3514 PWs) bands (ev): -7.8942 -7.8942 -7.7921 -7.7921 -2.5890 -2.5890 -2.5456 -2.5456 -2.2634 -2.2634 -2.2137 -2.2137 -2.1847 -2.1847 -0.3294 -0.3294 0.7079 0.7079 1.5172 1.5172 1.9400 1.9400 3.0603 3.0603 3.3618 3.3618 6.2881 6.2881 9.1182 9.1182 9.9364 9.9364 10.1724 10.1724 k = 0.2133 0.3695 0.3249 ( 3510 PWs) bands (ev): -7.9117 -7.9117 -7.8008 -7.8008 -2.5904 -2.5904 -2.5474 -2.5474 -2.2647 -2.2647 -2.2159 -2.2159 -2.1855 -2.1855 -0.3061 -0.3061 0.7472 0.7472 1.5808 1.5808 1.9899 1.9899 3.0420 3.0420 3.3470 3.3470 6.2759 6.2759 9.1257 9.1257 9.9790 9.9790 10.1605 10.1605 k = 0.2067 0.3580 0.3249 ( 3512 PWs) bands (ev): -7.9297 -7.9297 -7.8099 -7.8099 -2.5918 -2.5918 -2.5495 -2.5495 -2.2660 -2.2660 -2.2181 -2.2181 -2.1863 -2.1863 -0.2802 -0.2802 0.7903 0.7903 1.6443 1.6443 2.0393 2.0393 3.0246 3.0246 3.3329 3.3329 6.2659 6.2659 9.1313 9.1313 10.0126 10.0126 10.1572 10.1572 k = 0.2000 0.3464 0.3249 ( 3512 PWs) bands (ev): -7.9483 -7.9483 -7.8194 -7.8194 -2.5930 -2.5930 -2.5516 -2.5516 -2.2672 -2.2672 -2.2203 -2.2203 -2.1872 -2.1872 -0.2522 -0.2522 0.8369 0.8369 1.7071 1.7071 2.0879 2.0879 3.0085 3.0085 3.3199 3.3199 6.2582 6.2582 9.1343 9.1343 10.0345 10.0345 10.1643 10.1643 k = 0.1933 0.3349 0.3249 ( 3512 PWs) bands (ev): -7.9673 -7.9673 -7.8293 -7.8293 -2.5942 -2.5942 -2.5539 -2.5539 -2.2684 -2.2684 -2.2225 -2.2225 -2.1882 -2.1882 -0.2220 -0.2220 0.8868 0.8868 1.7690 1.7690 2.1355 2.1355 2.9940 2.9940 3.3083 3.3083 6.2528 6.2528 9.1338 9.1338 10.0461 10.0461 10.1794 10.1794 k = 0.1867 0.3233 0.3249 ( 3512 PWs) bands (ev): -7.9867 -7.9867 -7.8396 -7.8396 -2.5953 -2.5953 -2.5563 -2.5563 -2.2696 -2.2696 -2.2246 -2.2246 -2.1892 -2.1892 -0.1898 -0.1898 0.9397 0.9397 1.8293 1.8293 2.1821 2.1821 2.9815 2.9815 3.2983 3.2983 6.2499 6.2499 9.1294 9.1294 10.0518 10.0518 10.1967 10.1967 k = 0.1800 0.3118 0.3249 ( 3516 PWs) bands (ev): -8.0063 -8.0063 -7.8501 -7.8501 -2.5964 -2.5964 -2.5587 -2.5587 -2.2708 -2.2708 -2.2266 -2.2266 -2.1903 -2.1903 -0.1560 -0.1560 0.9953 0.9953 1.8877 1.8877 2.2276 2.2276 2.9714 2.9714 3.2903 3.2903 6.2495 6.2495 9.1206 9.1206 10.0551 10.0551 10.2109 10.2109 k = 0.1733 0.3002 0.3249 ( 3524 PWs) bands (ev): -8.0261 -8.0261 -7.8609 -7.8609 -2.5974 -2.5974 -2.5612 -2.5612 -2.2721 -2.2721 -2.2284 -2.2284 -2.1913 -2.1913 -0.1208 -0.1208 1.0532 1.0532 1.9437 1.9437 2.2720 2.2720 2.9641 2.9641 3.2844 3.2844 6.2516 6.2516 9.1073 9.1073 10.0574 10.0574 10.2190 10.2190 k = 0.1667 0.2887 0.3249 ( 3524 PWs) bands (ev): -8.0460 -8.0460 -7.8718 -7.8718 -2.5984 -2.5984 -2.5637 -2.5637 -2.2734 -2.2734 -2.2300 -2.2300 -2.1924 -2.1924 -0.0843 -0.0843 1.1129 1.1129 1.9970 1.9970 2.3151 2.3151 2.9602 2.9602 3.2808 3.2808 6.2562 6.2562 9.0894 9.0894 10.0582 10.0582 10.2198 10.2198 k = 0.1600 0.2771 0.3249 ( 3524 PWs) bands (ev): -8.0659 -8.0659 -7.8828 -7.8828 -2.5994 -2.5994 -2.5662 -2.5662 -2.2748 -2.2748 -2.2314 -2.2314 -2.1934 -2.1934 -0.0470 -0.0470 1.1740 1.1740 2.0474 2.0474 2.3570 2.3570 2.9601 2.9601 3.2796 3.2796 6.2634 6.2634 9.0670 9.0670 10.0559 10.0559 10.2133 10.2133 k = 0.1533 0.2656 0.3249 ( 3520 PWs) bands (ev): -8.0857 -8.0857 -7.8940 -7.8940 -2.6003 -2.6003 -2.5686 -2.5686 -2.2763 -2.2763 -2.2326 -2.2326 -2.1945 -2.1945 -0.0090 -0.0090 1.2358 1.2358 2.0946 2.0946 2.3975 2.3975 2.9642 2.9642 3.2809 3.2809 6.2732 6.2732 9.0403 9.0403 10.0477 10.0477 10.2004 10.2004 k = 0.1467 0.2540 0.3249 ( 3520 PWs) bands (ev): -8.1054 -8.1054 -7.9051 -7.9051 -2.6013 -2.6013 -2.5709 -2.5709 -2.2780 -2.2780 -2.2336 -2.2336 -2.1955 -2.1955 0.0293 0.0293 1.2977 1.2977 2.1389 2.1389 2.4366 2.4366 2.9728 2.9728 3.2847 3.2847 6.2854 6.2854 9.0097 9.0097 10.0308 10.0308 10.1826 10.1826 k = 0.1400 0.2425 0.3249 ( 3520 PWs) bands (ev): -8.1248 -8.1248 -7.9162 -7.9162 -2.6022 -2.6022 -2.5732 -2.5732 -2.2797 -2.2797 -2.2343 -2.2343 -2.1966 -2.1966 0.0676 0.0676 1.3588 1.3588 2.1806 2.1806 2.4742 2.4742 2.9863 2.9863 3.2909 3.2909 6.3000 6.3000 8.9753 8.9753 10.0030 10.0030 10.1600 10.1600 k = 0.1333 0.2309 0.3249 ( 3522 PWs) bands (ev): -8.1438 -8.1438 -7.9272 -7.9272 -2.6031 -2.6031 -2.5754 -2.5754 -2.2815 -2.2815 -2.2348 -2.2348 -2.1976 -2.1976 0.1056 0.1056 1.4184 1.4184 2.2203 2.2203 2.5103 2.5103 3.0046 3.0046 3.2993 3.2993 6.3168 6.3168 8.9374 8.9374 9.9643 9.9643 10.1310 10.1310 k = 0.1267 0.2194 0.3249 ( 3530 PWs) bands (ev): -8.1625 -8.1625 -7.9381 -7.9381 -2.6041 -2.6041 -2.5774 -2.5774 -2.2833 -2.2833 -2.2352 -2.2352 -2.1986 -2.1986 0.1431 0.1431 1.4754 1.4754 2.2589 2.2589 2.5450 2.5450 3.0276 3.0276 3.3098 3.3098 6.3357 6.3357 8.8961 8.8961 9.9161 9.9161 10.0927 10.0927 k = 0.1200 0.2078 0.3249 ( 3526 PWs) bands (ev): -8.1807 -8.1807 -7.9488 -7.9488 -2.6051 -2.6051 -2.5793 -2.5793 -2.2852 -2.2852 -2.2354 -2.2354 -2.1995 -2.1995 0.1796 0.1796 1.5289 1.5289 2.2974 2.2974 2.5784 2.5784 3.0548 3.0548 3.3221 3.3221 6.3564 6.3564 8.8516 8.8516 9.8610 9.8610 10.0435 10.0435 k = 0.1133 0.1963 0.3249 ( 3526 PWs) bands (ev): -8.1983 -8.1983 -7.9592 -7.9592 -2.6060 -2.6060 -2.5811 -2.5811 -2.2871 -2.2871 -2.2355 -2.2355 -2.2004 -2.2004 0.2151 0.2151 1.5779 1.5779 2.3367 2.3367 2.6106 2.6106 3.0856 3.0856 3.3362 3.3362 6.3785 6.3785 8.8040 8.8040 9.8009 9.8009 9.9837 9.9837 k = 0.1067 0.1848 0.3249 ( 3522 PWs) bands (ev): -8.2153 -8.2153 -7.9693 -7.9693 -2.6070 -2.6070 -2.5827 -2.5827 -2.2890 -2.2890 -2.2354 -2.2354 -2.2012 -2.2012 0.2491 0.2491 1.6216 1.6216 2.3779 2.3779 2.6419 2.6419 3.1193 3.1193 3.3518 3.3518 6.4017 6.4017 8.7532 8.7532 9.7379 9.7379 9.9150 9.9150 k = 0.1000 0.1732 0.3249 ( 3534 PWs) bands (ev): -8.2316 -8.2316 -7.9790 -7.9790 -2.6080 -2.6080 -2.5842 -2.5842 -2.2909 -2.2909 -2.2353 -2.2353 -2.2020 -2.2020 0.2816 0.2816 1.6594 1.6594 2.4215 2.4215 2.6723 2.6723 3.1550 3.1550 3.3688 3.3688 6.4257 6.4257 8.6991 8.6991 9.6737 9.6737 9.8402 9.8402 k = 0.0933 0.1617 0.3249 ( 3530 PWs) bands (ev): -8.2471 -8.2471 -7.9884 -7.9884 -2.6089 -2.6089 -2.5856 -2.5856 -2.2927 -2.2927 -2.2351 -2.2351 -2.2028 -2.2028 0.3123 0.3123 1.6913 1.6913 2.4677 2.4677 2.7019 2.7019 3.1919 3.1919 3.3874 3.3874 6.4498 6.4498 8.6418 8.6418 9.6096 9.6096 9.7621 9.7621 k = 0.0867 0.1501 0.3249 ( 3534 PWs) bands (ev): -8.2618 -8.2618 -7.9973 -7.9973 -2.6099 -2.6099 -2.5868 -2.5868 -2.2944 -2.2944 -2.2349 -2.2349 -2.2035 -2.2035 0.3411 0.3411 1.7172 1.7172 2.5165 2.5165 2.7307 2.7307 3.2288 3.2288 3.4077 3.4077 6.4737 6.4737 8.5813 8.5813 9.5469 9.5469 9.6837 9.6837 k = 0.0800 0.1386 0.3249 ( 3530 PWs) bands (ev): -8.2757 -8.2757 -8.0057 -8.0057 -2.6108 -2.6108 -2.5879 -2.5879 -2.2961 -2.2961 -2.2346 -2.2346 -2.2041 -2.2041 0.3677 0.3677 1.7376 1.7376 2.5673 2.5673 2.7586 2.7586 3.2646 3.2646 3.4302 3.4302 6.4968 6.4968 8.5178 8.5178 9.4865 9.4865 9.6077 9.6077 k = 0.0733 0.1270 0.3249 ( 3534 PWs) bands (ev): -8.2886 -8.2886 -8.0136 -8.0136 -2.6117 -2.6117 -2.5888 -2.5888 -2.2976 -2.2976 -2.2343 -2.2343 -2.2047 -2.2047 0.3923 0.3923 1.7533 1.7533 2.6191 2.6191 2.7855 2.7855 3.2980 3.2980 3.4552 3.4552 6.5187 6.5187 8.4519 8.4519 9.4293 9.4293 9.5361 9.5361 k = 0.0667 0.1155 0.3249 ( 3538 PWs) bands (ev): -8.3006 -8.3006 -8.0209 -8.0209 -2.6125 -2.6125 -2.5897 -2.5897 -2.2991 -2.2991 -2.2340 -2.2340 -2.2052 -2.2052 0.4147 0.4147 1.7648 1.7648 2.6710 2.6710 2.8110 2.8110 3.3280 3.3280 3.4831 3.4831 6.5388 6.5388 8.3842 8.3842 9.3759 9.3759 9.4709 9.4709 k = 0.0600 0.1039 0.3249 ( 3538 PWs) bands (ev): -8.3115 -8.3115 -8.0277 -8.0277 -2.6133 -2.6133 -2.5905 -2.5905 -2.3005 -2.3005 -2.2337 -2.2337 -2.2056 -2.2056 0.4348 0.4348 1.7731 1.7731 2.7219 2.7219 2.8351 2.8351 3.3539 3.3539 3.5138 3.5138 6.5568 6.5568 8.3159 8.3159 9.3266 9.3266 9.4133 9.4133 k = 0.0533 0.0924 0.3249 ( 3538 PWs) bands (ev): -8.3214 -8.3214 -8.0338 -8.0338 -2.6140 -2.6140 -2.5911 -2.5911 -2.3017 -2.3017 -2.2335 -2.2335 -2.2060 -2.2060 0.4527 0.4527 1.7787 1.7787 2.7705 2.7705 2.8575 2.8575 3.3756 3.3756 3.5465 3.5465 6.5725 6.5725 8.2482 8.2482 9.2818 9.2818 9.3641 9.3641 k = 0.0467 0.0808 0.3249 ( 3534 PWs) bands (ev): -8.3302 -8.3302 -8.0393 -8.0393 -2.6147 -2.6147 -2.5916 -2.5916 -2.3028 -2.3028 -2.2332 -2.2332 -2.2064 -2.2064 0.4684 0.4684 1.7824 1.7824 2.8157 2.8157 2.8782 2.8782 3.3936 3.3936 3.5799 3.5799 6.5856 6.5856 8.1828 8.1828 9.2419 9.2419 9.3231 9.3231 k = 0.0400 0.0693 0.3249 ( 3530 PWs) bands (ev): -8.3379 -8.3379 -8.0441 -8.0441 -2.6153 -2.6153 -2.5921 -2.5921 -2.3037 -2.3037 -2.2330 -2.2330 -2.2067 -2.2067 0.4818 0.4818 1.7846 1.7846 2.8559 2.8559 2.8976 2.8976 3.4082 3.4082 3.6126 3.6126 6.5963 6.5963 8.1214 8.1214 9.2072 9.2072 9.2900 9.2900 k = 0.0333 0.0577 0.3249 ( 3534 PWs) bands (ev): -8.3445 -8.3445 -8.0481 -8.0481 -2.6158 -2.6158 -2.5925 -2.5925 -2.3046 -2.3046 -2.2328 -2.2328 -2.2069 -2.2069 0.4931 0.4931 1.7858 1.7858 2.8888 2.8888 2.9170 2.9170 3.4201 3.4201 3.6430 3.6430 6.6047 6.6047 8.0657 8.0657 9.1779 9.1779 9.2641 9.2641 k = 0.0267 0.0462 0.3249 ( 3536 PWs) bands (ev): -8.3499 -8.3499 -8.0515 -8.0515 -2.6162 -2.6162 -2.5929 -2.5929 -2.3052 -2.3052 -2.2326 -2.2326 -2.2071 -2.2071 0.5023 0.5023 1.7863 1.7863 2.9110 2.9110 2.9388 2.9388 3.4296 3.4296 3.6699 3.6699 6.6110 6.6110 8.0174 8.0174 9.1542 9.1542 9.2444 9.2444 k = 0.0200 0.0346 0.3249 ( 3538 PWs) bands (ev): -8.3541 -8.3541 -8.0542 -8.0542 -2.6165 -2.6165 -2.5931 -2.5931 -2.3058 -2.3058 -2.2325 -2.2325 -2.2073 -2.2073 0.5094 0.5094 1.7864 1.7864 2.9246 2.9246 2.9602 2.9602 3.4368 3.4368 3.6921 3.6921 6.6154 6.6154 7.9780 7.9780 9.1359 9.1359 9.2302 9.2302 k = 0.0133 0.0231 0.3249 ( 3538 PWs) bands (ev): -8.3571 -8.3571 -8.0560 -8.0560 -2.6167 -2.6167 -2.5933 -2.5933 -2.3061 -2.3061 -2.2324 -2.2324 -2.2074 -2.2074 0.5145 0.5145 1.7864 1.7864 2.9332 2.9332 2.9770 2.9770 3.4419 3.4419 3.7087 3.7087 6.6184 6.6184 7.9489 7.9489 9.1230 9.1230 9.2207 9.2207 k = 0.0067 0.0115 0.3249 ( 3530 PWs) bands (ev): -8.3589 -8.3589 -8.0572 -8.0572 -2.6168 -2.6168 -2.5934 -2.5934 -2.3064 -2.3064 -2.2323 -2.2323 -2.2074 -2.2074 0.5175 0.5175 1.7863 1.7863 2.9381 2.9381 2.9876 2.9876 3.4449 3.4449 3.7189 3.7189 6.6200 6.6200 7.9310 7.9310 9.1153 9.1153 9.2153 9.2153 k = 0.0000 0.0000 0.3249 ( 3530 PWs) bands (ev): -8.3595 -8.3595 -8.0576 -8.0576 -2.6169 -2.6169 -2.5934 -2.5934 -2.3064 -2.3064 -2.2323 -2.2323 -2.2074 -2.2074 0.5185 0.5185 1.7863 1.7863 2.9397 2.9397 2.9912 2.9912 3.4459 3.4459 3.7224 3.7224 6.6205 6.6205 7.9250 7.9250 9.1128 9.1128 9.2135 9.2135 k = 0.5000 0.2887 0.3249 ( 3524 PWs) bands (ev): -7.7956 -7.7956 -7.7849 -7.7849 -2.6021 -2.6021 -2.5239 -2.5239 -2.2886 -2.2886 -2.1909 -2.1909 -2.1640 -2.1640 -0.6355 -0.6355 0.2094 0.2094 2.0399 2.0399 2.6129 2.6129 2.6874 2.6874 3.2942 3.2942 5.4993 5.4993 8.6457 8.6457 9.3245 9.3245 10.2201 10.2201 k = 0.5000 0.2887 0.3119 ( 3522 PWs) bands (ev): -7.7984 -7.7984 -7.7821 -7.7821 -2.6021 -2.6021 -2.5239 -2.5239 -2.2886 -2.2886 -2.1909 -2.1909 -2.1639 -2.1639 -0.6352 -0.6352 0.2111 0.2111 2.0373 2.0373 2.6094 2.6094 2.6876 2.6876 3.2974 3.2974 5.4982 5.4982 8.6460 8.6460 9.3283 9.3283 10.2219 10.2219 k = 0.5000 0.2887 0.2989 ( 3522 PWs) bands (ev): -7.8037 -7.8037 -7.7769 -7.7769 -2.6021 -2.6021 -2.5240 -2.5240 -2.2885 -2.2885 -2.1909 -2.1909 -2.1639 -2.1639 -0.6343 -0.6343 0.2163 0.2163 2.0296 2.0296 2.5984 2.5984 2.6892 2.6892 3.3066 3.3066 5.4952 5.4952 8.6466 8.6466 9.3401 9.3401 10.2267 10.2267 k = 0.5000 0.2887 0.2859 ( 3522 PWs) bands (ev): -7.8094 -7.8094 -7.7713 -7.7713 -2.6020 -2.6020 -2.5240 -2.5240 -2.2884 -2.2884 -2.1910 -2.1910 -2.1639 -2.1639 -0.6327 -0.6327 0.2249 0.2249 2.0172 2.0172 2.5792 2.5792 2.6938 2.6938 3.3204 3.3204 5.4905 5.4905 8.6466 8.6466 9.3609 9.3609 10.2334 10.2334 k = 0.5000 0.2887 0.2729 ( 3520 PWs) bands (ev): -7.8153 -7.8153 -7.7655 -7.7655 -2.6020 -2.6020 -2.5240 -2.5240 -2.2883 -2.2883 -2.1912 -2.1912 -2.1638 -2.1638 -0.6305 -0.6305 0.2367 0.2367 2.0005 2.0005 2.5525 2.5525 2.7015 2.7015 3.3372 3.3372 5.4850 5.4850 8.6450 8.6450 9.3920 9.3920 10.2405 10.2405 k = 0.5000 0.2887 0.2599 ( 3516 PWs) bands (ev): -7.8212 -7.8212 -7.7598 -7.7598 -2.6019 -2.6019 -2.5240 -2.5240 -2.2880 -2.2880 -2.1913 -2.1913 -2.1637 -2.1637 -0.6277 -0.6277 0.2517 0.2517 1.9799 1.9799 2.5203 2.5203 2.7117 2.7117 3.3553 3.3553 5.4793 5.4793 8.6408 8.6408 9.4343 9.4343 10.2458 10.2458 k = 0.5000 0.2887 0.2469 ( 3522 PWs) bands (ev): -7.8270 -7.8270 -7.7543 -7.7543 -2.6018 -2.6018 -2.5241 -2.5241 -2.2878 -2.2878 -2.1915 -2.1915 -2.1636 -2.1636 -0.6242 -0.6242 0.2695 0.2695 1.9562 1.9562 2.4844 2.4844 2.7232 2.7232 3.3732 3.3732 5.4745 5.4745 8.6335 8.6335 9.4883 9.4883 10.2471 10.2471 k = 0.5000 0.2887 0.2339 ( 3512 PWs) bands (ev): -7.8327 -7.8327 -7.7488 -7.7488 -2.6016 -2.6016 -2.5241 -2.5241 -2.2875 -2.2875 -2.1917 -2.1917 -2.1635 -2.1635 -0.6199 -0.6199 0.2901 0.2901 1.9297 1.9297 2.4465 2.4465 2.7350 2.7350 3.3897 3.3897 5.4715 5.4715 8.6231 8.6231 9.5535 9.5535 10.2422 10.2422 k = 0.5000 0.2887 0.2209 ( 3512 PWs) bands (ev): -7.8383 -7.8383 -7.7436 -7.7436 -2.6015 -2.6015 -2.5242 -2.5242 -2.2872 -2.2872 -2.1920 -2.1920 -2.1633 -2.1633 -0.6150 -0.6150 0.3130 0.3130 1.9011 1.9011 2.4078 2.4078 2.7460 2.7460 3.4042 3.4042 5.4710 5.4710 8.6102 8.6102 9.6288 9.6288 10.2299 10.2299 k = 0.5000 0.2887 0.2080 ( 3500 PWs) bands (ev): -7.8437 -7.8437 -7.7385 -7.7385 -2.6013 -2.6013 -2.5242 -2.5242 -2.2868 -2.2868 -2.1923 -2.1923 -2.1631 -2.1631 -0.6093 -0.6093 0.3381 0.3381 1.8708 1.8708 2.3695 2.3695 2.7553 2.7553 3.4162 3.4162 5.4736 5.4736 8.5955 8.5955 9.7117 9.7117 10.2100 10.2100 k = 0.5000 0.2887 0.1950 ( 3508 PWs) bands (ev): -7.8490 -7.8490 -7.7336 -7.7336 -2.6012 -2.6012 -2.5243 -2.5243 -2.2865 -2.2865 -2.1926 -2.1926 -2.1630 -2.1630 -0.6030 -0.6030 0.3649 0.3649 1.8393 1.8393 2.3322 2.3322 2.7622 2.7622 3.4257 3.4257 5.4798 5.4798 8.5800 8.5800 9.7976 9.7976 10.1847 10.1847 k = 0.5000 0.2887 0.1820 ( 3510 PWs) bands (ev): -7.8540 -7.8540 -7.7290 -7.7290 -2.6011 -2.6011 -2.5244 -2.5244 -2.2861 -2.2861 -2.1929 -2.1929 -2.1628 -2.1628 -0.5961 -0.5961 0.3931 0.3931 1.8072 1.8072 2.2967 2.2967 2.7658 2.7658 3.4330 3.4330 5.4898 5.4898 8.5646 8.5646 9.8766 9.8766 10.1595 10.1595 k = 0.5000 0.2887 0.1690 ( 3510 PWs) bands (ev): -7.8587 -7.8587 -7.7246 -7.7246 -2.6009 -2.6009 -2.5245 -2.5245 -2.2857 -2.2857 -2.1933 -2.1933 -2.1625 -2.1625 -0.5885 -0.5885 0.4223 0.4223 1.7749 1.7749 2.2633 2.2633 2.7655 2.7655 3.4386 3.4386 5.5033 5.5033 8.5500 8.5500 9.9267 9.9267 10.1407 10.1407 k = 0.5000 0.2887 0.1560 ( 3506 PWs) bands (ev): -7.8632 -7.8632 -7.7205 -7.7205 -2.6007 -2.6007 -2.5246 -2.5246 -2.2853 -2.2853 -2.1936 -2.1936 -2.1623 -2.1623 -0.5806 -0.5806 0.4520 0.4520 1.7429 1.7429 2.2323 2.2323 2.7611 2.7611 3.4431 3.4431 5.5202 5.5202 8.5369 8.5369 9.9276 9.9276 10.1145 10.1145 k = 0.5000 0.2887 0.1430 ( 3514 PWs) bands (ev): -7.8675 -7.8675 -7.7167 -7.7167 -2.6006 -2.6006 -2.5247 -2.5247 -2.2849 -2.2849 -2.1940 -2.1940 -2.1621 -2.1621 -0.5722 -0.5722 0.4817 0.4817 1.7119 1.7119 2.2039 2.2039 2.7523 2.7523 3.4470 3.4470 5.5397 5.5397 8.5260 8.5260 9.8927 9.8927 10.0726 10.0726 k = 0.5000 0.2887 0.1300 ( 3510 PWs) bands (ev): -7.8714 -7.8714 -7.7132 -7.7132 -2.6005 -2.6005 -2.5248 -2.5248 -2.2846 -2.2846 -2.1944 -2.1944 -2.1619 -2.1619 -0.5637 -0.5637 0.5109 0.5109 1.6824 1.6824 2.1783 2.1783 2.7394 2.7394 3.4509 3.4509 5.5613 5.5613 8.5176 8.5176 9.8414 9.8414 10.0254 10.0254 k = 0.5000 0.2887 0.1170 ( 3506 PWs) bands (ev): -7.8750 -7.8750 -7.7099 -7.7099 -2.6003 -2.6003 -2.5249 -2.5249 -2.2842 -2.2842 -2.1947 -2.1947 -2.1616 -2.1616 -0.5551 -0.5551 0.5392 0.5392 1.6549 1.6549 2.1555 2.1555 2.7227 2.7227 3.4549 3.4549 5.5842 5.5842 8.5119 8.5119 9.7827 9.7827 9.9783 9.9783 k = 0.5000 0.2887 0.1040 ( 3504 PWs) bands (ev): -7.8783 -7.8783 -7.7070 -7.7070 -2.6002 -2.6002 -2.5250 -2.5250 -2.2839 -2.2839 -2.1950 -2.1950 -2.1614 -2.1614 -0.5467 -0.5467 0.5660 0.5660 1.6298 1.6298 2.1355 2.1355 2.7032 2.7032 3.4593 3.4593 5.6075 5.6075 8.5092 8.5092 9.7209 9.7209 9.9340 9.9340 k = 0.5000 0.2887 0.0910 ( 3508 PWs) bands (ev): -7.8812 -7.8812 -7.7044 -7.7044 -2.6001 -2.6001 -2.5251 -2.5251 -2.2836 -2.2836 -2.1953 -2.1953 -2.1612 -2.1612 -0.5385 -0.5385 0.5907 0.5907 1.6076 1.6076 2.1182 2.1182 2.6817 2.6817 3.4639 3.4639 5.6305 5.6305 8.5092 8.5092 9.6589 9.6589 9.8935 9.8935 k = 0.5000 0.2887 0.0780 ( 3506 PWs) bands (ev): -7.8837 -7.8837 -7.7021 -7.7021 -2.6000 -2.6000 -2.5252 -2.5252 -2.2833 -2.2833 -2.1956 -2.1956 -2.1610 -2.1610 -0.5309 -0.5309 0.6129 0.6129 1.5884 1.5884 2.1037 2.1037 2.6594 2.6594 3.4686 3.4686 5.6522 5.6522 8.5117 8.5117 9.5989 9.5989 9.8576 9.8576 k = 0.5000 0.2887 0.0650 ( 3520 PWs) bands (ev): -7.8859 -7.8859 -7.7002 -7.7002 -2.5999 -2.5999 -2.5253 -2.5253 -2.2831 -2.2831 -2.1959 -2.1959 -2.1609 -2.1609 -0.5241 -0.5241 0.6323 0.6323 1.5725 1.5725 2.0917 2.0917 2.6376 2.6376 3.4732 3.4732 5.6720 5.6720 8.5162 8.5162 9.5433 9.5433 9.8267 9.8267 k = 0.5000 0.2887 0.0520 ( 3524 PWs) bands (ev): -7.8877 -7.8877 -7.6986 -7.6986 -2.5998 -2.5998 -2.5254 -2.5254 -2.2829 -2.2829 -2.1961 -2.1961 -2.1608 -2.1608 -0.5181 -0.5181 0.6484 0.6484 1.5598 1.5598 2.0822 2.0822 2.6175 2.6175 3.4774 3.4774 5.6892 5.6892 8.5220 8.5220 9.4939 9.4939 9.8011 9.8011 k = 0.5000 0.2887 0.0390 ( 3518 PWs) bands (ev): -7.8891 -7.8891 -7.6974 -7.6974 -2.5998 -2.5998 -2.5254 -2.5254 -2.2827 -2.2827 -2.1962 -2.1962 -2.1607 -2.1607 -0.5133 -0.5133 0.6611 0.6611 1.5502 1.5502 2.0750 2.0750 2.6004 2.6004 3.4809 3.4809 5.7032 5.7032 8.5281 8.5281 9.4528 9.4528 9.7810 9.7810 k = 0.5000 0.2887 0.0260 ( 3522 PWs) bands (ev): -7.8902 -7.8902 -7.6965 -7.6965 -2.5997 -2.5997 -2.5254 -2.5254 -2.2826 -2.2826 -2.1963 -2.1963 -2.1606 -2.1606 -0.5097 -0.5097 0.6703 0.6703 1.5436 1.5436 2.0700 2.0700 2.5874 2.5874 3.4836 3.4836 5.7136 5.7136 8.5335 8.5335 9.4219 9.4219 9.7665 9.7665 k = 0.5000 0.2887 0.0130 ( 3530 PWs) bands (ev): -7.8908 -7.8908 -7.6959 -7.6959 -2.5997 -2.5997 -2.5255 -2.5255 -2.2826 -2.2826 -2.1964 -2.1964 -2.1606 -2.1606 -0.5076 -0.5076 0.6758 0.6758 1.5398 1.5398 2.0671 2.0671 2.5792 2.5792 3.4853 3.4853 5.7199 5.7199 8.5373 8.5373 9.4026 9.4026 9.7577 9.7577 k = 0.5000 0.2887-0.0000 ( 3522 PWs) bands (ev): -7.8910 -7.8910 -7.6958 -7.6958 -2.5997 -2.5997 -2.5255 -2.5255 -2.2825 -2.2825 -2.1964 -2.1964 -2.1605 -2.1605 -0.5068 -0.5068 0.6776 0.6776 1.5385 1.5385 2.0661 2.0661 2.5764 2.5764 3.4859 3.4859 5.7221 5.7221 8.5386 8.5386 9.3961 9.3961 9.7548 9.7548 k = 0.3333 0.5774-0.0000 ( 3492 PWs) bands (ev): -7.7388 -7.7388 -7.7383 -7.7383 -2.5655 -2.5655 -2.5480 -2.5480 -2.2448 -2.2448 -2.2037 -2.2037 -2.1856 -2.1856 -0.5627 -0.5627 1.0285 1.0285 1.4355 1.4355 1.7273 1.7273 2.3956 2.3956 2.4913 2.4913 5.7281 5.7281 10.6921 10.6921 10.7773 10.7773 10.9529 10.9529 k = 0.3333 0.5774 0.0130 ( 3492 PWs) bands (ev): -7.7388 -7.7388 -7.7383 -7.7383 -2.5655 -2.5655 -2.5480 -2.5480 -2.2448 -2.2448 -2.2037 -2.2037 -2.1856 -2.1856 -0.5622 -0.5622 1.0256 1.0256 1.4311 1.4311 1.7256 1.7256 2.3999 2.3999 2.4970 2.4970 5.7313 5.7313 10.6898 10.6898 10.7662 10.7662 10.9439 10.9439 k = 0.3333 0.5774 0.0260 ( 3489 PWs) bands (ev): -7.7387 -7.7387 -7.7383 -7.7383 -2.5654 -2.5654 -2.5480 -2.5480 -2.2447 -2.2447 -2.2036 -2.2036 -2.1856 -2.1856 -0.5605 -0.5605 1.0168 1.0168 1.4184 1.4184 1.7205 1.7205 2.4128 2.4128 2.5136 2.5136 5.7410 5.7410 10.6818 10.6818 10.7338 10.7338 10.9189 10.9189 k = 0.3333 0.5774 0.0390 ( 3489 PWs) bands (ev): -7.7386 -7.7386 -7.7382 -7.7382 -2.5653 -2.5653 -2.5479 -2.5479 -2.2445 -2.2445 -2.2035 -2.2035 -2.1857 -2.1857 -0.5578 -0.5578 1.0027 1.0027 1.3982 1.3982 1.7120 1.7120 2.4337 2.4337 2.5403 2.5403 5.7569 5.7569 10.6645 10.6645 10.6831 10.6831 10.8842 10.8842 k = 0.3333 0.5774 0.0520 ( 3486 PWs) bands (ev): -7.7385 -7.7385 -7.7381 -7.7381 -2.5651 -2.5651 -2.5478 -2.5478 -2.2443 -2.2443 -2.2033 -2.2033 -2.1857 -2.1857 -0.5541 -0.5541 0.9838 0.9838 1.3719 1.3719 1.7002 1.7002 2.4619 2.4619 2.5759 2.5759 5.7788 5.7788 10.6176 10.6176 10.6317 10.6317 10.8492 10.8492 k = 0.3333 0.5774 0.0650 ( 3492 PWs) bands (ev): -7.7384 -7.7384 -7.7379 -7.7379 -2.5648 -2.5648 -2.5477 -2.5477 -2.2440 -2.2440 -2.2031 -2.2031 -2.1858 -2.1858 -0.5493 -0.5493 0.9609 0.9609 1.3408 1.3408 1.6851 1.6851 2.4967 2.4967 2.6190 2.6190 5.8064 5.8064 10.5408 10.5408 10.5784 10.5784 10.8224 10.8224 k = 0.3333 0.5774 0.0780 ( 3498 PWs) bands (ev): -7.7382 -7.7382 -7.7377 -7.7377 -2.5646 -2.5646 -2.5476 -2.5476 -2.2436 -2.2436 -2.2029 -2.2029 -2.1859 -2.1859 -0.5436 -0.5436 0.9348 0.9348 1.3064 1.3064 1.6669 1.6669 2.5370 2.5370 2.6682 2.6682 5.8393 5.8393 10.4558 10.4558 10.5061 10.5061 10.8051 10.8051 k = 0.3333 0.5774 0.0910 ( 3504 PWs) bands (ev): -7.7380 -7.7380 -7.7375 -7.7375 -2.5643 -2.5643 -2.5475 -2.5475 -2.2432 -2.2432 -2.2026 -2.2026 -2.1859 -2.1859 -0.5370 -0.5370 0.9064 0.9064 1.2698 1.2698 1.6461 1.6461 2.5819 2.5819 2.7221 2.7221 5.8771 5.8771 10.3650 10.3650 10.4203 10.4203 10.7933 10.7933 k = 0.3333 0.5774 0.1040 ( 3522 PWs) bands (ev): -7.7378 -7.7378 -7.7373 -7.7373 -2.5639 -2.5639 -2.5474 -2.5474 -2.2428 -2.2428 -2.2022 -2.2022 -2.1861 -2.1861 -0.5295 -0.5295 0.8764 0.8764 1.2319 1.2319 1.6230 1.6230 2.6304 2.6304 2.7796 2.7796 5.9191 5.9191 10.2703 10.2703 10.3263 10.3263 10.7832 10.7832 k = 0.3333 0.5774 0.1170 ( 3519 PWs) bands (ev): -7.7376 -7.7376 -7.7371 -7.7371 -2.5635 -2.5635 -2.5473 -2.5473 -2.2423 -2.2423 -2.2018 -2.2018 -2.1862 -2.1862 -0.5213 -0.5213 0.8454 0.8454 1.1937 1.1937 1.5979 1.5979 2.6817 2.6817 2.8396 2.8396 5.9648 5.9648 10.1737 10.1737 10.2276 10.2276 10.7720 10.7720 k = 0.3333 0.5774 0.1300 ( 3519 PWs) bands (ev): -7.7373 -7.7373 -7.7368 -7.7368 -2.5631 -2.5631 -2.5471 -2.5471 -2.2418 -2.2418 -2.2014 -2.2014 -2.1863 -2.1863 -0.5125 -0.5125 0.8141 0.8141 1.1557 1.1557 1.5713 1.5713 2.7348 2.7348 2.9012 2.9012 6.0136 6.0136 10.0763 10.0763 10.1267 10.1267 10.7580 10.7580 k = 0.3333 0.5774 0.1430 ( 3519 PWs) bands (ev): -7.7371 -7.7371 -7.7365 -7.7365 -2.5626 -2.5626 -2.5470 -2.5470 -2.2412 -2.2412 -2.2010 -2.2010 -2.1864 -2.1864 -0.5031 -0.5031 0.7830 0.7830 1.1186 1.1186 1.5436 1.5436 2.7891 2.7891 2.9635 2.9635 6.0648 6.0648 9.9795 9.9795 10.0256 10.0256 10.7404 10.7404 k = 0.3333 0.5774 0.1560 ( 3519 PWs) bands (ev): -7.7368 -7.7368 -7.7362 -7.7362 -2.5622 -2.5622 -2.5468 -2.5468 -2.2406 -2.2406 -2.2006 -2.2006 -2.1865 -2.1865 -0.4933 -0.4933 0.7525 0.7525 1.0826 1.0826 1.5154 1.5154 2.8436 2.8436 3.0257 3.0257 6.1176 6.1176 9.8843 9.8843 9.9255 9.9255 10.7190 10.7190 k = 0.3333 0.5774 0.1690 ( 3519 PWs) bands (ev): -7.7365 -7.7365 -7.7360 -7.7360 -2.5617 -2.5617 -2.5466 -2.5466 -2.2400 -2.2400 -2.2001 -2.2001 -2.1867 -2.1867 -0.4833 -0.4833 0.7231 0.7231 1.0483 1.0483 1.4870 1.4870 2.8977 2.8977 3.0871 3.0871 6.1713 6.1713 9.7918 9.7918 9.8278 9.8278 10.6945 10.6945 k = 0.3333 0.5774 0.1820 ( 3513 PWs) bands (ev): -7.7363 -7.7363 -7.7357 -7.7357 -2.5612 -2.5612 -2.5464 -2.5464 -2.2394 -2.2394 -2.1996 -2.1996 -2.1868 -2.1868 -0.4731 -0.4731 0.6951 0.6951 1.0160 1.0160 1.4589 1.4589 2.9507 2.9507 3.1470 3.1470 6.2251 6.2251 9.7028 9.7028 9.7334 9.7334 10.6675 10.6675 k = 0.3333 0.5774 0.1950 ( 3516 PWs) bands (ev): -7.7360 -7.7360 -7.7354 -7.7354 -2.5608 -2.5608 -2.5463 -2.5463 -2.2389 -2.2389 -2.1992 -2.1992 -2.1869 -2.1869 -0.4629 -0.4629 0.6687 0.6687 0.9857 0.9857 1.4315 1.4315 3.0019 3.0019 3.2046 3.2046 6.2782 6.2782 9.6183 9.6183 9.6435 9.6435 10.6389 10.6389 k = 0.3333 0.5774 0.2080 ( 3516 PWs) bands (ev): -7.7358 -7.7358 -7.7351 -7.7351 -2.5604 -2.5604 -2.5461 -2.5461 -2.2383 -2.2383 -2.1987 -2.1987 -2.1871 -2.1871 -0.4529 -0.4529 0.6442 0.6442 0.9578 0.9578 1.4052 1.4052 3.0506 3.0506 3.2592 3.2592 6.3298 6.3298 9.5390 9.5390 9.5590 9.5590 10.6096 10.6096 k = 0.3333 0.5774 0.2209 ( 3519 PWs) bands (ev): -7.7355 -7.7355 -7.7349 -7.7349 -2.5600 -2.5600 -2.5460 -2.5460 -2.2378 -2.2378 -2.1983 -2.1983 -2.1873 -2.1873 -0.4433 -0.4433 0.6218 0.6218 0.9325 0.9325 1.3804 1.3804 3.0962 3.0962 3.3104 3.3104 6.3790 6.3790 9.4657 9.4657 9.4806 9.4806 10.5805 10.5805 k = 0.3333 0.5774 0.2339 ( 3507 PWs) bands (ev): -7.7353 -7.7353 -7.7346 -7.7346 -2.5596 -2.5596 -2.5458 -2.5458 -2.2373 -2.2373 -2.1979 -2.1979 -2.1874 -2.1874 -0.4343 -0.4343 0.6016 0.6016 0.9098 0.9098 1.3575 1.3575 3.1381 3.1381 3.3573 3.3573 6.4249 6.4249 9.3991 9.3991 9.4092 9.4092 10.5524 10.5524 k = 0.3333 0.5774 0.2469 ( 3513 PWs) bands (ev): -7.7351 -7.7351 -7.7344 -7.7344 -2.5592 -2.5592 -2.5457 -2.5457 -2.2368 -2.2368 -2.1975 -2.1975 -2.1876 -2.1876 -0.4260 -0.4260 0.5839 0.5839 0.8899 0.8899 1.3369 1.3369 3.1757 3.1757 3.3994 3.3994 6.4669 6.4669 9.3399 9.3399 9.3455 9.3455 10.5261 10.5261 k = 0.3333 0.5774 0.2599 ( 3519 PWs) bands (ev): -7.7349 -7.7349 -7.7343 -7.7343 -2.5590 -2.5590 -2.5456 -2.5456 -2.2365 -2.2365 -2.1972 -2.1972 -2.1877 -2.1877 -0.4186 -0.4186 0.5687 0.5687 0.8729 0.8729 1.3189 1.3189 3.2085 3.2085 3.4361 3.4361 6.5039 6.5039 9.2886 9.2886 9.2904 9.2904 10.5025 10.5025 k = 0.3333 0.5774 0.2729 ( 3519 PWs) bands (ev): -7.7348 -7.7348 -7.7341 -7.7341 -2.5587 -2.5587 -2.5455 -2.5455 -2.2361 -2.2361 -2.1968 -2.1968 -2.1879 -2.1879 -0.4123 -0.4123 0.5562 0.5562 0.8589 0.8589 1.3037 1.3037 3.2361 3.2361 3.4670 3.4670 6.5354 6.5354 9.2443 9.2443 9.2459 9.2459 10.4820 10.4820 k = 0.3333 0.5774 0.2859 ( 3519 PWs) bands (ev): -7.7347 -7.7347 -7.7340 -7.7340 -2.5585 -2.5585 -2.5455 -2.5455 -2.2359 -2.2359 -2.1966 -2.1966 -2.1880 -2.1880 -0.4073 -0.4073 0.5463 0.5463 0.8480 0.8480 1.2917 1.2917 3.2580 3.2580 3.4915 3.4915 6.5607 6.5607 9.2078 9.2078 9.2122 9.2122 10.4655 10.4655 k = 0.3333 0.5774 0.2989 ( 3522 PWs) bands (ev): -7.7346 -7.7346 -7.7339 -7.7339 -2.5583 -2.5583 -2.5454 -2.5454 -2.2357 -2.2357 -2.1964 -2.1964 -2.1881 -2.1881 -0.4036 -0.4036 0.5393 0.5393 0.8401 0.8401 1.2829 1.2829 3.2739 3.2739 3.5092 3.5092 6.5791 6.5791 9.1814 9.1814 9.1879 9.1879 10.4533 10.4533 k = 0.3333 0.5774 0.3119 ( 3528 PWs) bands (ev): -7.7346 -7.7346 -7.7339 -7.7339 -2.5583 -2.5583 -2.5454 -2.5454 -2.2356 -2.2356 -2.1963 -2.1963 -2.1881 -2.1881 -0.4013 -0.4013 0.5350 0.5350 0.8354 0.8354 1.2776 1.2776 3.2835 3.2835 3.5200 3.5200 6.5904 6.5904 9.1655 9.1655 9.1731 9.1731 10.4458 10.4458 k = 0.3333 0.5774 0.3249 ( 3510 PWs) bands (ev): -7.7345 -7.7345 -7.7338 -7.7338 -2.5582 -2.5582 -2.5453 -2.5453 -2.2355 -2.2355 -2.1962 -2.1962 -2.1881 -2.1881 -0.4005 -0.4005 0.5336 0.5336 0.8338 0.8338 1.2758 1.2758 3.2868 3.2868 3.5236 3.5236 6.5942 6.5942 9.1601 9.1601 9.1682 9.1682 10.4433 10.4433 Writing output data file ZnI2.save init_run : 0.20s CPU 0.33s WALL ( 1 calls) electrons : 62.28s CPU 63.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.28s CPU 63.58s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 320 calls) cegterg : 56.58s CPU 57.61s WALL ( 361 calls) Called by sum_band: Called by *egterg: h_psi : 33.55s CPU 34.27s WALL ( 5904 calls) s_psi : 1.70s CPU 1.79s WALL ( 5904 calls) g_psi : 0.10s CPU 0.11s WALL ( 5223 calls) cdiaghg : 19.46s CPU 19.93s WALL ( 5543 calls) cegterg:over : 1.98s CPU 2.00s WALL ( 5223 calls) cegterg:upda : 1.58s CPU 1.51s WALL ( 5223 calls) cegterg:last : 1.04s CPU 1.04s WALL ( 1001 calls) cdiaghg:chol : 1.08s CPU 1.10s WALL ( 5543 calls) cdiaghg:inve : 0.48s CPU 0.47s WALL ( 5543 calls) cdiaghg:para : 1.24s CPU 1.23s WALL ( 11086 calls) Called by h_psi: h_psi:vloc : 29.18s CPU 30.03s WALL ( 5904 calls) h_psi:vnl : 4.26s CPU 4.15s WALL ( 5904 calls) add_vuspsi : 2.20s CPU 2.21s WALL ( 5904 calls) General routines calbec : 2.05s CPU 1.92s WALL ( 5904 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 27.44s CPU 28.20s WALL ( 421368 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.13s WALL ( 640 calls) Parallel routines fft_scatter : 10.56s CPU 11.05s WALL ( 421391 calls) PWSCF : 1m12.54s CPU 1m27.04s WALL This run was terminated on: 11:19:48 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=