Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:43: 1 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: ./CaI2.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 863 470 69 Max 20 13 4 873 487 80 Sum 1369 913 265 62553 34413 5395 bravais-lattice index = 14 lattice parameter (alat) = 8.4660 a.u. unit-cell volume = 816.3801 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.465972 celldm(2)= 1.000000 celldm(3)= 1.553571 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 1.553571 ) 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 0.643678 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 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 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) I 7.00 126.90450 I( 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= 302 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0121951 0.0070409 -0.0000000), wk = 0.0033113 k( 3) = ( 0.0243902 0.0140817 -0.0000000), wk = 0.0033113 k( 4) = ( 0.0365854 0.0211226 -0.0000000), wk = 0.0033113 k( 5) = ( 0.0487805 0.0281634 -0.0000000), wk = 0.0033113 k( 6) = ( 0.0609756 0.0352043 -0.0000000), wk = 0.0033113 k( 7) = ( 0.0731707 0.0422451 -0.0000000), wk = 0.0033113 k( 8) = ( 0.0853658 0.0492860 -0.0000000), wk = 0.0033113 k( 9) = ( 0.0975610 0.0563269 -0.0000000), wk = 0.0033113 k( 10) = ( 0.1097561 0.0633677 -0.0000000), wk = 0.0033113 k( 11) = ( 0.1219512 0.0704086 -0.0000000), wk = 0.0033113 k( 12) = ( 0.1341463 0.0774494 -0.0000000), wk = 0.0033113 k( 13) = ( 0.1463415 0.0844903 -0.0000000), wk = 0.0033113 k( 14) = ( 0.1585366 0.0915311 -0.0000000), wk = 0.0033113 k( 15) = ( 0.1707317 0.0985720 -0.0000000), wk = 0.0033113 k( 16) = ( 0.1829268 0.1056129 -0.0000000), wk = 0.0033113 k( 17) = ( 0.1951219 0.1126537 -0.0000000), wk = 0.0033113 k( 18) = ( 0.2073171 0.1196946 -0.0000000), wk = 0.0033113 k( 19) = ( 0.2195122 0.1267354 -0.0000000), wk = 0.0033113 k( 20) = ( 0.2317073 0.1337763 -0.0000000), wk = 0.0033113 k( 21) = ( 0.2439024 0.1408171 -0.0000000), wk = 0.0033113 k( 22) = ( 0.2560976 0.1478580 -0.0000000), wk = 0.0033113 k( 23) = ( 0.2682927 0.1548989 -0.0000000), wk = 0.0033113 k( 24) = ( 0.2804878 0.1619397 -0.0000000), wk = 0.0033113 k( 25) = ( 0.2926829 0.1689806 -0.0000000), wk = 0.0033113 k( 26) = ( 0.3048781 0.1760214 -0.0000000), wk = 0.0033113 k( 27) = ( 0.3170732 0.1830623 -0.0000000), wk = 0.0033113 k( 28) = ( 0.3292683 0.1901031 -0.0000000), wk = 0.0033113 k( 29) = ( 0.3414634 0.1971440 -0.0000000), wk = 0.0033113 k( 30) = ( 0.3536585 0.2041849 -0.0000000), wk = 0.0033113 k( 31) = ( 0.3658537 0.2112257 -0.0000000), wk = 0.0033113 k( 32) = ( 0.3780488 0.2182666 -0.0000000), wk = 0.0033113 k( 33) = ( 0.3902439 0.2253074 -0.0000000), wk = 0.0033113 k( 34) = ( 0.4024390 0.2323483 -0.0000000), wk = 0.0033113 k( 35) = ( 0.4146341 0.2393891 -0.0000000), wk = 0.0033113 k( 36) = ( 0.4268293 0.2464300 -0.0000000), wk = 0.0033113 k( 37) = ( 0.4390244 0.2534708 -0.0000000), wk = 0.0033113 k( 38) = ( 0.4512195 0.2605117 -0.0000000), wk = 0.0033113 k( 39) = ( 0.4634146 0.2675526 -0.0000000), wk = 0.0033113 k( 40) = ( 0.4756098 0.2745934 -0.0000000), wk = 0.0033113 k( 41) = ( 0.4878049 0.2816343 -0.0000000), wk = 0.0033113 k( 42) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 43) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 44) = ( 0.4930556 0.3007033 -0.0000000), wk = 0.0033113 k( 45) = ( 0.4861111 0.3127314 -0.0000000), wk = 0.0033113 k( 46) = ( 0.4791667 0.3247595 -0.0000000), wk = 0.0033113 k( 47) = ( 0.4722222 0.3367877 -0.0000000), wk = 0.0033113 k( 48) = ( 0.4652778 0.3488158 -0.0000000), wk = 0.0033113 k( 49) = ( 0.4583333 0.3608439 -0.0000000), wk = 0.0033113 k( 50) = ( 0.4513889 0.3728720 -0.0000000), wk = 0.0033113 k( 51) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0033113 k( 52) = ( 0.4375000 0.3969283 -0.0000000), wk = 0.0033113 k( 53) = ( 0.4305556 0.4089564 -0.0000000), wk = 0.0033113 k( 54) = ( 0.4236111 0.4209846 -0.0000000), wk = 0.0033113 k( 55) = ( 0.4166667 0.4330127 -0.0000000), wk = 0.0033113 k( 56) = ( 0.4097222 0.4450408 -0.0000000), wk = 0.0033113 k( 57) = ( 0.4027778 0.4570690 -0.0000000), wk = 0.0033113 k( 58) = ( 0.3958333 0.4690971 -0.0000000), wk = 0.0033113 k( 59) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0033113 k( 60) = ( 0.3819444 0.4931534 -0.0000000), wk = 0.0033113 k( 61) = ( 0.3750000 0.5051815 -0.0000000), wk = 0.0033113 k( 62) = ( 0.3680556 0.5172096 -0.0000000), wk = 0.0033113 k( 63) = ( 0.3611111 0.5292377 -0.0000000), wk = 0.0033113 k( 64) = ( 0.3541667 0.5412659 -0.0000000), wk = 0.0033113 k( 65) = ( 0.3472222 0.5532940 -0.0000000), wk = 0.0033113 k( 66) = ( 0.3402778 0.5653221 -0.0000000), wk = 0.0033113 k( 67) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 68) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 69) = ( 0.3262411 0.5650662 -0.0000000), wk = 0.0033113 k( 70) = ( 0.3191489 0.5527822 -0.0000000), wk = 0.0033113 k( 71) = ( 0.3120567 0.5404981 -0.0000000), wk = 0.0033113 k( 72) = ( 0.3049645 0.5282141 -0.0000000), wk = 0.0033113 k( 73) = ( 0.2978723 0.5159300 -0.0000000), wk = 0.0033113 k( 74) = ( 0.2907801 0.5036460 -0.0000000), wk = 0.0033113 k( 75) = ( 0.2836879 0.4913619 -0.0000000), wk = 0.0033113 k( 76) = ( 0.2765957 0.4790779 -0.0000000), wk = 0.0033113 k( 77) = ( 0.2695035 0.4667938 -0.0000000), wk = 0.0033113 k( 78) = ( 0.2624113 0.4545098 -0.0000000), wk = 0.0033113 k( 79) = ( 0.2553191 0.4422257 -0.0000000), wk = 0.0033113 k( 80) = ( 0.2482270 0.4299417 -0.0000000), wk = 0.0033113 k( 81) = ( 0.2411348 0.4176576 -0.0000000), wk = 0.0033113 k( 82) = ( 0.2340425 0.4053736 -0.0000000), wk = 0.0033113 k( 83) = ( 0.2269503 0.3930895 -0.0000000), wk = 0.0033113 k( 84) = ( 0.2198582 0.3808055 -0.0000000), wk = 0.0033113 k( 85) = ( 0.2127660 0.3685215 -0.0000000), wk = 0.0033113 k( 86) = ( 0.2056738 0.3562374 -0.0000000), wk = 0.0033113 k( 87) = ( 0.1985816 0.3439534 -0.0000000), wk = 0.0033113 k( 88) = ( 0.1914894 0.3316693 -0.0000000), wk = 0.0033113 k( 89) = ( 0.1843972 0.3193852 -0.0000000), wk = 0.0033113 k( 90) = ( 0.1773050 0.3071012 -0.0000000), wk = 0.0033113 k( 91) = ( 0.1702128 0.2948172 -0.0000000), wk = 0.0033113 k( 92) = ( 0.1631206 0.2825331 -0.0000000), wk = 0.0033113 k( 93) = ( 0.1560284 0.2702491 -0.0000000), wk = 0.0033113 k( 94) = ( 0.1489362 0.2579650 -0.0000000), wk = 0.0033113 k( 95) = ( 0.1418440 0.2456810 -0.0000000), wk = 0.0033113 k( 96) = ( 0.1347518 0.2333969 -0.0000000), wk = 0.0033113 k( 97) = ( 0.1276596 0.2211129 -0.0000000), wk = 0.0033113 k( 98) = ( 0.1205674 0.2088288 -0.0000000), wk = 0.0033113 k( 99) = ( 0.1134752 0.1965448 -0.0000000), wk = 0.0033113 k( 100) = ( 0.1063830 0.1842607 -0.0000000), wk = 0.0033113 k( 101) = ( 0.0992908 0.1719767 -0.0000000), wk = 0.0033113 k( 102) = ( 0.0921986 0.1596926 -0.0000000), wk = 0.0033113 k( 103) = ( 0.0851064 0.1474086 -0.0000000), wk = 0.0033113 k( 104) = ( 0.0780142 0.1351245 -0.0000000), wk = 0.0033113 k( 105) = ( 0.0709220 0.1228405 -0.0000000), wk = 0.0033113 k( 106) = ( 0.0638298 0.1105564 -0.0000000), wk = 0.0033113 k( 107) = ( 0.0567376 0.0982724 -0.0000000), wk = 0.0033113 k( 108) = ( 0.0496454 0.0859883 -0.0000000), wk = 0.0033113 k( 109) = ( 0.0425532 0.0737043 -0.0000000), wk = 0.0033113 k( 110) = ( 0.0354610 0.0614202 -0.0000000), wk = 0.0033113 k( 111) = ( 0.0283688 0.0491362 -0.0000000), wk = 0.0033113 k( 112) = ( 0.0212766 0.0368522 -0.0000000), wk = 0.0033113 k( 113) = ( 0.0141844 0.0245681 -0.0000000), wk = 0.0033113 k( 114) = ( 0.0070922 0.0122841 -0.0000000), wk = 0.0033113 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 117) = ( 0.0000000 0.0000000 0.0139930), wk = 0.0033113 k( 118) = ( 0.0000000 0.0000000 0.0279860), wk = 0.0033113 k( 119) = ( 0.0000000 0.0000000 0.0419790), wk = 0.0033113 k( 120) = ( 0.0000000 0.0000000 0.0559720), wk = 0.0033113 k( 121) = ( 0.0000000 0.0000000 0.0699650), wk = 0.0033113 k( 122) = ( 0.0000000 0.0000000 0.0839580), wk = 0.0033113 k( 123) = ( 0.0000000 0.0000000 0.0979510), wk = 0.0033113 k( 124) = ( 0.0000000 0.0000000 0.1119440), wk = 0.0033113 k( 125) = ( 0.0000000 0.0000000 0.1259370), wk = 0.0033113 k( 126) = ( 0.0000000 0.0000000 0.1399300), wk = 0.0033113 k( 127) = ( 0.0000000 0.0000000 0.1539230), wk = 0.0033113 k( 128) = ( 0.0000000 0.0000000 0.1679160), wk = 0.0033113 k( 129) = ( 0.0000000 0.0000000 0.1819090), wk = 0.0033113 k( 130) = ( 0.0000000 0.0000000 0.1959021), wk = 0.0033113 k( 131) = ( 0.0000000 0.0000000 0.2098951), wk = 0.0033113 k( 132) = ( 0.0000000 0.0000000 0.2238881), wk = 0.0033113 k( 133) = ( 0.0000000 0.0000000 0.2378811), wk = 0.0033113 k( 134) = ( 0.0000000 0.0000000 0.2518741), wk = 0.0033113 k( 135) = ( 0.0000000 0.0000000 0.2658671), wk = 0.0033113 k( 136) = ( 0.0000000 0.0000000 0.2798601), wk = 0.0033113 k( 137) = ( 0.0000000 0.0000000 0.2938531), wk = 0.0033113 k( 138) = ( 0.0000000 0.0000000 0.3078461), wk = 0.0033113 k( 139) = ( 0.0000000 0.0000000 0.3218391), wk = 0.0033113 k( 140) = ( 0.0000000 0.0000000 0.3218391), wk = 0.0033113 k( 141) = ( 0.0121951 0.0070409 0.3218391), wk = 0.0033113 k( 142) = ( 0.0243902 0.0140817 0.3218391), wk = 0.0033113 k( 143) = ( 0.0365854 0.0211226 0.3218391), wk = 0.0033113 k( 144) = ( 0.0487805 0.0281634 0.3218391), wk = 0.0033113 k( 145) = ( 0.0609756 0.0352043 0.3218391), wk = 0.0033113 k( 146) = ( 0.0731707 0.0422451 0.3218391), wk = 0.0033113 k( 147) = ( 0.0853658 0.0492860 0.3218391), wk = 0.0033113 k( 148) = ( 0.0975610 0.0563269 0.3218391), wk = 0.0033113 k( 149) = ( 0.1097561 0.0633677 0.3218391), wk = 0.0033113 k( 150) = ( 0.1219512 0.0704086 0.3218391), wk = 0.0033113 k( 151) = ( 0.1341463 0.0774494 0.3218391), wk = 0.0033113 k( 152) = ( 0.1463415 0.0844903 0.3218391), wk = 0.0033113 k( 153) = ( 0.1585366 0.0915311 0.3218391), wk = 0.0033113 k( 154) = ( 0.1707317 0.0985720 0.3218391), wk = 0.0033113 k( 155) = ( 0.1829268 0.1056129 0.3218391), wk = 0.0033113 k( 156) = ( 0.1951219 0.1126537 0.3218391), wk = 0.0033113 k( 157) = ( 0.2073171 0.1196946 0.3218391), wk = 0.0033113 k( 158) = ( 0.2195122 0.1267354 0.3218391), wk = 0.0033113 k( 159) = ( 0.2317073 0.1337763 0.3218391), wk = 0.0033113 k( 160) = ( 0.2439024 0.1408171 0.3218391), wk = 0.0033113 k( 161) = ( 0.2560976 0.1478580 0.3218391), wk = 0.0033113 k( 162) = ( 0.2682927 0.1548989 0.3218391), wk = 0.0033113 k( 163) = ( 0.2804878 0.1619397 0.3218391), wk = 0.0033113 k( 164) = ( 0.2926829 0.1689806 0.3218391), wk = 0.0033113 k( 165) = ( 0.3048781 0.1760214 0.3218391), wk = 0.0033113 k( 166) = ( 0.3170732 0.1830623 0.3218391), wk = 0.0033113 k( 167) = ( 0.3292683 0.1901031 0.3218391), wk = 0.0033113 k( 168) = ( 0.3414634 0.1971440 0.3218391), wk = 0.0033113 k( 169) = ( 0.3536585 0.2041849 0.3218391), wk = 0.0033113 k( 170) = ( 0.3658537 0.2112257 0.3218391), wk = 0.0033113 k( 171) = ( 0.3780488 0.2182666 0.3218391), wk = 0.0033113 k( 172) = ( 0.3902439 0.2253074 0.3218391), wk = 0.0033113 k( 173) = ( 0.4024390 0.2323483 0.3218391), wk = 0.0033113 k( 174) = ( 0.4146341 0.2393891 0.3218391), wk = 0.0033113 k( 175) = ( 0.4268293 0.2464300 0.3218391), wk = 0.0033113 k( 176) = ( 0.4390244 0.2534708 0.3218391), wk = 0.0033113 k( 177) = ( 0.4512195 0.2605117 0.3218391), wk = 0.0033113 k( 178) = ( 0.4634146 0.2675526 0.3218391), wk = 0.0033113 k( 179) = ( 0.4756098 0.2745934 0.3218391), wk = 0.0033113 k( 180) = ( 0.4878049 0.2816343 0.3218391), wk = 0.0033113 k( 181) = ( 0.5000000 0.2886751 0.3218391), wk = 0.0033113 k( 182) = ( 0.5000000 0.2886751 0.3218391), wk = 0.0033113 k( 183) = ( 0.4930556 0.3007033 0.3218391), wk = 0.0033113 k( 184) = ( 0.4861111 0.3127314 0.3218391), wk = 0.0033113 k( 185) = ( 0.4791667 0.3247595 0.3218391), wk = 0.0033113 k( 186) = ( 0.4722222 0.3367877 0.3218391), wk = 0.0033113 k( 187) = ( 0.4652778 0.3488158 0.3218391), wk = 0.0033113 k( 188) = ( 0.4583333 0.3608439 0.3218391), wk = 0.0033113 k( 189) = ( 0.4513889 0.3728720 0.3218391), wk = 0.0033113 k( 190) = ( 0.4444444 0.3849002 0.3218391), wk = 0.0033113 k( 191) = ( 0.4375000 0.3969283 0.3218391), wk = 0.0033113 k( 192) = ( 0.4305556 0.4089564 0.3218391), wk = 0.0033113 k( 193) = ( 0.4236111 0.4209846 0.3218391), wk = 0.0033113 k( 194) = ( 0.4166667 0.4330127 0.3218391), wk = 0.0033113 k( 195) = ( 0.4097222 0.4450408 0.3218391), wk = 0.0033113 k( 196) = ( 0.4027778 0.4570690 0.3218391), wk = 0.0033113 k( 197) = ( 0.3958333 0.4690971 0.3218391), wk = 0.0033113 k( 198) = ( 0.3888889 0.4811252 0.3218391), wk = 0.0033113 k( 199) = ( 0.3819444 0.4931534 0.3218391), wk = 0.0033113 k( 200) = ( 0.3750000 0.5051815 0.3218391), wk = 0.0033113 k( 201) = ( 0.3680556 0.5172096 0.3218391), wk = 0.0033113 k( 202) = ( 0.3611111 0.5292377 0.3218391), wk = 0.0033113 k( 203) = ( 0.3541667 0.5412659 0.3218391), wk = 0.0033113 k( 204) = ( 0.3472222 0.5532940 0.3218391), wk = 0.0033113 k( 205) = ( 0.3402778 0.5653221 0.3218391), wk = 0.0033113 k( 206) = ( 0.3333333 0.5773503 0.3218391), wk = 0.0033113 k( 207) = ( 0.3333333 0.5773503 0.3218391), wk = 0.0033113 k( 208) = ( 0.3262411 0.5650662 0.3218391), wk = 0.0033113 k( 209) = ( 0.3191489 0.5527822 0.3218391), wk = 0.0033113 k( 210) = ( 0.3120567 0.5404981 0.3218391), wk = 0.0033113 k( 211) = ( 0.3049645 0.5282141 0.3218391), wk = 0.0033113 k( 212) = ( 0.2978723 0.5159300 0.3218391), wk = 0.0033113 k( 213) = ( 0.2907801 0.5036460 0.3218391), wk = 0.0033113 k( 214) = ( 0.2836879 0.4913619 0.3218391), wk = 0.0033113 k( 215) = ( 0.2765957 0.4790779 0.3218391), wk = 0.0033113 k( 216) = ( 0.2695035 0.4667938 0.3218391), wk = 0.0033113 k( 217) = ( 0.2624113 0.4545098 0.3218391), wk = 0.0033113 k( 218) = ( 0.2553191 0.4422257 0.3218391), wk = 0.0033113 k( 219) = ( 0.2482270 0.4299417 0.3218391), wk = 0.0033113 k( 220) = ( 0.2411348 0.4176576 0.3218391), wk = 0.0033113 k( 221) = ( 0.2340425 0.4053736 0.3218391), wk = 0.0033113 k( 222) = ( 0.2269503 0.3930895 0.3218391), wk = 0.0033113 k( 223) = ( 0.2198582 0.3808055 0.3218391), wk = 0.0033113 k( 224) = ( 0.2127660 0.3685215 0.3218391), wk = 0.0033113 k( 225) = ( 0.2056738 0.3562374 0.3218391), wk = 0.0033113 k( 226) = ( 0.1985816 0.3439534 0.3218391), wk = 0.0033113 k( 227) = ( 0.1914894 0.3316693 0.3218391), wk = 0.0033113 k( 228) = ( 0.1843972 0.3193852 0.3218391), wk = 0.0033113 k( 229) = ( 0.1773050 0.3071012 0.3218391), wk = 0.0033113 k( 230) = ( 0.1702128 0.2948172 0.3218391), wk = 0.0033113 k( 231) = ( 0.1631206 0.2825331 0.3218391), wk = 0.0033113 k( 232) = ( 0.1560284 0.2702491 0.3218391), wk = 0.0033113 k( 233) = ( 0.1489362 0.2579650 0.3218391), wk = 0.0033113 k( 234) = ( 0.1418440 0.2456810 0.3218391), wk = 0.0033113 k( 235) = ( 0.1347518 0.2333969 0.3218391), wk = 0.0033113 k( 236) = ( 0.1276596 0.2211129 0.3218391), wk = 0.0033113 k( 237) = ( 0.1205674 0.2088288 0.3218391), wk = 0.0033113 k( 238) = ( 0.1134752 0.1965448 0.3218391), wk = 0.0033113 k( 239) = ( 0.1063830 0.1842607 0.3218391), wk = 0.0033113 k( 240) = ( 0.0992908 0.1719767 0.3218391), wk = 0.0033113 k( 241) = ( 0.0921986 0.1596926 0.3218391), wk = 0.0033113 k( 242) = ( 0.0851064 0.1474086 0.3218391), wk = 0.0033113 k( 243) = ( 0.0780142 0.1351245 0.3218391), wk = 0.0033113 k( 244) = ( 0.0709220 0.1228405 0.3218391), wk = 0.0033113 k( 245) = ( 0.0638298 0.1105564 0.3218391), wk = 0.0033113 k( 246) = ( 0.0567376 0.0982724 0.3218391), wk = 0.0033113 k( 247) = ( 0.0496454 0.0859883 0.3218391), wk = 0.0033113 k( 248) = ( 0.0425532 0.0737043 0.3218391), wk = 0.0033113 k( 249) = ( 0.0354610 0.0614202 0.3218391), wk = 0.0033113 k( 250) = ( 0.0283688 0.0491362 0.3218391), wk = 0.0033113 k( 251) = ( 0.0212766 0.0368522 0.3218391), wk = 0.0033113 k( 252) = ( 0.0141844 0.0245681 0.3218391), wk = 0.0033113 k( 253) = ( 0.0070922 0.0122841 0.3218391), wk = 0.0033113 k( 254) = ( 0.0000000 0.0000000 0.3218391), wk = 0.0033113 k( 255) = ( 0.5000000 0.2886751 0.3218391), wk = 0.0033113 k( 256) = ( 0.5000000 0.2886751 0.3078461), wk = 0.0033113 k( 257) = ( 0.5000000 0.2886751 0.2938531), wk = 0.0033113 k( 258) = ( 0.5000000 0.2886751 0.2798601), wk = 0.0033113 k( 259) = ( 0.5000000 0.2886751 0.2658671), wk = 0.0033113 k( 260) = ( 0.5000000 0.2886751 0.2518741), wk = 0.0033113 k( 261) = ( 0.5000000 0.2886751 0.2378811), wk = 0.0033113 k( 262) = ( 0.5000000 0.2886751 0.2238881), wk = 0.0033113 k( 263) = ( 0.5000000 0.2886751 0.2098951), wk = 0.0033113 k( 264) = ( 0.5000000 0.2886751 0.1959021), wk = 0.0033113 k( 265) = ( 0.5000000 0.2886751 0.1819090), wk = 0.0033113 k( 266) = ( 0.5000000 0.2886751 0.1679160), wk = 0.0033113 k( 267) = ( 0.5000000 0.2886751 0.1539230), wk = 0.0033113 k( 268) = ( 0.5000000 0.2886751 0.1399300), wk = 0.0033113 k( 269) = ( 0.5000000 0.2886751 0.1259370), wk = 0.0033113 k( 270) = ( 0.5000000 0.2886751 0.1119440), wk = 0.0033113 k( 271) = ( 0.5000000 0.2886751 0.0979510), wk = 0.0033113 k( 272) = ( 0.5000000 0.2886751 0.0839580), wk = 0.0033113 k( 273) = ( 0.5000000 0.2886751 0.0699650), wk = 0.0033113 k( 274) = ( 0.5000000 0.2886751 0.0559720), wk = 0.0033113 k( 275) = ( 0.5000000 0.2886751 0.0419790), wk = 0.0033113 k( 276) = ( 0.5000000 0.2886751 0.0279860), wk = 0.0033113 k( 277) = ( 0.5000000 0.2886751 0.0139930), wk = 0.0033113 k( 278) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0033113 k( 279) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0033113 k( 280) = ( 0.3333333 0.5773503 0.0139930), wk = 0.0033113 k( 281) = ( 0.3333333 0.5773503 0.0279860), wk = 0.0033113 k( 282) = ( 0.3333333 0.5773503 0.0419790), wk = 0.0033113 k( 283) = ( 0.3333333 0.5773503 0.0559720), wk = 0.0033113 k( 284) = ( 0.3333333 0.5773503 0.0699650), wk = 0.0033113 k( 285) = ( 0.3333333 0.5773503 0.0839580), wk = 0.0033113 k( 286) = ( 0.3333333 0.5773503 0.0979510), wk = 0.0033113 k( 287) = ( 0.3333333 0.5773503 0.1119440), wk = 0.0033113 k( 288) = ( 0.3333333 0.5773503 0.1259370), wk = 0.0033113 k( 289) = ( 0.3333333 0.5773503 0.1399300), wk = 0.0033113 k( 290) = ( 0.3333333 0.5773503 0.1539230), wk = 0.0033113 k( 291) = ( 0.3333333 0.5773503 0.1679160), wk = 0.0033113 k( 292) = ( 0.3333333 0.5773503 0.1819090), wk = 0.0033113 k( 293) = ( 0.3333333 0.5773503 0.1959021), wk = 0.0033113 k( 294) = ( 0.3333333 0.5773503 0.2098951), wk = 0.0033113 k( 295) = ( 0.3333333 0.5773503 0.2238881), wk = 0.0033113 k( 296) = ( 0.3333333 0.5773503 0.2378811), wk = 0.0033113 k( 297) = ( 0.3333333 0.5773503 0.2518741), wk = 0.0033113 k( 298) = ( 0.3333333 0.5773503 0.2658671), wk = 0.0033113 k( 299) = ( 0.3333333 0.5773503 0.2798601), wk = 0.0033113 k( 300) = ( 0.3333333 0.5773503 0.2938531), wk = 0.0033113 k( 301) = ( 0.3333333 0.5773503 0.3078461), wk = 0.0033113 k( 302) = ( 0.3333333 0.5773503 0.3218391), wk = 0.0033113 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 2) = ( 0.0121951 0.0000000 -0.0000000), wk = 0.0033113 k( 3) = ( 0.0243902 0.0000000 -0.0000000), wk = 0.0033113 k( 4) = ( 0.0365854 0.0000000 -0.0000000), wk = 0.0033113 k( 5) = ( 0.0487805 -0.0000000 -0.0000000), wk = 0.0033113 k( 6) = ( 0.0609756 0.0000000 -0.0000000), wk = 0.0033113 k( 7) = ( 0.0731707 0.0000000 -0.0000000), wk = 0.0033113 k( 8) = ( 0.0853658 0.0000000 -0.0000000), wk = 0.0033113 k( 9) = ( 0.0975610 -0.0000000 -0.0000000), wk = 0.0033113 k( 10) = ( 0.1097561 -0.0000000 -0.0000000), wk = 0.0033113 k( 11) = ( 0.1219512 0.0000000 -0.0000000), wk = 0.0033113 k( 12) = ( 0.1341463 -0.0000000 -0.0000000), wk = 0.0033113 k( 13) = ( 0.1463415 0.0000000 -0.0000000), wk = 0.0033113 k( 14) = ( 0.1585366 0.0000000 -0.0000000), wk = 0.0033113 k( 15) = ( 0.1707317 0.0000000 -0.0000000), wk = 0.0033113 k( 16) = ( 0.1829268 0.0000000 -0.0000000), wk = 0.0033113 k( 17) = ( 0.1951219 -0.0000000 -0.0000000), wk = 0.0033113 k( 18) = ( 0.2073171 -0.0000000 -0.0000000), wk = 0.0033113 k( 19) = ( 0.2195122 -0.0000000 -0.0000000), wk = 0.0033113 k( 20) = ( 0.2317073 0.0000000 -0.0000000), wk = 0.0033113 k( 21) = ( 0.2439024 0.0000000 -0.0000000), wk = 0.0033113 k( 22) = ( 0.2560976 -0.0000000 -0.0000000), wk = 0.0033113 k( 23) = ( 0.2682927 -0.0000000 -0.0000000), wk = 0.0033113 k( 24) = ( 0.2804878 -0.0000000 -0.0000000), wk = 0.0033113 k( 25) = ( 0.2926829 -0.0000000 -0.0000000), wk = 0.0033113 k( 26) = ( 0.3048781 -0.0000000 -0.0000000), wk = 0.0033113 k( 27) = ( 0.3170732 -0.0000000 -0.0000000), wk = 0.0033113 k( 28) = ( 0.3292683 0.0000000 -0.0000000), wk = 0.0033113 k( 29) = ( 0.3414634 0.0000000 -0.0000000), wk = 0.0033113 k( 30) = ( 0.3536585 0.0000000 -0.0000000), wk = 0.0033113 k( 31) = ( 0.3658537 0.0000000 -0.0000000), wk = 0.0033113 k( 32) = ( 0.3780488 -0.0000000 -0.0000000), wk = 0.0033113 k( 33) = ( 0.3902439 -0.0000000 -0.0000000), wk = 0.0033113 k( 34) = ( 0.4024390 -0.0000000 -0.0000000), wk = 0.0033113 k( 35) = ( 0.4146341 0.0000000 -0.0000000), wk = 0.0033113 k( 36) = ( 0.4268293 0.0000000 -0.0000000), wk = 0.0033113 k( 37) = ( 0.4390244 0.0000000 -0.0000000), wk = 0.0033113 k( 38) = ( 0.4512195 0.0000000 -0.0000000), wk = 0.0033113 k( 39) = ( 0.4634146 0.0000000 -0.0000000), wk = 0.0033113 k( 40) = ( 0.4756098 0.0000000 -0.0000000), wk = 0.0033113 k( 41) = ( 0.4878049 0.0000000 -0.0000000), wk = 0.0033113 k( 42) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033113 k( 43) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033113 k( 44) = ( 0.4930556 0.0138889 -0.0000000), wk = 0.0033113 k( 45) = ( 0.4861111 0.0277778 -0.0000000), wk = 0.0033113 k( 46) = ( 0.4791667 0.0416667 -0.0000000), wk = 0.0033113 k( 47) = ( 0.4722222 0.0555556 -0.0000000), wk = 0.0033113 k( 48) = ( 0.4652778 0.0694444 -0.0000000), wk = 0.0033113 k( 49) = ( 0.4583333 0.0833333 -0.0000000), wk = 0.0033113 k( 50) = ( 0.4513889 0.0972222 -0.0000000), wk = 0.0033113 k( 51) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0033113 k( 52) = ( 0.4375000 0.1250000 0.0000000), wk = 0.0033113 k( 53) = ( 0.4305556 0.1388889 -0.0000000), wk = 0.0033113 k( 54) = ( 0.4236111 0.1527778 -0.0000000), wk = 0.0033113 k( 55) = ( 0.4166667 0.1666667 -0.0000000), wk = 0.0033113 k( 56) = ( 0.4097222 0.1805556 -0.0000000), wk = 0.0033113 k( 57) = ( 0.4027778 0.1944444 -0.0000000), wk = 0.0033113 k( 58) = ( 0.3958333 0.2083333 -0.0000000), wk = 0.0033113 k( 59) = ( 0.3888889 0.2222222 -0.0000000), wk = 0.0033113 k( 60) = ( 0.3819444 0.2361111 -0.0000000), wk = 0.0033113 k( 61) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0033113 k( 62) = ( 0.3680556 0.2638889 -0.0000000), wk = 0.0033113 k( 63) = ( 0.3611111 0.2777778 -0.0000000), wk = 0.0033113 k( 64) = ( 0.3541667 0.2916667 -0.0000000), wk = 0.0033113 k( 65) = ( 0.3472222 0.3055556 -0.0000000), wk = 0.0033113 k( 66) = ( 0.3402778 0.3194444 -0.0000000), wk = 0.0033113 k( 67) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113 k( 68) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113 k( 69) = ( 0.3262411 0.3262411 -0.0000000), wk = 0.0033113 k( 70) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0033113 k( 71) = ( 0.3120567 0.3120567 0.0000000), wk = 0.0033113 k( 72) = ( 0.3049645 0.3049645 -0.0000000), wk = 0.0033113 k( 73) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0033113 k( 74) = ( 0.2907801 0.2907801 -0.0000000), wk = 0.0033113 k( 75) = ( 0.2836879 0.2836879 -0.0000000), wk = 0.0033113 k( 76) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0033113 k( 77) = ( 0.2695035 0.2695035 0.0000000), wk = 0.0033113 k( 78) = ( 0.2624113 0.2624113 -0.0000000), wk = 0.0033113 k( 79) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0033113 k( 80) = ( 0.2482270 0.2482270 -0.0000000), wk = 0.0033113 k( 81) = ( 0.2411348 0.2411348 0.0000000), wk = 0.0033113 k( 82) = ( 0.2340425 0.2340426 -0.0000000), wk = 0.0033113 k( 83) = ( 0.2269503 0.2269504 -0.0000000), wk = 0.0033113 k( 84) = ( 0.2198582 0.2198582 -0.0000000), wk = 0.0033113 k( 85) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0033113 k( 86) = ( 0.2056738 0.2056738 -0.0000000), wk = 0.0033113 k( 87) = ( 0.1985816 0.1985816 -0.0000000), wk = 0.0033113 k( 88) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0033113 k( 89) = ( 0.1843972 0.1843972 -0.0000000), wk = 0.0033113 k( 90) = ( 0.1773050 0.1773050 -0.0000000), wk = 0.0033113 k( 91) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0033113 k( 92) = ( 0.1631206 0.1631206 -0.0000000), wk = 0.0033113 k( 93) = ( 0.1560284 0.1560284 0.0000000), wk = 0.0033113 k( 94) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0033113 k( 95) = ( 0.1418440 0.1418440 -0.0000000), wk = 0.0033113 k( 96) = ( 0.1347518 0.1347518 -0.0000000), wk = 0.0033113 k( 97) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0033113 k( 98) = ( 0.1205674 0.1205674 -0.0000000), wk = 0.0033113 k( 99) = ( 0.1134752 0.1134752 -0.0000000), wk = 0.0033113 k( 100) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0033113 k( 101) = ( 0.0992908 0.0992908 -0.0000000), wk = 0.0033113 k( 102) = ( 0.0921986 0.0921986 -0.0000000), wk = 0.0033113 k( 103) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0033113 k( 104) = ( 0.0780142 0.0780142 -0.0000000), wk = 0.0033113 k( 105) = ( 0.0709220 0.0709220 -0.0000000), wk = 0.0033113 k( 106) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0033113 k( 107) = ( 0.0567376 0.0567376 -0.0000000), wk = 0.0033113 k( 108) = ( 0.0496454 0.0496454 -0.0000000), wk = 0.0033113 k( 109) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0033113 k( 110) = ( 0.0354610 0.0354610 -0.0000000), wk = 0.0033113 k( 111) = ( 0.0283688 0.0283688 -0.0000000), wk = 0.0033113 k( 112) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0033113 k( 113) = ( 0.0141844 0.0141844 0.0000000), wk = 0.0033113 k( 114) = ( 0.0070922 0.0070922 0.0000000), wk = 0.0033113 k( 115) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033113 k( 117) = ( 0.0000000 0.0000000 0.0217391), wk = 0.0033113 k( 118) = ( 0.0000000 0.0000000 0.0434783), wk = 0.0033113 k( 119) = ( 0.0000000 0.0000000 0.0652174), wk = 0.0033113 k( 120) = ( 0.0000000 0.0000000 0.0869565), wk = 0.0033113 k( 121) = ( 0.0000000 0.0000000 0.1086957), wk = 0.0033113 k( 122) = ( 0.0000000 0.0000000 0.1304348), wk = 0.0033113 k( 123) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0033113 k( 124) = ( 0.0000000 0.0000000 0.1739130), wk = 0.0033113 k( 125) = ( 0.0000000 0.0000000 0.1956522), wk = 0.0033113 k( 126) = ( 0.0000000 0.0000000 0.2173913), wk = 0.0033113 k( 127) = ( 0.0000000 0.0000000 0.2391304), wk = 0.0033113 k( 128) = ( 0.0000000 0.0000000 0.2608696), wk = 0.0033113 k( 129) = ( 0.0000000 0.0000000 0.2826087), wk = 0.0033113 k( 130) = ( 0.0000000 0.0000000 0.3043478), wk = 0.0033113 k( 131) = ( 0.0000000 0.0000000 0.3260870), wk = 0.0033113 k( 132) = ( 0.0000000 0.0000000 0.3478261), wk = 0.0033113 k( 133) = ( 0.0000000 0.0000000 0.3695652), wk = 0.0033113 k( 134) = ( 0.0000000 0.0000000 0.3913044), wk = 0.0033113 k( 135) = ( 0.0000000 0.0000000 0.4130435), wk = 0.0033113 k( 136) = ( 0.0000000 0.0000000 0.4347826), wk = 0.0033113 k( 137) = ( 0.0000000 0.0000000 0.4565217), wk = 0.0033113 k( 138) = ( 0.0000000 0.0000000 0.4782609), wk = 0.0033113 k( 139) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 140) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 141) = ( 0.0121951 0.0000000 0.5000000), wk = 0.0033113 k( 142) = ( 0.0243902 0.0000000 0.5000000), wk = 0.0033113 k( 143) = ( 0.0365854 0.0000000 0.5000000), wk = 0.0033113 k( 144) = ( 0.0487805 -0.0000000 0.5000000), wk = 0.0033113 k( 145) = ( 0.0609756 0.0000000 0.5000000), wk = 0.0033113 k( 146) = ( 0.0731707 0.0000000 0.5000000), wk = 0.0033113 k( 147) = ( 0.0853658 0.0000000 0.5000000), wk = 0.0033113 k( 148) = ( 0.0975610 -0.0000000 0.5000000), wk = 0.0033113 k( 149) = ( 0.1097561 -0.0000000 0.5000000), wk = 0.0033113 k( 150) = ( 0.1219512 0.0000000 0.5000000), wk = 0.0033113 k( 151) = ( 0.1341463 -0.0000000 0.5000000), wk = 0.0033113 k( 152) = ( 0.1463415 0.0000000 0.5000000), wk = 0.0033113 k( 153) = ( 0.1585366 0.0000000 0.5000000), wk = 0.0033113 k( 154) = ( 0.1707317 0.0000000 0.5000000), wk = 0.0033113 k( 155) = ( 0.1829268 0.0000000 0.5000000), wk = 0.0033113 k( 156) = ( 0.1951219 -0.0000000 0.5000000), wk = 0.0033113 k( 157) = ( 0.2073171 -0.0000000 0.5000000), wk = 0.0033113 k( 158) = ( 0.2195122 -0.0000000 0.5000000), wk = 0.0033113 k( 159) = ( 0.2317073 0.0000000 0.5000000), wk = 0.0033113 k( 160) = ( 0.2439024 0.0000000 0.5000000), wk = 0.0033113 k( 161) = ( 0.2560976 -0.0000000 0.5000000), wk = 0.0033113 k( 162) = ( 0.2682927 -0.0000000 0.5000000), wk = 0.0033113 k( 163) = ( 0.2804878 -0.0000000 0.5000000), wk = 0.0033113 k( 164) = ( 0.2926829 -0.0000000 0.5000000), wk = 0.0033113 k( 165) = ( 0.3048781 -0.0000000 0.5000000), wk = 0.0033113 k( 166) = ( 0.3170732 -0.0000000 0.5000000), wk = 0.0033113 k( 167) = ( 0.3292683 0.0000000 0.5000000), wk = 0.0033113 k( 168) = ( 0.3414634 0.0000000 0.5000000), wk = 0.0033113 k( 169) = ( 0.3536585 0.0000000 0.5000000), wk = 0.0033113 k( 170) = ( 0.3658537 0.0000000 0.5000000), wk = 0.0033113 k( 171) = ( 0.3780488 -0.0000000 0.5000000), wk = 0.0033113 k( 172) = ( 0.3902439 -0.0000000 0.5000000), wk = 0.0033113 k( 173) = ( 0.4024390 -0.0000000 0.5000000), wk = 0.0033113 k( 174) = ( 0.4146341 0.0000000 0.5000000), wk = 0.0033113 k( 175) = ( 0.4268293 0.0000000 0.5000000), wk = 0.0033113 k( 176) = ( 0.4390244 0.0000000 0.5000000), wk = 0.0033113 k( 177) = ( 0.4512195 0.0000000 0.5000000), wk = 0.0033113 k( 178) = ( 0.4634146 0.0000000 0.5000000), wk = 0.0033113 k( 179) = ( 0.4756098 0.0000000 0.5000000), wk = 0.0033113 k( 180) = ( 0.4878049 0.0000000 0.5000000), wk = 0.0033113 k( 181) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113 k( 182) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113 k( 183) = ( 0.4930556 0.0138889 0.5000000), wk = 0.0033113 k( 184) = ( 0.4861111 0.0277778 0.5000000), wk = 0.0033113 k( 185) = ( 0.4791667 0.0416667 0.5000000), wk = 0.0033113 k( 186) = ( 0.4722222 0.0555556 0.5000000), wk = 0.0033113 k( 187) = ( 0.4652778 0.0694444 0.5000000), wk = 0.0033113 k( 188) = ( 0.4583333 0.0833333 0.5000000), wk = 0.0033113 k( 189) = ( 0.4513889 0.0972222 0.5000000), wk = 0.0033113 k( 190) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0033113 k( 191) = ( 0.4375000 0.1250000 0.5000000), wk = 0.0033113 k( 192) = ( 0.4305556 0.1388889 0.5000000), wk = 0.0033113 k( 193) = ( 0.4236111 0.1527778 0.5000000), wk = 0.0033113 k( 194) = ( 0.4166667 0.1666667 0.5000000), wk = 0.0033113 k( 195) = ( 0.4097222 0.1805556 0.5000000), wk = 0.0033113 k( 196) = ( 0.4027778 0.1944444 0.5000000), wk = 0.0033113 k( 197) = ( 0.3958333 0.2083333 0.5000000), wk = 0.0033113 k( 198) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0033113 k( 199) = ( 0.3819444 0.2361111 0.5000000), wk = 0.0033113 k( 200) = ( 0.3750000 0.2500000 0.5000000), wk = 0.0033113 k( 201) = ( 0.3680556 0.2638889 0.5000000), wk = 0.0033113 k( 202) = ( 0.3611111 0.2777778 0.5000000), wk = 0.0033113 k( 203) = ( 0.3541667 0.2916667 0.5000000), wk = 0.0033113 k( 204) = ( 0.3472222 0.3055556 0.5000000), wk = 0.0033113 k( 205) = ( 0.3402778 0.3194444 0.5000000), wk = 0.0033113 k( 206) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 k( 207) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 k( 208) = ( 0.3262411 0.3262411 0.5000000), wk = 0.0033113 k( 209) = ( 0.3191489 0.3191489 0.5000000), wk = 0.0033113 k( 210) = ( 0.3120567 0.3120567 0.5000000), wk = 0.0033113 k( 211) = ( 0.3049645 0.3049645 0.5000000), wk = 0.0033113 k( 212) = ( 0.2978723 0.2978723 0.5000000), wk = 0.0033113 k( 213) = ( 0.2907801 0.2907801 0.5000000), wk = 0.0033113 k( 214) = ( 0.2836879 0.2836879 0.5000000), wk = 0.0033113 k( 215) = ( 0.2765957 0.2765957 0.5000000), wk = 0.0033113 k( 216) = ( 0.2695035 0.2695035 0.5000000), wk = 0.0033113 k( 217) = ( 0.2624113 0.2624113 0.5000000), wk = 0.0033113 k( 218) = ( 0.2553191 0.2553191 0.5000000), wk = 0.0033113 k( 219) = ( 0.2482270 0.2482270 0.5000000), wk = 0.0033113 k( 220) = ( 0.2411348 0.2411348 0.5000000), wk = 0.0033113 k( 221) = ( 0.2340425 0.2340426 0.5000000), wk = 0.0033113 k( 222) = ( 0.2269503 0.2269504 0.5000000), wk = 0.0033113 k( 223) = ( 0.2198582 0.2198582 0.5000000), wk = 0.0033113 k( 224) = ( 0.2127660 0.2127660 0.5000000), wk = 0.0033113 k( 225) = ( 0.2056738 0.2056738 0.5000000), wk = 0.0033113 k( 226) = ( 0.1985816 0.1985816 0.5000000), wk = 0.0033113 k( 227) = ( 0.1914894 0.1914894 0.5000000), wk = 0.0033113 k( 228) = ( 0.1843972 0.1843972 0.5000000), wk = 0.0033113 k( 229) = ( 0.1773050 0.1773050 0.5000000), wk = 0.0033113 k( 230) = ( 0.1702128 0.1702128 0.5000000), wk = 0.0033113 k( 231) = ( 0.1631206 0.1631206 0.5000000), wk = 0.0033113 k( 232) = ( 0.1560284 0.1560284 0.5000000), wk = 0.0033113 k( 233) = ( 0.1489362 0.1489362 0.5000000), wk = 0.0033113 k( 234) = ( 0.1418440 0.1418440 0.5000000), wk = 0.0033113 k( 235) = ( 0.1347518 0.1347518 0.5000000), wk = 0.0033113 k( 236) = ( 0.1276596 0.1276596 0.5000000), wk = 0.0033113 k( 237) = ( 0.1205674 0.1205674 0.5000000), wk = 0.0033113 k( 238) = ( 0.1134752 0.1134752 0.5000000), wk = 0.0033113 k( 239) = ( 0.1063830 0.1063830 0.5000000), wk = 0.0033113 k( 240) = ( 0.0992908 0.0992908 0.5000000), wk = 0.0033113 k( 241) = ( 0.0921986 0.0921986 0.5000000), wk = 0.0033113 k( 242) = ( 0.0851064 0.0851064 0.5000000), wk = 0.0033113 k( 243) = ( 0.0780142 0.0780142 0.5000000), wk = 0.0033113 k( 244) = ( 0.0709220 0.0709220 0.5000000), wk = 0.0033113 k( 245) = ( 0.0638298 0.0638298 0.5000000), wk = 0.0033113 k( 246) = ( 0.0567376 0.0567376 0.5000000), wk = 0.0033113 k( 247) = ( 0.0496454 0.0496454 0.5000000), wk = 0.0033113 k( 248) = ( 0.0425532 0.0425532 0.5000000), wk = 0.0033113 k( 249) = ( 0.0354610 0.0354610 0.5000000), wk = 0.0033113 k( 250) = ( 0.0283688 0.0283688 0.5000000), wk = 0.0033113 k( 251) = ( 0.0212766 0.0212766 0.5000000), wk = 0.0033113 k( 252) = ( 0.0141844 0.0141844 0.5000000), wk = 0.0033113 k( 253) = ( 0.0070922 0.0070922 0.5000000), wk = 0.0033113 k( 254) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0033113 k( 255) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0033113 k( 256) = ( 0.5000000 0.0000000 0.4782609), wk = 0.0033113 k( 257) = ( 0.5000000 0.0000000 0.4565217), wk = 0.0033113 k( 258) = ( 0.5000000 0.0000000 0.4347826), wk = 0.0033113 k( 259) = ( 0.5000000 0.0000000 0.4130435), wk = 0.0033113 k( 260) = ( 0.5000000 0.0000000 0.3913044), wk = 0.0033113 k( 261) = ( 0.5000000 0.0000000 0.3695652), wk = 0.0033113 k( 262) = ( 0.5000000 0.0000000 0.3478261), wk = 0.0033113 k( 263) = ( 0.5000000 0.0000000 0.3260870), wk = 0.0033113 k( 264) = ( 0.5000000 0.0000000 0.3043478), wk = 0.0033113 k( 265) = ( 0.5000000 0.0000000 0.2826087), wk = 0.0033113 k( 266) = ( 0.5000000 0.0000000 0.2608696), wk = 0.0033113 k( 267) = ( 0.5000000 0.0000000 0.2391304), wk = 0.0033113 k( 268) = ( 0.5000000 0.0000000 0.2173913), wk = 0.0033113 k( 269) = ( 0.5000000 0.0000000 0.1956522), wk = 0.0033113 k( 270) = ( 0.5000000 0.0000000 0.1739130), wk = 0.0033113 k( 271) = ( 0.5000000 0.0000000 0.1521739), wk = 0.0033113 k( 272) = ( 0.5000000 0.0000000 0.1304348), wk = 0.0033113 k( 273) = ( 0.5000000 0.0000000 0.1086957), wk = 0.0033113 k( 274) = ( 0.5000000 0.0000000 0.0869565), wk = 0.0033113 k( 275) = ( 0.5000000 0.0000000 0.0652174), wk = 0.0033113 k( 276) = ( 0.5000000 0.0000000 0.0434783), wk = 0.0033113 k( 277) = ( 0.5000000 0.0000000 0.0217391), wk = 0.0033113 k( 278) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0033113 k( 279) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033113 k( 280) = ( 0.3333333 0.3333333 0.0217391), wk = 0.0033113 k( 281) = ( 0.3333333 0.3333333 0.0434783), wk = 0.0033113 k( 282) = ( 0.3333333 0.3333333 0.0652174), wk = 0.0033113 k( 283) = ( 0.3333333 0.3333333 0.0869565), wk = 0.0033113 k( 284) = ( 0.3333333 0.3333333 0.1086957), wk = 0.0033113 k( 285) = ( 0.3333333 0.3333333 0.1304348), wk = 0.0033113 k( 286) = ( 0.3333333 0.3333333 0.1521739), wk = 0.0033113 k( 287) = ( 0.3333333 0.3333333 0.1739130), wk = 0.0033113 k( 288) = ( 0.3333333 0.3333333 0.1956522), wk = 0.0033113 k( 289) = ( 0.3333333 0.3333333 0.2173913), wk = 0.0033113 k( 290) = ( 0.3333333 0.3333333 0.2391304), wk = 0.0033113 k( 291) = ( 0.3333333 0.3333333 0.2608696), wk = 0.0033113 k( 292) = ( 0.3333333 0.3333333 0.2826087), wk = 0.0033113 k( 293) = ( 0.3333333 0.3333333 0.3043478), wk = 0.0033113 k( 294) = ( 0.3333333 0.3333333 0.3260870), wk = 0.0033113 k( 295) = ( 0.3333333 0.3333333 0.3478261), wk = 0.0033113 k( 296) = ( 0.3333333 0.3333333 0.3695652), wk = 0.0033113 k( 297) = ( 0.3333333 0.3333333 0.3913044), wk = 0.0033113 k( 298) = ( 0.3333333 0.3333333 0.4130435), wk = 0.0033113 k( 299) = ( 0.3333333 0.3333333 0.4347826), wk = 0.0033113 k( 300) = ( 0.3333333 0.3333333 0.4565217), wk = 0.0033113 k( 301) = ( 0.3333333 0.3333333 0.4782609), wk = 0.0033113 k( 302) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0033113 Dense grid: 62553 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 34413 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 126, 32) NL pseudopotentials 0.10 Mb ( 63, 102) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 871) G-vector shells 0.00 Mb ( 438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 126, 128) Each subspace H/S matrix 0.01 Mb ( 21, 21) Each matrix 0.10 Mb ( 102, 2, 32) The potential is recalculated from file : ./CaI2.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.6 secs Computing kpt #: 4 total cpu time spent up to now is 5.3 secs Computing kpt #: 5 total cpu time spent up to now is 6.0 secs Computing kpt #: 6 total cpu time spent up to now is 6.8 secs Computing kpt #: 7 total cpu time spent up to now is 7.5 secs Computing kpt #: 8 total cpu time spent up to now is 8.2 secs Computing kpt #: 9 total cpu time spent up to now is 9.0 secs Computing kpt #: 10 total cpu time spent up to now is 9.7 secs Computing kpt #: 11 total cpu time spent up to now is 10.4 secs Computing kpt #: 12 total cpu time spent up to now is 11.2 secs Computing kpt #: 13 total cpu time spent up to now is 11.9 secs Computing kpt #: 14 total cpu time spent up to now is 12.6 secs Computing kpt #: 15 total cpu time spent up to now is 13.4 secs Computing kpt #: 16 total cpu time spent up to now is 14.2 secs Computing kpt #: 17 total cpu time spent up to now is 15.0 secs Computing kpt #: 18 total cpu time spent up to now is 15.9 secs Computing kpt #: 19 total cpu time spent up to now is 16.7 secs Computing kpt #: 20 total cpu time spent up to now is 17.7 secs Computing kpt #: 21 total cpu time spent up to now is 18.7 secs Computing kpt #: 22 total cpu time spent up to now is 19.5 secs Computing kpt #: 23 total cpu time spent up to now is 20.4 secs Computing kpt #: 24 total cpu time spent up to now is 21.3 secs Computing kpt #: 25 total cpu time spent up to now is 22.2 secs Computing kpt #: 26 total cpu time spent up to now is 23.1 secs Computing kpt #: 27 total cpu time spent up to now is 23.9 secs Computing kpt #: 28 total cpu time spent up to now is 24.7 secs Computing kpt #: 29 total cpu time spent up to now is 25.6 secs Computing kpt #: 30 total cpu time spent up to now is 26.3 secs Computing kpt #: 31 total cpu time spent up to now is 27.2 secs Computing kpt #: 32 total cpu time spent up to now is 27.9 secs Computing kpt #: 33 total cpu time spent up to now is 28.7 secs Computing kpt #: 34 total cpu time spent up to now is 29.8 secs Computing kpt #: 35 total cpu time spent up to now is 30.6 secs Computing kpt #: 36 total cpu time spent up to now is 31.4 secs Computing kpt #: 37 total cpu time spent up to now is 32.2 secs Computing kpt #: 38 total cpu time spent up to now is 32.9 secs Computing kpt #: 39 total cpu time spent up to now is 33.8 secs Computing kpt #: 40 total cpu time spent up to now is 34.6 secs Computing kpt #: 41 total cpu time spent up to now is 35.3 secs Computing kpt #: 42 total cpu time spent up to now is 36.3 secs Computing kpt #: 43 total cpu time spent up to now is 37.0 secs Computing kpt #: 44 total cpu time spent up to now is 38.2 secs Computing kpt #: 45 total cpu time spent up to now is 39.0 secs Computing kpt #: 46 total cpu time spent up to now is 40.1 secs Computing kpt #: 47 total cpu time spent up to now is 40.9 secs Computing kpt #: 48 total cpu time spent up to now is 41.8 secs Computing kpt #: 49 total cpu time spent up to now is 42.8 secs Computing kpt #: 50 total cpu time spent up to now is 43.7 secs Computing kpt #: 51 total cpu time spent up to now is 44.5 secs Computing kpt #: 52 total cpu time spent up to now is 45.4 secs Computing kpt #: 53 total cpu time spent up to now is 46.3 secs Computing kpt #: 54 total cpu time spent up to now is 47.3 secs Computing kpt #: 55 total cpu time spent up to now is 48.1 secs Computing kpt #: 56 total cpu time spent up to now is 49.1 secs Computing kpt #: 57 total cpu time spent up to now is 50.1 secs Computing kpt #: 58 total cpu time spent up to now is 51.0 secs Computing kpt #: 59 total cpu time spent up to now is 51.9 secs Computing kpt #: 60 total cpu time spent up to now is 52.8 secs Computing kpt #: 61 total cpu time spent up to now is 53.6 secs Computing kpt #: 62 total cpu time spent up to now is 54.5 secs Computing kpt #: 63 total cpu time spent up to now is 55.5 secs Computing kpt #: 64 total cpu time spent up to now is 56.4 secs Computing kpt #: 65 total cpu time spent up to now is 57.3 secs Computing kpt #: 66 total cpu time spent up to now is 58.2 secs Computing kpt #: 67 total cpu time spent up to now is 59.2 secs Computing kpt #: 68 total cpu time spent up to now is 60.5 secs Computing kpt #: 69 total cpu time spent up to now is 61.4 secs Computing kpt #: 70 total cpu time spent up to now is 62.3 secs Computing kpt #: 71 total cpu time spent up to now is 63.2 secs Computing kpt #: 72 total cpu time spent up to now is 63.9 secs Computing kpt #: 73 total cpu time spent up to now is 64.9 secs Computing kpt #: 74 total cpu time spent up to now is 65.7 secs Computing kpt #: 75 total cpu time spent up to now is 66.4 secs Computing kpt #: 76 total cpu time spent up to now is 67.2 secs Computing kpt #: 77 total cpu time spent up to now is 67.9 secs Computing kpt #: 78 total cpu time spent up to now is 68.7 secs Computing kpt #: 79 total cpu time spent up to now is 69.5 secs Computing kpt #: 80 total cpu time spent up to now is 70.2 secs Computing kpt #: 81 total cpu time spent up to now is 71.2 secs Computing kpt #: 82 total cpu time spent up to now is 72.1 secs Computing kpt #: 83 total cpu time spent up to now is 72.9 secs Computing kpt #: 84 total cpu time spent up to now is 73.9 secs Computing kpt #: 85 total cpu time spent up to now is 74.6 secs Computing kpt #: 86 total cpu time spent up to now is 75.5 secs Computing kpt #: 87 total cpu time spent up to now is 76.4 secs Computing kpt #: 88 total cpu time spent up to now is 77.3 secs Computing kpt #: 89 total cpu time spent up to now is 78.2 secs Computing kpt #: 90 total cpu time spent up to now is 79.0 secs Computing kpt #: 91 total cpu time spent up to now is 79.8 secs Computing kpt #: 92 total cpu time spent up to now is 80.7 secs Computing kpt #: 93 total cpu time spent up to now is 81.5 secs Computing kpt #: 94 total cpu time spent up to now is 82.4 secs Computing kpt #: 95 total cpu time spent up to now is 83.2 secs Computing kpt #: 96 total cpu time spent up to now is 84.0 secs Computing kpt #: 97 total cpu time spent up to now is 84.8 secs Computing kpt #: 98 total cpu time spent up to now is 85.7 secs Computing kpt #: 99 total cpu time spent up to now is 86.6 secs Computing kpt #: 100 total cpu time spent up to now is 87.5 secs Computing kpt #: 101 total cpu time spent up to now is 88.3 secs Computing kpt #: 102 total cpu time spent up to now is 89.2 secs Computing kpt #: 103 total cpu time spent up to now is 90.1 secs Computing kpt #: 104 total cpu time spent up to now is 90.9 secs Computing kpt #: 105 total cpu time spent up to now is 91.7 secs Computing kpt #: 106 total cpu time spent up to now is 92.3 secs Computing kpt #: 107 total cpu time spent up to now is 93.1 secs Computing kpt #: 108 total cpu time spent up to now is 94.0 secs Computing kpt #: 109 total cpu time spent up to now is 94.7 secs Computing kpt #: 110 total cpu time spent up to now is 95.6 secs Computing kpt #: 111 total cpu time spent up to now is 96.3 secs Computing kpt #: 112 total cpu time spent up to now is 97.0 secs Computing kpt #: 113 total cpu time spent up to now is 97.6 secs Computing kpt #: 114 total cpu time spent up to now is 98.4 secs Computing kpt #: 115 total cpu time spent up to now is 99.0 secs Computing kpt #: 116 total cpu time spent up to now is 99.8 secs Computing kpt #: 117 total cpu time spent up to now is 100.5 secs Computing kpt #: 118 total cpu time spent up to now is 101.2 secs Computing kpt #: 119 total cpu time spent up to now is 101.9 secs Computing kpt #: 120 total cpu time spent up to now is 102.7 secs Computing kpt #: 121 total cpu time spent up to now is 103.4 secs Computing kpt #: 122 total cpu time spent up to now is 104.2 secs Computing kpt #: 123 total cpu time spent up to now is 104.9 secs Computing kpt #: 124 total cpu time spent up to now is 105.7 secs Computing kpt #: 125 total cpu time spent up to now is 106.3 secs Computing kpt #: 126 total cpu time spent up to now is 107.1 secs Computing kpt #: 127 total cpu time spent up to now is 107.7 secs Computing kpt #: 128 total cpu time spent up to now is 108.4 secs Computing kpt #: 129 total cpu time spent up to now is 109.2 secs Computing kpt #: 130 total cpu time spent up to now is 109.9 secs Computing kpt #: 131 total cpu time spent up to now is 110.7 secs Computing kpt #: 132 total cpu time spent up to now is 111.4 secs Computing kpt #: 133 total cpu time spent up to now is 112.1 secs Computing kpt #: 134 total cpu time spent up to now is 112.8 secs Computing kpt #: 135 total cpu time spent up to now is 113.6 secs Computing kpt #: 136 total cpu time spent up to now is 114.3 secs Computing kpt #: 137 total cpu time spent up to now is 115.0 secs Computing kpt #: 138 total cpu time spent up to now is 115.8 secs Computing kpt #: 139 total cpu time spent up to now is 116.5 secs Computing kpt #: 140 total cpu time spent up to now is 117.1 secs Computing kpt #: 141 total cpu time spent up to now is 117.9 secs Computing kpt #: 142 total cpu time spent up to now is 118.7 secs Computing kpt #: 143 total cpu time spent up to now is 119.5 secs Computing kpt #: 144 total cpu time spent up to now is 120.2 secs Computing kpt #: 145 total cpu time spent up to now is 120.8 secs Computing kpt #: 146 total cpu time spent up to now is 121.5 secs Computing kpt #: 147 total cpu time spent up to now is 122.1 secs Computing kpt #: 148 total cpu time spent up to now is 122.9 secs Computing kpt #: 149 total cpu time spent up to now is 123.5 secs Computing kpt #: 150 total cpu time spent up to now is 124.4 secs Computing kpt #: 151 total cpu time spent up to now is 125.1 secs Computing kpt #: 152 total cpu time spent up to now is 125.8 secs Computing kpt #: 153 total cpu time spent up to now is 126.8 secs Computing kpt #: 154 total cpu time spent up to now is 127.5 secs Computing kpt #: 155 total cpu time spent up to now is 128.2 secs Computing kpt #: 156 total cpu time spent up to now is 129.0 secs Computing kpt #: 157 total cpu time spent up to now is 129.8 secs Computing kpt #: 158 total cpu time spent up to now is 130.5 secs Computing kpt #: 159 total cpu time spent up to now is 131.5 secs Computing kpt #: 160 total cpu time spent up to now is 132.2 secs Computing kpt #: 161 total cpu time spent up to now is 133.0 secs Computing kpt #: 162 total cpu time spent up to now is 133.9 secs Computing kpt #: 163 total cpu time spent up to now is 134.6 secs Computing kpt #: 164 total cpu time spent up to now is 135.4 secs Computing kpt #: 165 total cpu time spent up to now is 136.2 secs Computing kpt #: 166 total cpu time spent up to now is 136.9 secs Computing kpt #: 167 total cpu time spent up to now is 137.9 secs Computing kpt #: 168 total cpu time spent up to now is 138.6 secs Computing kpt #: 169 total cpu time spent up to now is 139.4 secs Computing kpt #: 170 total cpu time spent up to now is 140.2 secs Computing kpt #: 171 total cpu time spent up to now is 141.0 secs Computing kpt #: 172 total cpu time spent up to now is 141.8 secs Computing kpt #: 173 total cpu time spent up to now is 142.6 secs Computing kpt #: 174 total cpu time spent up to now is 143.4 secs Computing kpt #: 175 total cpu time spent up to now is 144.2 secs Computing kpt #: 176 total cpu time spent up to now is 145.0 secs Computing kpt #: 177 total cpu time spent up to now is 145.8 secs Computing kpt #: 178 total cpu time spent up to now is 146.7 secs Computing kpt #: 179 total cpu time spent up to now is 147.5 secs Computing kpt #: 180 total cpu time spent up to now is 148.5 secs Computing kpt #: 181 total cpu time spent up to now is 149.2 secs Computing kpt #: 182 total cpu time spent up to now is 150.0 secs Computing kpt #: 183 total cpu time spent up to now is 150.8 secs Computing kpt #: 184 total cpu time spent up to now is 151.6 secs Computing kpt #: 185 total cpu time spent up to now is 152.3 secs Computing kpt #: 186 total cpu time spent up to now is 153.2 secs Computing kpt #: 187 total cpu time spent up to now is 154.0 secs Computing kpt #: 188 total cpu time spent up to now is 154.9 secs Computing kpt #: 189 total cpu time spent up to now is 155.8 secs Computing kpt #: 190 total cpu time spent up to now is 156.5 secs Computing kpt #: 191 total cpu time spent up to now is 157.3 secs Computing kpt #: 192 total cpu time spent up to now is 158.1 secs Computing kpt #: 193 total cpu time spent up to now is 158.7 secs Computing kpt #: 194 total cpu time spent up to now is 159.5 secs Computing kpt #: 195 total cpu time spent up to now is 160.2 secs Computing kpt #: 196 total cpu time spent up to now is 160.9 secs Computing kpt #: 197 total cpu time spent up to now is 161.6 secs Computing kpt #: 198 total cpu time spent up to now is 162.3 secs Computing kpt #: 199 total cpu time spent up to now is 163.0 secs Computing kpt #: 200 total cpu time spent up to now is 163.6 secs Computing kpt #: 201 total cpu time spent up to now is 164.6 secs Computing kpt #: 202 total cpu time spent up to now is 165.4 secs Computing kpt #: 203 total cpu time spent up to now is 166.3 secs Computing kpt #: 204 total cpu time spent up to now is 167.2 secs Computing kpt #: 205 total cpu time spent up to now is 168.0 secs Computing kpt #: 206 total cpu time spent up to now is 168.9 secs Computing kpt #: 207 total cpu time spent up to now is 169.9 secs Computing kpt #: 208 total cpu time spent up to now is 171.0 secs Computing kpt #: 209 total cpu time spent up to now is 171.8 secs Computing kpt #: 210 total cpu time spent up to now is 172.6 secs Computing kpt #: 211 total cpu time spent up to now is 173.5 secs Computing kpt #: 212 total cpu time spent up to now is 174.3 secs Computing kpt #: 213 total cpu time spent up to now is 175.2 secs Computing kpt #: 214 total cpu time spent up to now is 175.9 secs Computing kpt #: 215 total cpu time spent up to now is 176.7 secs Computing kpt #: 216 total cpu time spent up to now is 177.6 secs Computing kpt #: 217 total cpu time spent up to now is 178.4 secs Computing kpt #: 218 total cpu time spent up to now is 179.3 secs Computing kpt #: 219 total cpu time spent up to now is 180.2 secs Computing kpt #: 220 total cpu time spent up to now is 181.0 secs Computing kpt #: 221 total cpu time spent up to now is 182.0 secs Computing kpt #: 222 total cpu time spent up to now is 183.0 secs Computing kpt #: 223 total cpu time spent up to now is 184.1 secs Computing kpt #: 224 total cpu time spent up to now is 185.2 secs Computing kpt #: 225 total cpu time spent up to now is 186.1 secs Computing kpt #: 226 total cpu time spent up to now is 187.1 secs Computing kpt #: 227 total cpu time spent up to now is 188.1 secs Computing kpt #: 228 total cpu time spent up to now is 189.1 secs Computing kpt #: 229 total cpu time spent up to now is 189.9 secs Computing kpt #: 230 total cpu time spent up to now is 190.8 secs Computing kpt #: 231 total cpu time spent up to now is 191.6 secs Computing kpt #: 232 total cpu time spent up to now is 192.4 secs Computing kpt #: 233 total cpu time spent up to now is 193.3 secs Computing kpt #: 234 total cpu time spent up to now is 194.1 secs Computing kpt #: 235 total cpu time spent up to now is 194.9 secs Computing kpt #: 236 total cpu time spent up to now is 195.7 secs Computing kpt #: 237 total cpu time spent up to now is 196.4 secs Computing kpt #: 238 total cpu time spent up to now is 197.2 secs Computing kpt #: 239 total cpu time spent up to now is 197.9 secs Computing kpt #: 240 total cpu time spent up to now is 198.6 secs Computing kpt #: 241 total cpu time spent up to now is 199.2 secs Computing kpt #: 242 total cpu time spent up to now is 200.2 secs Computing kpt #: 243 total cpu time spent up to now is 201.0 secs Computing kpt #: 244 total cpu time spent up to now is 201.9 secs Computing kpt #: 245 total cpu time spent up to now is 202.5 secs Computing kpt #: 246 total cpu time spent up to now is 203.2 secs Computing kpt #: 247 total cpu time spent up to now is 203.9 secs Computing kpt #: 248 total cpu time spent up to now is 204.6 secs Computing kpt #: 249 total cpu time spent up to now is 205.2 secs Computing kpt #: 250 total cpu time spent up to now is 205.8 secs Computing kpt #: 251 total cpu time spent up to now is 206.6 secs Computing kpt #: 252 total cpu time spent up to now is 207.3 secs Computing kpt #: 253 total cpu time spent up to now is 207.9 secs Computing kpt #: 254 total cpu time spent up to now is 208.8 secs Computing kpt #: 255 total cpu time spent up to now is 209.5 secs Computing kpt #: 256 total cpu time spent up to now is 210.6 secs Computing kpt #: 257 total cpu time spent up to now is 211.5 secs Computing kpt #: 258 total cpu time spent up to now is 212.1 secs Computing kpt #: 259 total cpu time spent up to now is 213.0 secs Computing kpt #: 260 total cpu time spent up to now is 213.8 secs Computing kpt #: 261 total cpu time spent up to now is 214.6 secs Computing kpt #: 262 total cpu time spent up to now is 215.5 secs Computing kpt #: 263 total cpu time spent up to now is 216.2 secs Computing kpt #: 264 total cpu time spent up to now is 216.9 secs Computing kpt #: 265 total cpu time spent up to now is 217.8 secs Computing kpt #: 266 total cpu time spent up to now is 218.8 secs Computing kpt #: 267 total cpu time spent up to now is 219.7 secs Computing kpt #: 268 total cpu time spent up to now is 220.5 secs Computing kpt #: 269 total cpu time spent up to now is 221.3 secs Computing kpt #: 270 total cpu time spent up to now is 222.0 secs Computing kpt #: 271 total cpu time spent up to now is 222.8 secs Computing kpt #: 272 total cpu time spent up to now is 223.7 secs Computing kpt #: 273 total cpu time spent up to now is 224.7 secs Computing kpt #: 274 total cpu time spent up to now is 225.5 secs Computing kpt #: 275 total cpu time spent up to now is 226.6 secs Computing kpt #: 276 total cpu time spent up to now is 227.8 secs Computing kpt #: 277 total cpu time spent up to now is 228.8 secs Computing kpt #: 278 total cpu time spent up to now is 229.5 secs Computing kpt #: 279 total cpu time spent up to now is 230.6 secs Computing kpt #: 280 total cpu time spent up to now is 231.6 secs Computing kpt #: 281 total cpu time spent up to now is 232.7 secs Computing kpt #: 282 total cpu time spent up to now is 233.7 secs Computing kpt #: 283 total cpu time spent up to now is 234.9 secs Computing kpt #: 284 total cpu time spent up to now is 235.8 secs Computing kpt #: 285 total cpu time spent up to now is 236.9 secs Computing kpt #: 286 total cpu time spent up to now is 237.8 secs Computing kpt #: 287 total cpu time spent up to now is 238.9 secs Computing kpt #: 288 total cpu time spent up to now is 240.0 secs Computing kpt #: 289 total cpu time spent up to now is 241.1 secs Computing kpt #: 290 total cpu time spent up to now is 242.2 secs Computing kpt #: 291 total cpu time spent up to now is 243.2 secs Computing kpt #: 292 total cpu time spent up to now is 244.3 secs Computing kpt #: 293 total cpu time spent up to now is 245.3 secs Computing kpt #: 294 total cpu time spent up to now is 246.4 secs Computing kpt #: 295 total cpu time spent up to now is 247.4 secs Computing kpt #: 296 total cpu time spent up to now is 248.5 secs Computing kpt #: 297 total cpu time spent up to now is 249.5 secs Computing kpt #: 298 total cpu time spent up to now is 250.5 secs Computing kpt #: 299 total cpu time spent up to now is 251.5 secs Computing kpt #: 300 total cpu time spent up to now is 252.5 secs Computing kpt #: 301 total cpu time spent up to now is 253.5 secs Computing kpt #: 302 total cpu time spent up to now is 254.6 secs ethr = 4.17E-08, avg # of iterations = 37.3 total cpu time spent up to now is 254.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6522 -8.6522 -8.1348 -8.1348 0.0842 0.0842 1.5862 1.5862 1.9223 1.9223 2.1122 2.1122 2.9683 2.9683 3.1593 3.1593 7.0673 7.0673 7.2659 7.2659 7.2661 7.2661 7.5465 7.5465 k = 0.0122 0.0070-0.0000 ( 4265 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6517 -8.6517 -8.1347 -8.1347 0.0851 0.0851 1.5852 1.5852 1.9202 1.9202 2.1113 2.1113 2.9649 2.9649 3.1578 3.1578 7.0726 7.0726 7.2641 7.2641 7.2677 7.2677 7.5469 7.5469 k = 0.0244 0.0141-0.0000 ( 4269 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8500 -17.8500 -8.6501 -8.6501 -8.1346 -8.1346 0.0878 0.0878 1.5822 1.5822 1.9141 1.9141 2.1088 2.1088 2.9550 2.9550 3.1535 3.1535 7.0881 7.0881 7.2589 7.2589 7.2725 7.2725 7.5481 7.5481 k = 0.0366 0.0211-0.0000 ( 4269 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8723 -17.8723 -17.8502 -17.8502 -8.6475 -8.6475 -8.1344 -8.1344 0.0924 0.0924 1.5772 1.5772 1.9040 1.9040 2.1045 2.1045 2.9385 2.9385 3.1466 3.1466 7.1118 7.1118 7.2521 7.2521 7.2806 7.2806 7.5503 7.5503 k = 0.0488 0.0282-0.0000 ( 4265 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8723 -17.8723 -17.8504 -17.8504 -8.6439 -8.6439 -8.1341 -8.1341 0.0988 0.0988 1.5700 1.5700 1.8901 1.8901 2.0984 2.0984 2.9157 2.9157 3.1375 3.1375 7.1385 7.1385 7.2490 7.2490 7.2918 7.2918 7.5537 7.5537 k = 0.0610 0.0352-0.0000 ( 4277 PWs) bands (ev): -36.9793 -36.9793 -18.2400 -18.2400 -17.8724 -17.8724 -17.8508 -17.8508 -8.6392 -8.6392 -8.1337 -8.1337 0.1070 0.1070 1.5607 1.5607 1.8727 1.8727 2.0905 2.0905 2.8870 2.8870 3.1263 3.1263 7.1556 7.1556 7.2616 7.2616 7.3060 7.3060 7.5587 7.5587 k = 0.0732 0.0422-0.0000 ( 4273 PWs) bands (ev): -36.9793 -36.9793 -18.2402 -18.2402 -17.8724 -17.8724 -17.8512 -17.8512 -8.6336 -8.6336 -8.1333 -8.1333 0.1168 0.1168 1.5491 1.5491 1.8519 1.8519 2.0809 2.0809 2.8532 2.8532 3.1135 3.1135 7.1533 7.1533 7.2981 7.2981 7.3238 7.3238 7.5664 7.5664 k = 0.0854 0.0493-0.0000 ( 4273 PWs) bands (ev): -36.9793 -36.9793 -18.2404 -18.2404 -17.8724 -17.8724 -17.8516 -17.8516 -8.6270 -8.6270 -8.1328 -8.1328 0.1284 0.1284 1.5351 1.5351 1.8281 1.8281 2.0696 2.0696 2.8150 2.8150 3.0989 3.0989 7.1386 7.1386 7.3387 7.3387 7.3553 7.3553 7.5783 7.5783 k = 0.0976 0.0563-0.0000 ( 4274 PWs) bands (ev): -36.9792 -36.9792 -18.2406 -18.2406 -17.8725 -17.8725 -17.8522 -17.8522 -8.6194 -8.6194 -8.1322 -8.1322 0.1416 0.1416 1.5185 1.5185 1.8014 1.8014 2.0569 2.0569 2.7733 2.7733 3.0828 3.0828 7.1183 7.1183 7.3628 7.3628 7.4098 7.4098 7.5981 7.5981 k = 0.1098 0.0634-0.0000 ( 4272 PWs) bands (ev): -36.9792 -36.9792 -18.2409 -18.2409 -17.8726 -17.8726 -17.8527 -17.8527 -8.6110 -8.6110 -8.1316 -8.1316 0.1564 0.1564 1.4993 1.4993 1.7720 1.7720 2.0430 2.0430 2.7291 2.7291 3.0650 3.0650 7.0953 7.0953 7.3875 7.3875 7.4599 7.4599 7.6321 7.6321 k = 0.1220 0.0704-0.0000 ( 4270 PWs) bands (ev): -36.9792 -36.9792 -18.2411 -18.2411 -17.8726 -17.8726 -17.8534 -17.8534 -8.6016 -8.6016 -8.1309 -8.1309 0.1727 0.1727 1.4771 1.4771 1.7401 1.7401 2.0283 2.0283 2.6833 2.6833 3.0456 3.0456 7.0705 7.0705 7.4139 7.4139 7.4970 7.4970 7.6851 7.6851 k = 0.1341 0.0774-0.0000 ( 4278 PWs) bands (ev): -36.9791 -36.9791 -18.2414 -18.2414 -17.8728 -17.8728 -17.8540 -17.8540 -8.5915 -8.5915 -8.1302 -8.1302 0.1903 0.1903 1.4520 1.4520 1.7061 1.7061 2.0130 2.0130 2.6368 2.6368 3.0246 3.0246 7.0444 7.0444 7.4419 7.4419 7.5221 7.5221 7.7536 7.7536 k = 0.1463 0.0845-0.0000 ( 4290 PWs) bands (ev): -36.9791 -36.9791 -18.2418 -18.2418 -17.8729 -17.8729 -17.8548 -17.8548 -8.5805 -8.5805 -8.1295 -8.1295 0.2093 0.2093 1.4235 1.4235 1.6705 1.6705 1.9977 1.9977 2.5901 2.5901 3.0019 3.0019 7.0172 7.0172 7.4714 7.4714 7.5409 7.5409 7.8293 7.8293 k = 0.1585 0.0915-0.0000 ( 4294 PWs) bands (ev): -36.9790 -36.9790 -18.2421 -18.2421 -17.8731 -17.8731 -17.8555 -17.8555 -8.5688 -8.5688 -8.1287 -8.1287 0.2294 0.2294 1.3915 1.3915 1.6337 1.6337 1.9826 1.9826 2.5439 2.5439 2.9776 2.9776 6.9890 6.9890 7.5018 7.5018 7.5577 7.5577 7.9056 7.9056 k = 0.1707 0.0986-0.0000 ( 4300 PWs) bands (ev): -36.9790 -36.9790 -18.2425 -18.2425 -17.8733 -17.8733 -17.8562 -17.8562 -8.5564 -8.5564 -8.1280 -8.1280 0.2505 0.2505 1.3558 1.3558 1.5965 1.5965 1.9679 1.9679 2.4985 2.4985 2.9518 2.9518 6.9600 6.9600 7.5328 7.5328 7.5748 7.5748 7.9780 7.9780 k = 0.1829 0.1056-0.0000 ( 4302 PWs) bands (ev): -36.9789 -36.9789 -18.2429 -18.2429 -17.8735 -17.8735 -17.8570 -17.8570 -8.5434 -8.5434 -8.1273 -8.1273 0.2725 0.2725 1.3161 1.3161 1.5597 1.5597 1.9540 1.9540 2.4542 2.4542 2.9245 2.9245 6.9303 6.9303 7.5631 7.5631 7.5943 7.5943 8.0441 8.0441 k = 0.1951 0.1127-0.0000 ( 4294 PWs) bands (ev): -36.9788 -36.9788 -18.2433 -18.2433 -17.8737 -17.8737 -17.8577 -17.8577 -8.5298 -8.5298 -8.1266 -8.1266 0.2951 0.2951 1.2727 1.2727 1.5240 1.5240 1.9409 1.9409 2.4112 2.4112 2.8958 2.8958 6.8998 6.8998 7.5910 7.5910 7.6182 7.6182 8.1037 8.1037 k = 0.2073 0.1197-0.0000 ( 4290 PWs) bands (ev): -36.9788 -36.9788 -18.2437 -18.2437 -17.8739 -17.8739 -17.8584 -17.8584 -8.5157 -8.5157 -8.1260 -8.1260 0.3181 0.3181 1.2256 1.2256 1.4900 1.4900 1.9288 1.9288 2.3696 2.3696 2.8658 2.8658 6.8688 6.8688 7.6157 7.6157 7.6475 7.6475 8.1577 8.1577 k = 0.2195 0.1267-0.0000 ( 4294 PWs) bands (ev): -36.9787 -36.9787 -18.2441 -18.2441 -17.8743 -17.8743 -17.8590 -17.8590 -8.5012 -8.5012 -8.1254 -8.1254 0.3412 0.3412 1.1756 1.1756 1.4581 1.4581 1.9176 1.9176 2.3294 2.3294 2.8347 2.8347 6.8375 6.8375 7.6393 7.6393 7.6799 7.6799 8.2074 8.2074 k = 0.2317 0.1338-0.0000 ( 4296 PWs) bands (ev): -36.9786 -36.9786 -18.2446 -18.2446 -17.8746 -17.8746 -17.8597 -17.8597 -8.4862 -8.4862 -8.1249 -8.1249 0.3641 0.3641 1.1232 1.1232 1.4285 1.4285 1.9074 1.9074 2.2905 2.2905 2.8025 2.8025 6.8058 6.8058 7.6635 7.6635 7.7137 7.7137 8.2539 8.2539 k = 0.2439 0.1408-0.0000 ( 4304 PWs) bands (ev): -36.9786 -36.9786 -18.2450 -18.2450 -17.8751 -17.8751 -17.8603 -17.8603 -8.4710 -8.4710 -8.1245 -8.1245 0.3864 0.3864 1.0694 1.0694 1.4016 1.4016 1.8982 1.8982 2.2530 2.2530 2.7694 2.7694 6.7742 6.7742 7.6890 7.6890 7.7481 7.7481 8.2977 8.2977 k = 0.2561 0.1479-0.0000 ( 4308 PWs) bands (ev): -36.9785 -36.9785 -18.2455 -18.2455 -17.8755 -17.8755 -17.8609 -17.8609 -8.4554 -8.4554 -8.1243 -8.1243 0.4075 0.4075 1.0153 1.0153 1.3774 1.3774 1.8899 1.8899 2.2167 2.2167 2.7356 2.7356 6.7426 6.7426 7.7160 7.7160 7.7827 7.7827 8.3390 8.3390 k = 0.2683 0.1549-0.0000 ( 4314 PWs) bands (ev): -36.9785 -36.9785 -18.2459 -18.2459 -17.8761 -17.8761 -17.8614 -17.8614 -8.4398 -8.4398 -8.1242 -8.1242 0.4268 0.4268 0.9618 0.9618 1.3560 1.3560 1.8824 1.8824 2.1816 2.1816 2.7012 2.7012 6.7114 6.7114 7.7445 7.7445 7.8172 7.8172 8.3777 8.3777 k = 0.2805 0.1619-0.0000 ( 4316 PWs) bands (ev): -36.9784 -36.9784 -18.2464 -18.2464 -17.8766 -17.8766 -17.8618 -17.8618 -8.4240 -8.4240 -8.1242 -8.1242 0.4434 0.4434 0.9103 0.9103 1.3377 1.3377 1.8758 1.8758 2.1477 2.1477 2.6663 2.6663 6.6807 6.6807 7.7743 7.7743 7.8515 7.8515 8.4134 8.4134 k = 0.2927 0.1690-0.0000 ( 4308 PWs) bands (ev): -36.9783 -36.9783 -18.2468 -18.2468 -17.8772 -17.8772 -17.8622 -17.8622 -8.4081 -8.4081 -8.1244 -8.1244 0.4563 0.4563 0.8621 0.8621 1.3227 1.3227 1.8699 1.8699 2.1151 2.1151 2.6311 2.6311 6.6507 6.6507 7.8054 7.8054 7.8855 7.8855 8.4454 8.4454 k = 0.3049 0.1760-0.0000 ( 4304 PWs) bands (ev): -36.9783 -36.9783 -18.2472 -18.2472 -17.8778 -17.8778 -17.8625 -17.8625 -8.3923 -8.3923 -8.1249 -8.1249 0.4640 0.4640 0.8187 0.8187 1.3111 1.3111 1.8646 1.8646 2.0837 2.0837 2.5958 2.5958 6.6216 6.6216 7.8374 7.8374 7.9190 7.9190 8.4730 8.4730 k = 0.3171 0.1831-0.0000 ( 4302 PWs) bands (ev): -36.9782 -36.9782 -18.2477 -18.2477 -17.8784 -17.8784 -17.8628 -17.8628 -8.3766 -8.3766 -8.1255 -8.1255 0.4649 0.4649 0.7819 0.7819 1.3032 1.3032 1.8597 1.8597 2.0536 2.0536 2.5605 2.5605 6.5935 6.5935 7.8700 7.8700 7.9520 7.9520 8.4952 8.4952 k = 0.3293 0.1901-0.0000 ( 4302 PWs) bands (ev): -36.9781 -36.9781 -18.2481 -18.2481 -17.8790 -17.8790 -17.8631 -17.8631 -8.3611 -8.3611 -8.1265 -8.1265 0.4579 0.4579 0.7531 0.7531 1.2991 1.2991 1.8550 1.8550 2.0251 2.0251 2.5255 2.5255 6.5666 6.5666 7.9028 7.9028 7.9842 7.9842 8.5114 8.5114 k = 0.3415 0.1971-0.0000 ( 4302 PWs) bands (ev): -36.9781 -36.9781 -18.2485 -18.2485 -17.8797 -17.8797 -17.8633 -17.8633 -8.3458 -8.3458 -8.1277 -8.1277 0.4426 0.4426 0.7327 0.7327 1.2989 1.2989 1.8500 1.8500 1.9984 1.9984 2.4908 2.4908 6.5410 6.5410 7.9353 7.9353 8.0155 8.0155 8.5212 8.5212 k = 0.3537 0.2042-0.0000 ( 4290 PWs) bands (ev): -36.9780 -36.9780 -18.2489 -18.2489 -17.8803 -17.8803 -17.8634 -17.8634 -8.3308 -8.3308 -8.1292 -8.1292 0.4204 0.4204 0.7196 0.7196 1.3026 1.3026 1.8442 1.8442 1.9743 1.9743 2.4567 2.4567 6.5169 6.5169 7.9667 7.9667 8.0458 8.0458 8.5253 8.5253 k = 0.3659 0.2112-0.0000 ( 4302 PWs) bands (ev): -36.9780 -36.9780 -18.2493 -18.2493 -17.8809 -17.8809 -17.8636 -17.8636 -8.3163 -8.3163 -8.1311 -8.1311 0.3936 0.3936 0.7119 0.7119 1.3100 1.3100 1.8365 1.8365 1.9535 1.9535 2.4234 2.4234 6.4942 6.4942 7.9962 7.9962 8.0749 8.0749 8.5251 8.5251 k = 0.3780 0.2183-0.0000 ( 4300 PWs) bands (ev): -36.9779 -36.9779 -18.2496 -18.2496 -17.8815 -17.8815 -17.8637 -17.8637 -8.3021 -8.3021 -8.1333 -8.1333 0.3644 0.3644 0.7074 0.7074 1.3210 1.3210 1.8259 1.8259 1.9372 1.9372 2.3911 2.3911 6.4733 6.4733 8.0227 8.0227 8.1026 8.1026 8.5236 8.5236 k = 0.3902 0.2253-0.0000 ( 4314 PWs) bands (ev): -36.9779 -36.9779 -18.2499 -18.2499 -17.8821 -17.8821 -17.8638 -17.8638 -8.2885 -8.2885 -8.1359 -8.1359 0.3349 0.3349 0.7048 0.7048 1.3351 1.3351 1.8116 1.8116 1.9259 1.9259 2.3600 2.3600 6.4541 6.4541 8.0449 8.0449 8.1286 8.1286 8.5235 8.5235 k = 0.4024 0.2323-0.0000 ( 4306 PWs) bands (ev): -36.9778 -36.9778 -18.2502 -18.2502 -17.8826 -17.8826 -17.8639 -17.8639 -8.2753 -8.2753 -8.1388 -8.1388 0.3063 0.3063 0.7030 0.7030 1.3519 1.3519 1.7938 1.7938 1.9195 1.9195 2.3304 2.3304 6.4367 6.4367 8.0619 8.0619 8.1528 8.1528 8.5278 8.5278 k = 0.4146 0.2394-0.0000 ( 4308 PWs) bands (ev): -36.9778 -36.9778 -18.2505 -18.2505 -17.8830 -17.8830 -17.8639 -17.8639 -8.2629 -8.2629 -8.1422 -8.1422 0.2797 0.2797 0.7016 0.7016 1.3710 1.3710 1.7734 1.7734 1.9169 1.9169 2.3026 2.3026 6.4212 6.4212 8.0731 8.0731 8.1750 8.1750 8.5385 8.5385 k = 0.4268 0.2464-0.0000 ( 4300 PWs) bands (ev): -36.9778 -36.9778 -18.2507 -18.2507 -17.8834 -17.8834 -17.8640 -17.8640 -8.2511 -8.2511 -8.1460 -8.1460 0.2556 0.2556 0.7003 0.7003 1.3916 1.3916 1.7515 1.7515 1.9171 1.9171 2.2769 2.2769 6.4076 6.4076 8.0787 8.0787 8.1950 8.1950 8.5566 8.5566 k = 0.4390 0.2535-0.0000 ( 4292 PWs) bands (ev): -36.9777 -36.9777 -18.2509 -18.2509 -17.8837 -17.8837 -17.8640 -17.8640 -8.2400 -8.2400 -8.1501 -8.1501 0.2347 0.2347 0.6990 0.6990 1.4132 1.4132 1.7290 1.7290 1.9190 1.9190 2.2539 2.2539 6.3961 6.3961 8.0799 8.0799 8.2124 8.2124 8.5817 8.5817 k = 0.4512 0.2605-0.0000 ( 4300 PWs) bands (ev): -36.9777 -36.9777 -18.2511 -18.2511 -17.8841 -17.8841 -17.8640 -17.8640 -8.2299 -8.2299 -8.1545 -8.1545 0.2172 0.2172 0.6979 0.6979 1.4349 1.4349 1.7067 1.7067 1.9219 1.9219 2.2338 2.2338 6.3866 6.3866 8.0780 8.0780 8.2271 8.2271 8.6128 8.6128 k = 0.4634 0.2676-0.0000 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2512 -18.2512 -17.8844 -17.8844 -17.8641 -17.8641 -8.2209 -8.2209 -8.1591 -8.1591 0.2034 0.2034 0.6970 0.6970 1.4556 1.4556 1.6858 1.6858 1.9250 1.9250 2.2173 2.2173 6.3791 6.3791 8.0748 8.0748 8.2387 8.2387 8.6483 8.6483 k = 0.4756 0.2746-0.0000 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2513 -18.2513 -17.8845 -17.8845 -17.8641 -17.8641 -8.2134 -8.2134 -8.1634 -8.1634 0.1934 0.1934 0.6962 0.6962 1.4737 1.4737 1.6677 1.6677 1.9279 1.9279 2.2050 2.2050 6.3738 6.3738 8.0715 8.0715 8.2473 8.2473 8.6860 8.6860 k = 0.4878 0.2816-0.0000 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2081 -8.2081 -8.1667 -8.1667 0.1874 0.1874 0.6957 0.6957 1.4867 1.4867 1.6547 1.6547 1.9299 1.9299 2.1973 2.1973 6.3706 6.3706 8.0692 8.0692 8.2524 8.2524 8.7211 8.7211 k = 0.5000 0.2887-0.0000 ( 4310 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2061 -8.2061 -8.1680 -8.1680 0.1854 0.1854 0.6956 0.6956 1.4915 1.4915 1.6499 1.6499 1.9306 1.9306 2.1947 2.1947 6.3696 6.3696 8.0684 8.0684 8.2542 8.2542 8.7388 8.7388 k = 0.5000 0.2887-0.0000 ( 4310 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2061 -8.2061 -8.1680 -8.1680 0.1854 0.1854 0.6956 0.6956 1.4915 1.4915 1.6499 1.6499 1.9306 1.9306 2.1947 2.1947 6.3696 6.3696 8.0684 8.0684 8.2542 8.2542 8.7388 8.7388 k = 0.4931 0.3007-0.0000 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2060 -8.2060 -8.1679 -8.1679 0.1862 0.1862 0.6956 0.6956 1.4912 1.4912 1.6498 1.6498 1.9280 1.9280 2.1939 2.1939 6.3738 6.3738 8.0669 8.0669 8.2494 8.2494 8.7316 8.7316 k = 0.4861 0.3127-0.0000 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8642 -17.8642 -8.2057 -8.2057 -8.1676 -8.1676 0.1884 0.1884 0.6956 0.6956 1.4904 1.4904 1.6496 1.6496 1.9205 1.9205 2.1915 2.1915 6.3864 6.3864 8.0623 8.0623 8.2359 8.2359 8.7165 8.7166 k = 0.4792 0.3248-0.0000 ( 4326 PWs) bands (ev): -36.9777 -36.9777 -18.2515 -18.2515 -17.8845 -17.8845 -17.8644 -17.8644 -8.2051 -8.2051 -8.1671 -8.1671 0.1922 0.1922 0.6956 0.6956 1.4889 1.4889 1.6493 1.6493 1.9083 1.9083 2.1876 2.1876 6.4071 6.4071 8.0549 8.0549 8.2154 8.2154 8.7004 8.7004 k = 0.4722 0.3368-0.0000 ( 4312 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8844 -17.8844 -17.8646 -17.8646 -8.2044 -8.2044 -8.1664 -8.1664 0.1974 0.1974 0.6955 0.6955 1.4868 1.4868 1.6488 1.6488 1.8918 1.8918 2.1821 2.1821 6.4356 6.4356 8.0445 8.0445 8.1904 8.1904 8.6849 8.6849 k = 0.4653 0.3488-0.0000 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2515 -18.2515 -17.8843 -17.8843 -17.8648 -17.8648 -8.2035 -8.2035 -8.1655 -8.1655 0.2041 0.2041 0.6953 0.6953 1.4839 1.4839 1.6481 1.6481 1.8716 1.8716 2.1752 2.1752 6.4713 6.4713 8.0313 8.0313 8.1629 8.1629 8.6701 8.6701 k = 0.4583 0.3608-0.0000 ( 4314 PWs) bands (ev): -36.9776 -36.9776 -18.2515 -18.2515 -17.8841 -17.8841 -17.8652 -17.8652 -8.2023 -8.2023 -8.1645 -8.1645 0.2121 0.2121 0.6950 0.6950 1.4801 1.4801 1.6472 1.6472 1.8486 1.8486 2.1669 2.1669 6.5137 6.5137 8.0154 8.0154 8.1346 8.1346 8.6556 8.6556 k = 0.4514 0.3729-0.0000 ( 4308 PWs) bands (ev): -36.9776 -36.9776 -18.2515 -18.2515 -17.8839 -17.8839 -17.8655 -17.8655 -8.2010 -8.2010 -8.1633 -8.1633 0.2215 0.2215 0.6943 0.6943 1.4752 1.4752 1.6459 1.6459 1.8236 1.8236 2.1574 2.1574 6.5619 6.5619 7.9971 7.9971 8.1068 8.1068 8.6411 8.6411 k = 0.4444 0.3849-0.0000 ( 4300 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8836 -17.8836 -17.8659 -17.8659 -8.1994 -8.1994 -8.1620 -8.1620 0.2321 0.2321 0.6933 0.6933 1.4691 1.4691 1.6439 1.6439 1.7978 1.7978 2.1467 2.1467 6.6153 6.6153 7.9764 7.9764 8.0801 8.0801 8.6264 8.6264 k = 0.4375 0.3969-0.0000 ( 4304 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8834 -17.8834 -17.8664 -17.8664 -8.1977 -8.1977 -8.1606 -8.1606 0.2439 0.2439 0.6919 0.6919 1.4614 1.4614 1.6408 1.6408 1.7728 1.7728 2.1350 2.1350 6.6729 6.6729 7.9538 7.9538 8.0551 8.0551 8.6114 8.6114 k = 0.4306 0.4090-0.0000 ( 4307 PWs) bands (ev): -36.9776 -36.9776 -18.2517 -18.2517 -17.8831 -17.8831 -17.8669 -17.8669 -8.1959 -8.1959 -8.1592 -8.1592 0.2568 0.2568 0.6899 0.6899 1.4520 1.4520 1.6357 1.6357 1.7502 1.7502 2.1225 2.1225 6.7340 6.7340 7.9296 7.9296 8.0319 8.0319 8.5963 8.5963 k = 0.4236 0.4210-0.0000 ( 4315 PWs) bands (ev): -36.9776 -36.9776 -18.2518 -18.2518 -17.8828 -17.8828 -17.8675 -17.8675 -8.1938 -8.1938 -8.1578 -8.1578 0.2706 0.2706 0.6871 0.6871 1.4407 1.4407 1.6276 1.6276 1.7322 1.7322 2.1091 2.1091 6.7975 6.7975 7.9042 7.9042 8.0107 8.0107 8.5813 8.5813 k = 0.4167 0.4330-0.0000 ( 4313 PWs) bands (ev): -36.9776 -36.9776 -18.2518 -18.2518 -17.8825 -17.8825 -17.8680 -17.8680 -8.1917 -8.1917 -8.1564 -8.1564 0.2851 0.2851 0.6836 0.6836 1.4273 1.4273 1.6161 1.6161 1.7201 1.7201 2.0952 2.0952 6.8625 6.8625 7.8781 7.8781 7.9914 7.9914 8.5665 8.5665 k = 0.4097 0.4450-0.0000 ( 4309 PWs) bands (ev): -36.9776 -36.9776 -18.2519 -18.2519 -17.8822 -17.8822 -17.8686 -17.8686 -8.1894 -8.1894 -8.1551 -8.1551 0.3003 0.3003 0.6792 0.6792 1.4119 1.4119 1.6018 1.6018 1.7139 1.7139 2.0808 2.0808 6.9281 6.9281 7.8518 7.8518 7.9737 7.9737 8.5524 8.5524 k = 0.4028 0.4571-0.0000 ( 4313 PWs) bands (ev): -36.9775 -36.9775 -18.2520 -18.2520 -17.8818 -17.8818 -17.8692 -17.8692 -8.1869 -8.1869 -8.1539 -8.1539 0.3160 0.3160 0.6738 0.6738 1.3949 1.3949 1.5865 1.5865 1.7124 1.7124 2.0660 2.0660 6.9933 6.9933 7.8261 7.8261 7.9575 7.9575 8.5392 8.5392 k = 0.3958 0.4691-0.0000 ( 4315 PWs) bands (ev): -36.9775 -36.9775 -18.2520 -18.2520 -17.8815 -17.8815 -17.8698 -17.8698 -8.1844 -8.1844 -8.1529 -8.1529 0.3318 0.3318 0.6675 0.6675 1.3768 1.3768 1.5715 1.5715 1.7143 1.7143 2.0509 2.0509 7.0570 7.0570 7.8014 7.8014 7.9424 7.9424 8.5273 8.5273 k = 0.3889 0.4811-0.0000 ( 4315 PWs) bands (ev): -36.9775 -36.9775 -18.2521 -18.2521 -17.8811 -17.8811 -17.8704 -17.8704 -8.1817 -8.1817 -8.1520 -8.1520 0.3476 0.3476 0.6603 0.6603 1.3583 1.3583 1.5577 1.5577 1.7187 1.7187 2.0356 2.0356 7.1181 7.1181 7.7787 7.7787 7.9281 7.9281 8.5172 8.5172 k = 0.3819 0.4932-0.0000 ( 4317 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8808 -17.8808 -17.8709 -17.8709 -8.1790 -8.1790 -8.1515 -8.1515 0.3629 0.3629 0.6523 0.6523 1.3403 1.3403 1.5454 1.5454 1.7250 1.7250 2.0202 2.0202 7.1752 7.1752 7.7589 7.7589 7.9141 7.9141 8.5093 8.5093 k = 0.3750 0.5052-0.0000 ( 4325 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8804 -17.8804 -17.8715 -17.8715 -8.1762 -8.1762 -8.1512 -8.1512 0.3774 0.3774 0.6439 0.6439 1.3234 1.3234 1.5349 1.5349 1.7326 1.7326 2.0050 2.0050 7.2270 7.2270 7.7430 7.7430 7.9002 7.9002 8.5041 8.5041 k = 0.3681 0.5172-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8801 -17.8801 -17.8720 -17.8720 -8.1734 -8.1734 -8.1513 -8.1513 0.3907 0.3907 0.6355 0.6355 1.3084 1.3084 1.5260 1.5260 1.7412 1.7412 1.9901 1.9901 7.2719 7.2719 7.7323 7.7323 7.8859 7.8859 8.5018 8.5018 k = 0.3611 0.5292-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8798 -17.8798 -17.8725 -17.8725 -8.1705 -8.1705 -8.1518 -8.1518 0.4023 0.4023 0.6276 0.6276 1.2957 1.2957 1.5187 1.5187 1.7503 1.7503 1.9759 1.9759 7.3085 7.3085 7.7279 7.7279 7.8710 7.8710 8.5029 8.5029 k = 0.3542 0.5413-0.0000 ( 4321 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8795 -17.8795 -17.8728 -17.8728 -8.1676 -8.1676 -8.1528 -8.1528 0.4116 0.4116 0.6208 0.6208 1.2855 1.2855 1.5132 1.5132 1.7592 1.7592 1.9630 1.9630 7.3358 7.3358 7.7300 7.7300 7.8557 7.8557 8.5076 8.5076 k = 0.3472 0.5533-0.0000 ( 4321 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8794 -17.8794 -17.8731 -17.8731 -8.1647 -8.1647 -8.1542 -8.1542 0.4183 0.4183 0.6156 0.6156 1.2782 1.2782 1.5092 1.5092 1.7671 1.7671 1.9522 1.9522 7.3536 7.3536 7.7380 7.7380 7.8403 7.8403 8.5159 8.5159 k = 0.3403 0.5653-0.0000 ( 4325 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8793 -17.8793 -17.8733 -17.8733 -8.1619 -8.1619 -8.1562 -8.1562 0.4222 0.4222 0.6125 0.6125 1.2738 1.2738 1.5069 1.5069 1.7728 1.7728 1.9448 1.9448 7.3630 7.3630 7.7484 7.7484 7.8268 7.8268 8.5276 8.5276 k = 0.3333 0.5774-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1597 -8.1597 -8.1580 -8.1580 0.4233 0.4233 0.6115 0.6115 1.2723 1.2723 1.5062 1.5062 1.7749 1.7749 1.9420 1.9420 7.3657 7.3657 7.7541 7.7541 7.8205 7.8205 8.5383 8.5385 k = 0.3333 0.5774-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1597 -8.1597 -8.1580 -8.1580 0.4233 0.4233 0.6115 0.6115 1.2723 1.2723 1.5062 1.5062 1.7749 1.7749 1.9420 1.9420 7.3657 7.3657 7.7541 7.7541 7.8205 7.8205 8.5383 8.5387 k = 0.3262 0.5651-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8793 -17.8793 -17.8733 -17.8733 -8.1622 -8.1622 -8.1558 -8.1558 0.4223 0.4223 0.6124 0.6124 1.2738 1.2738 1.5069 1.5069 1.7725 1.7725 1.9451 1.9451 7.3635 7.3635 7.7469 7.7469 7.8278 7.8278 8.5264 8.5264 k = 0.3191 0.5528-0.0000 ( 4325 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8793 -17.8793 -17.8731 -17.8731 -8.1661 -8.1661 -8.1530 -8.1530 0.4199 0.4199 0.6147 0.6147 1.2782 1.2782 1.5091 1.5091 1.7655 1.7655 1.9543 1.9543 7.3578 7.3578 7.7292 7.7292 7.8447 7.8447 8.5119 8.5119 k = 0.3121 0.5405-0.0000 ( 4325 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8795 -17.8795 -17.8729 -17.8729 -8.1707 -8.1707 -8.1503 -8.1503 0.4169 0.4169 0.6179 0.6179 1.2852 1.2852 1.5124 1.5124 1.7550 1.7550 1.9689 1.9689 7.3498 7.3498 7.7066 7.7066 7.8648 7.8648 8.4991 8.4991 k = 0.3050 0.5282-0.0000 ( 4325 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8796 -17.8796 -17.8726 -17.8726 -8.1760 -8.1760 -8.1476 -8.1476 0.4143 0.4143 0.6214 0.6214 1.2946 1.2946 1.5165 1.5165 1.7425 1.7425 1.9878 1.9878 7.3403 7.3403 7.6815 7.6815 7.8855 7.8855 8.4880 8.4880 k = 0.2979 0.5159-0.0000 ( 4321 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8798 -17.8798 -17.8722 -17.8722 -8.1821 -8.1821 -8.1450 -8.1450 0.4127 0.4127 0.6248 0.6248 1.3059 1.3059 1.5210 1.5210 1.7296 1.7296 2.0100 2.0100 7.3296 7.3296 7.6549 7.6549 7.9059 7.9059 8.4783 8.4783 k = 0.2908 0.5036-0.0000 ( 4321 PWs) bands (ev): -36.9775 -36.9775 -18.2521 -18.2521 -17.8799 -17.8799 -17.8718 -17.8718 -8.1890 -8.1890 -8.1425 -8.1425 0.4127 0.4127 0.6280 0.6280 1.3186 1.3186 1.5253 1.5253 1.7180 1.7180 2.0348 2.0348 7.3181 7.3181 7.6273 7.6273 7.9261 7.9261 8.4696 8.4696 k = 0.2837 0.4914-0.0000 ( 4321 PWs) bands (ev): -36.9775 -36.9775 -18.2520 -18.2520 -17.8800 -17.8800 -17.8714 -17.8714 -8.1966 -8.1966 -8.1401 -8.1401 0.4147 0.4147 0.6308 0.6308 1.3319 1.3319 1.5287 1.5287 1.7093 1.7093 2.0618 2.0618 7.3060 7.3060 7.5990 7.5990 7.9460 7.9460 8.4613 8.4613 k = 0.2766 0.4791-0.0000 ( 4317 PWs) bands (ev): -36.9776 -36.9776 -18.2518 -18.2518 -17.8800 -17.8800 -17.8710 -17.8710 -8.2050 -8.2050 -8.1378 -8.1378 0.4190 0.4190 0.6331 0.6331 1.3449 1.3449 1.5310 1.5310 1.7050 1.7050 2.0906 2.0906 7.2934 7.2934 7.5703 7.5703 7.9660 7.9660 8.4529 8.4529 k = 0.2695 0.4668-0.0000 ( 4299 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8800 -17.8800 -17.8705 -17.8705 -8.2142 -8.2142 -8.1357 -8.1357 0.4259 0.4259 0.6350 0.6350 1.3562 1.3562 1.5326 1.5326 1.7059 1.7059 2.1210 2.1210 7.2805 7.2805 7.5416 7.5416 7.9861 7.9861 8.4439 8.4439 k = 0.2624 0.4545-0.0000 ( 4299 PWs) bands (ev): -36.9776 -36.9776 -18.2514 -18.2514 -17.8800 -17.8800 -17.8700 -17.8700 -8.2241 -8.2241 -8.1338 -8.1338 0.4355 0.4355 0.6366 0.6366 1.3641 1.3641 1.5349 1.5349 1.7124 1.7124 2.1526 2.1526 7.2675 7.2675 7.5128 7.5128 8.0064 8.0064 8.4337 8.4337 k = 0.2553 0.4422-0.0000 ( 4297 PWs) bands (ev): -36.9776 -36.9776 -18.2512 -18.2512 -17.8799 -17.8799 -17.8696 -17.8696 -8.2347 -8.2347 -8.1319 -8.1319 0.4476 0.4476 0.6380 0.6380 1.3672 1.3672 1.5400 1.5400 1.7239 1.7239 2.1854 2.1854 7.2545 7.2545 7.4843 7.4843 8.0265 8.0265 8.4220 8.4220 k = 0.2482 0.4299-0.0000 ( 4301 PWs) bands (ev): -36.9777 -36.9777 -18.2509 -18.2509 -17.8798 -17.8798 -17.8691 -17.8691 -8.2461 -8.2461 -8.1303 -8.1303 0.4620 0.4620 0.6395 0.6395 1.3650 1.3650 1.5493 1.5493 1.7397 1.7397 2.2192 2.2192 7.2419 7.2419 7.4562 7.4562 8.0462 8.0462 8.4082 8.4082 k = 0.2411 0.4177-0.0000 ( 4307 PWs) bands (ev): -36.9777 -36.9777 -18.2507 -18.2507 -17.8796 -17.8796 -17.8687 -17.8687 -8.2581 -8.2581 -8.1288 -8.1288 0.4783 0.4783 0.6416 0.6416 1.3581 1.3581 1.5629 1.5629 1.7591 1.7591 2.2539 2.2539 7.2299 7.2299 7.4286 7.4286 8.0649 8.0649 8.3922 8.3922 k = 0.2340 0.4054-0.0000 ( 4309 PWs) bands (ev): -36.9778 -36.9778 -18.2504 -18.2504 -17.8794 -17.8794 -17.8682 -17.8682 -8.2708 -8.2708 -8.1274 -8.1274 0.4955 0.4955 0.6450 0.6450 1.3481 1.3481 1.5799 1.5799 1.7813 1.7813 2.2892 2.2892 7.2188 7.2188 7.4018 7.4018 8.0820 8.0820 8.3736 8.3736 k = 0.2270 0.3931-0.0000 ( 4303 PWs) bands (ev): -36.9778 -36.9778 -18.2501 -18.2501 -17.8792 -17.8792 -17.8677 -17.8677 -8.2840 -8.2840 -8.1263 -8.1263 0.5121 0.5121 0.6511 0.6511 1.3366 1.3366 1.5995 1.5995 1.8060 1.8060 2.3252 2.3252 7.2087 7.2087 7.3759 7.3759 8.0968 8.0968 8.3526 8.3526 k = 0.2199 0.3808-0.0000 ( 4301 PWs) bands (ev): -36.9779 -36.9779 -18.2497 -18.2497 -17.8789 -17.8789 -17.8673 -17.8673 -8.2978 -8.2978 -8.1253 -8.1253 0.5258 0.5258 0.6620 0.6620 1.3253 1.3253 1.6206 1.6206 1.8327 1.8327 2.3618 2.3618 7.1998 7.1998 7.3510 7.3510 8.1087 8.1087 8.3290 8.3290 k = 0.2128 0.3685-0.0000 ( 4299 PWs) bands (ev): -36.9779 -36.9779 -18.2494 -18.2494 -17.8785 -17.8785 -17.8668 -17.8668 -8.3121 -8.3121 -8.1244 -8.1244 0.5343 0.5343 0.6795 0.6795 1.3150 1.3150 1.6427 1.6427 1.8614 1.8614 2.3986 2.3986 7.1923 7.1923 7.3273 7.3273 8.1168 8.1168 8.3035 8.3035 k = 0.2057 0.3562-0.0000 ( 4291 PWs) bands (ev): -36.9780 -36.9780 -18.2490 -18.2490 -17.8782 -17.8782 -17.8663 -17.8663 -8.3269 -8.3269 -8.1237 -8.1237 0.5366 0.5366 0.7046 0.7046 1.3069 1.3069 1.6651 1.6651 1.8916 1.8916 2.4358 2.4358 7.1863 7.1863 7.3048 7.3048 8.1203 8.1203 8.2768 8.2768 k = 0.1986 0.3440-0.0000 ( 4299 PWs) bands (ev): -36.9780 -36.9780 -18.2486 -18.2486 -17.8778 -17.8778 -17.8658 -17.8658 -8.3420 -8.3420 -8.1232 -8.1232 0.5331 0.5331 0.7364 0.7364 1.3014 1.3014 1.6876 1.6876 1.9234 1.9234 2.4731 2.4731 7.1818 7.1818 7.2838 7.2838 8.1178 8.1178 8.2504 8.2504 k = 0.1915 0.3317-0.0000 ( 4299 PWs) bands (ev): -36.9781 -36.9781 -18.2482 -18.2482 -17.8774 -17.8774 -17.8653 -17.8653 -8.3574 -8.3574 -8.1228 -8.1228 0.5248 0.5248 0.7736 0.7736 1.2991 1.2991 1.7099 1.7099 1.9565 1.9565 2.5105 2.5105 7.1789 7.1789 7.2645 7.2645 8.1077 8.1077 8.2266 8.2266 k = 0.1844 0.3194-0.0000 ( 4295 PWs) bands (ev): -36.9782 -36.9782 -18.2477 -18.2477 -17.8770 -17.8770 -17.8647 -17.8647 -8.3731 -8.3731 -8.1226 -8.1226 0.5128 0.5128 0.8150 0.8150 1.3003 1.3003 1.7319 1.7319 1.9909 1.9909 2.5478 2.5478 7.1772 7.1772 7.2470 7.2470 8.0887 8.0887 8.2070 8.2070 k = 0.1773 0.3071-0.0000 ( 4291 PWs) bands (ev): -36.9782 -36.9782 -18.2473 -18.2473 -17.8766 -17.8766 -17.8641 -17.8641 -8.3890 -8.3890 -8.1225 -8.1225 0.4977 0.4977 0.8596 0.8596 1.3052 1.3052 1.7535 1.7535 2.0265 2.0265 2.5849 2.5849 7.1765 7.1765 7.2318 7.2318 8.0613 8.0613 8.1918 8.1918 k = 0.1702 0.2948-0.0000 ( 4291 PWs) bands (ev): -36.9783 -36.9783 -18.2468 -18.2468 -17.8762 -17.8762 -17.8636 -17.8636 -8.4050 -8.4050 -8.1226 -8.1226 0.4802 0.4802 0.9067 0.9067 1.3139 1.3139 1.7745 1.7745 2.0633 2.0633 2.6217 2.6217 7.1757 7.1757 7.2197 7.2197 8.0279 8.0279 8.1794 8.1794 k = 0.1631 0.2825-0.0000 ( 4283 PWs) bands (ev): -36.9783 -36.9783 -18.2464 -18.2464 -17.8757 -17.8757 -17.8629 -17.8629 -8.4210 -8.4210 -8.1227 -8.1227 0.4606 0.4606 0.9556 0.9556 1.3263 1.3263 1.7949 1.7949 2.1011 2.1011 2.6581 2.6581 7.1736 7.1736 7.2121 7.2121 7.9908 7.9908 8.1681 8.1681 k = 0.1560 0.2702-0.0000 ( 4291 PWs) bands (ev): -36.9784 -36.9784 -18.2460 -18.2460 -17.8754 -17.8754 -17.8623 -17.8623 -8.4370 -8.4370 -8.1230 -8.1230 0.4394 0.4394 1.0056 1.0056 1.3424 1.3424 1.8147 1.8147 2.1399 2.1399 2.6940 2.6940 7.1688 7.1688 7.2100 7.2100 7.9519 7.9519 8.1565 8.1565 k = 0.1489 0.2580-0.0000 ( 4299 PWs) bands (ev): -36.9785 -36.9785 -18.2455 -18.2455 -17.8750 -17.8750 -17.8616 -17.8616 -8.4529 -8.4529 -8.1234 -8.1234 0.4170 0.4170 1.0561 1.0561 1.3622 1.3622 1.8340 1.8340 2.1798 2.1798 2.7292 2.7292 7.1624 7.1624 7.2123 7.2123 7.9122 7.9122 8.1439 8.1439 k = 0.1418 0.2457-0.0000 ( 4299 PWs) bands (ev): -36.9786 -36.9786 -18.2451 -18.2451 -17.8747 -17.8747 -17.8609 -17.8609 -8.4686 -8.4686 -8.1238 -8.1238 0.3938 0.3938 1.1062 1.1062 1.3856 1.3856 1.8528 1.8528 2.2207 2.2207 2.7638 2.7638 7.1557 7.1557 7.2173 7.2173 7.8725 7.8725 8.1298 8.1298 k = 0.1348 0.2334-0.0000 ( 4301 PWs) bands (ev): -36.9786 -36.9786 -18.2446 -18.2446 -17.8744 -17.8744 -17.8602 -17.8602 -8.4840 -8.4840 -8.1244 -8.1244 0.3700 0.3700 1.1553 1.1553 1.4124 1.4124 1.8712 1.8712 2.2626 2.2626 2.7974 2.7974 7.1497 7.1497 7.2236 7.2236 7.8335 7.8335 8.1134 8.1134 k = 0.1277 0.2211-0.0000 ( 4303 PWs) bands (ev): -36.9787 -36.9787 -18.2442 -18.2442 -17.8741 -17.8741 -17.8595 -17.8595 -8.4991 -8.4991 -8.1250 -8.1250 0.3460 0.3460 1.2027 1.2027 1.4425 1.4425 1.8892 1.8892 2.3056 2.3056 2.8300 2.8300 7.1450 7.1450 7.2306 7.2306 7.7957 7.7957 8.0939 8.0939 k = 0.1206 0.2088-0.0000 ( 4299 PWs) bands (ev): -36.9788 -36.9788 -18.2438 -18.2438 -17.8738 -17.8738 -17.8587 -17.8587 -8.5139 -8.5139 -8.1257 -8.1257 0.3221 0.3221 1.2476 1.2476 1.4757 1.4757 1.9069 1.9069 2.3495 2.3495 2.8616 2.8616 7.1418 7.1418 7.2377 7.2377 7.7594 7.7594 8.0700 8.0700 k = 0.1135 0.1965-0.0000 ( 4311 PWs) bands (ev): -36.9788 -36.9788 -18.2434 -18.2434 -17.8736 -17.8736 -17.8580 -17.8580 -8.5282 -8.5282 -8.1264 -8.1264 0.2985 0.2985 1.2896 1.2896 1.5114 1.5114 1.9244 1.9244 2.3945 2.3945 2.8920 2.8920 7.1400 7.1400 7.2443 7.2443 7.7250 7.7250 8.0401 8.0401 k = 0.1064 0.1843-0.0000 ( 4311 PWs) bands (ev): -36.9789 -36.9789 -18.2430 -18.2430 -17.8734 -17.8734 -17.8572 -17.8572 -8.5419 -8.5419 -8.1271 -8.1271 0.2754 0.2754 1.3284 1.3284 1.5491 1.5491 1.9418 1.9418 2.4405 2.4405 2.9210 2.9210 7.1400 7.1400 7.2500 7.2500 7.6927 7.6927 8.0023 8.0023 k = 0.0993 0.1720-0.0000 ( 4303 PWs) bands (ev): -36.9790 -36.9790 -18.2426 -18.2426 -17.8732 -17.8732 -17.8564 -17.8564 -8.5551 -8.5551 -8.1279 -8.1279 0.2530 0.2530 1.3641 1.3641 1.5879 1.5879 1.9591 1.9591 2.4873 2.4873 2.9487 2.9487 7.1416 7.1416 7.2544 7.2544 7.6628 7.6628 7.9550 7.9550 k = 0.0922 0.1597-0.0000 ( 4295 PWs) bands (ev): -36.9790 -36.9790 -18.2422 -18.2422 -17.8730 -17.8730 -17.8556 -17.8556 -8.5677 -8.5677 -8.1286 -8.1286 0.2315 0.2315 1.3967 1.3967 1.6268 1.6268 1.9763 1.9763 2.5349 2.5349 2.9749 2.9749 7.1449 7.1449 7.2573 7.2573 7.6352 7.6352 7.8977 7.8977 k = 0.0851 0.1474-0.0000 ( 4291 PWs) bands (ev): -36.9791 -36.9791 -18.2418 -18.2418 -17.8729 -17.8729 -17.8549 -17.8549 -8.5795 -8.5795 -8.1294 -8.1294 0.2111 0.2111 1.4263 1.4263 1.6651 1.6651 1.9933 1.9933 2.5829 2.5829 2.9995 2.9995 7.1499 7.1499 7.2581 7.2581 7.6095 7.6095 7.8318 7.8318 k = 0.0780 0.1351-0.0000 ( 4291 PWs) bands (ev): -36.9791 -36.9791 -18.2415 -18.2415 -17.8728 -17.8728 -17.8541 -17.8541 -8.5906 -8.5906 -8.1301 -8.1301 0.1919 0.1919 1.4532 1.4532 1.7019 1.7019 2.0100 2.0100 2.6310 2.6310 3.0225 3.0225 7.1566 7.1566 7.2567 7.2567 7.5847 7.5847 7.7610 7.7610 k = 0.0709 0.1228-0.0000 ( 4275 PWs) bands (ev): -36.9792 -36.9792 -18.2412 -18.2412 -17.8726 -17.8726 -17.8534 -17.8534 -8.6009 -8.6009 -8.1308 -8.1308 0.1740 0.1740 1.4774 1.4774 1.7369 1.7369 2.0261 2.0261 2.6788 2.6788 3.0439 3.0439 7.1650 7.1650 7.2528 7.2528 7.5577 7.5577 7.6920 7.6920 k = 0.0638 0.1106-0.0000 ( 4267 PWs) bands (ev): -36.9792 -36.9792 -18.2409 -18.2409 -17.8725 -17.8725 -17.8528 -17.8528 -8.6104 -8.6104 -8.1315 -8.1315 0.1575 0.1575 1.4990 1.4990 1.7695 1.7695 2.0415 2.0415 2.7255 2.7255 3.0636 3.0636 7.1749 7.1749 7.2462 7.2462 7.5216 7.5216 7.6351 7.6351 k = 0.0567 0.0983-0.0000 ( 4263 PWs) bands (ev): -36.9792 -36.9792 -18.2406 -18.2406 -17.8725 -17.8725 -17.8522 -17.8522 -8.6190 -8.6190 -8.1322 -8.1322 0.1425 0.1425 1.5180 1.5180 1.7995 1.7995 2.0558 2.0558 2.7704 2.7704 3.0817 3.0817 7.1860 7.1860 7.2364 7.2364 7.4711 7.4711 7.5990 7.5990 k = 0.0496 0.0860-0.0000 ( 4263 PWs) bands (ev): -36.9793 -36.9793 -18.2404 -18.2404 -17.8724 -17.8724 -17.8516 -17.8516 -8.6266 -8.6266 -8.1327 -8.1327 0.1291 0.1291 1.5345 1.5345 1.8267 1.8267 2.0689 2.0689 2.8128 2.8128 3.0981 3.0981 7.1977 7.1977 7.2230 7.2230 7.4146 7.4146 7.5788 7.5788 k = 0.0426 0.0737-0.0000 ( 4263 PWs) bands (ev): -36.9793 -36.9793 -18.2402 -18.2402 -17.8724 -17.8724 -17.8512 -17.8512 -8.6333 -8.6333 -8.1333 -8.1333 0.1173 0.1173 1.5486 1.5486 1.8509 1.8509 2.0804 2.0804 2.8515 2.8515 3.1128 3.1128 7.1989 7.1989 7.2149 7.2149 7.3637 7.3637 7.5668 7.5668 k = 0.0355 0.0614-0.0000 ( 4265 PWs) bands (ev): -36.9793 -36.9793 -18.2400 -18.2400 -17.8723 -17.8723 -17.8508 -17.8508 -8.6390 -8.6390 -8.1337 -8.1337 0.1073 0.1073 1.5603 1.5603 1.8720 1.8720 2.0902 2.0902 2.8859 2.8859 3.1259 3.1259 7.1739 7.1739 7.2262 7.2262 7.3248 7.3248 7.5590 7.5590 k = 0.0284 0.0491-0.0000 ( 4273 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8723 -17.8723 -17.8504 -17.8504 -8.6438 -8.6438 -8.1341 -8.1341 0.0990 0.0990 1.5698 1.5698 1.8896 1.8896 2.0982 2.0982 2.9149 2.9149 3.1372 3.1372 7.1430 7.1430 7.2385 7.2385 7.2989 7.2989 7.5538 7.5538 k = 0.0213 0.0369-0.0000 ( 4275 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8723 -17.8723 -17.8502 -17.8502 -8.6475 -8.6475 -8.1344 -8.1344 0.0925 0.0925 1.5770 1.5770 1.9037 1.9037 2.1044 2.1044 2.9380 2.9380 3.1464 3.1464 7.1128 7.1128 7.2496 7.2496 7.2827 7.2827 7.5503 7.5503 k = 0.0142 0.0246-0.0000 ( 4277 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8500 -17.8500 -8.6501 -8.6501 -8.1346 -8.1346 0.0879 0.0879 1.5822 1.5822 1.9140 1.9140 2.1087 2.1087 2.9548 2.9548 3.1534 3.1534 7.0884 7.0884 7.2584 7.2584 7.2729 7.2729 7.5481 7.5481 k = 0.0071 0.0123-0.0000 ( 4267 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6517 -8.6517 -8.1347 -8.1347 0.0851 0.0851 1.5852 1.5852 1.9202 1.9202 2.1113 2.1113 2.9649 2.9649 3.1578 3.1578 7.0727 7.0727 7.2641 7.2641 7.2677 7.2677 7.5469 7.5469 k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6522 -8.6522 -8.1348 -8.1348 0.0842 0.0842 1.5862 1.5862 1.9223 1.9223 2.1122 2.1122 2.9683 2.9683 3.1593 3.1593 7.0673 7.0673 7.2659 7.2659 7.2661 7.2661 7.5465 7.5465 k = 0.0000 0.0000 0.0000 ( 4271 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6522 -8.6522 -8.1348 -8.1348 0.0842 0.0842 1.5862 1.5862 1.9223 1.9223 2.1122 2.1122 2.9683 2.9683 3.1593 3.1593 7.0673 7.0673 7.2659 7.2659 7.2661 7.2661 7.5465 7.5465 k = 0.0000 0.0000 0.0140 ( 4265 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6518 -8.6518 -8.1354 -8.1354 0.0862 0.0862 1.5866 1.5866 1.9212 1.9212 2.1125 2.1125 2.9677 2.9677 3.1552 3.1552 7.0698 7.0698 7.2657 7.2657 7.2659 7.2659 7.5486 7.5486 k = 0.0000 0.0000 0.0280 ( 4265 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.6503 -8.6503 -8.1372 -8.1372 0.0922 0.0922 1.5878 1.5878 1.9178 1.9178 2.1136 2.1136 2.9660 2.9660 3.1431 3.1431 7.0770 7.0770 7.2650 7.2650 7.2652 7.2652 7.5552 7.5552 k = 0.0000 0.0000 0.0420 ( 4277 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.6480 -8.6480 -8.1401 -8.1401 0.1023 0.1023 1.5897 1.5897 1.9121 1.9121 2.1155 2.1155 2.9632 2.9632 3.1232 3.1232 7.0882 7.0882 7.2639 7.2639 7.2640 7.2640 7.5668 7.5668 k = 0.0000 0.0000 0.0560 ( 4259 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8722 -17.8722 -17.8498 -17.8498 -8.6447 -8.6447 -8.1442 -8.1442 0.1163 0.1163 1.5924 1.5924 1.9042 1.9042 2.1180 2.1180 2.9593 2.9593 3.0962 3.0962 7.1019 7.1019 7.2624 7.2624 7.2625 7.2625 7.5841 7.5841 k = 0.0000 0.0000 0.0700 ( 4247 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8722 -17.8722 -17.8498 -17.8498 -8.6405 -8.6405 -8.1494 -8.1494 0.1343 0.1343 1.5957 1.5957 1.8940 1.8940 2.1212 2.1212 2.9544 2.9544 3.0626 3.0626 7.1168 7.1168 7.2604 7.2604 7.2607 7.2607 7.6079 7.6079 k = 0.0000 0.0000 0.0840 ( 4247 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8722 -17.8722 -17.8498 -17.8498 -8.6354 -8.6354 -8.1557 -8.1557 0.1560 0.1560 1.5995 1.5995 1.8817 1.8817 2.1250 2.1250 2.9485 2.9485 3.0234 3.0234 7.1314 7.1314 7.2580 7.2580 7.2585 7.2585 7.6389 7.6389 k = 0.0000 0.0000 0.0980 ( 4277 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.6295 -8.6295 -8.1630 -8.1630 0.1814 0.1814 1.6037 1.6037 1.8672 1.8672 2.1294 2.1294 2.9418 2.9418 2.9793 2.9793 7.1443 7.1443 7.2553 7.2553 7.2560 7.2560 7.6771 7.6771 k = 0.0000 0.0000 0.1119 ( 4277 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.6228 -8.6228 -8.1712 -8.1712 0.2103 0.2103 1.6079 1.6079 1.8507 1.8507 2.1343 2.1343 2.9315 2.9315 2.9344 2.9344 7.1550 7.1550 7.2523 7.2523 7.2533 7.2533 7.7222 7.7222 k = 0.0000 0.0000 0.1259 ( 4277 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.6153 -8.6153 -8.1804 -8.1804 0.2427 0.2427 1.6119 1.6119 1.8324 1.8324 2.1397 2.1397 2.8808 2.8808 2.9263 2.9263 7.1630 7.1630 7.2491 7.2491 7.2504 7.2504 7.7727 7.7727 k = 0.0000 0.0000 0.1399 ( 4276 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.6071 -8.6071 -8.1903 -8.1903 0.2783 0.2783 1.6150 1.6150 1.8129 1.8129 2.1455 2.1455 2.8284 2.8284 2.9177 2.9177 7.1686 7.1686 7.2457 7.2457 7.2474 7.2474 7.8269 7.8269 k = 0.0000 0.0000 0.1539 ( 4282 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.5982 -8.5982 -8.2009 -8.2009 0.3168 0.3168 1.6162 1.6162 1.7929 1.7929 2.1515 2.1515 2.7753 2.7753 2.9087 2.9087 7.1722 7.1722 7.2422 7.2422 7.2442 7.2442 7.8827 7.8827 k = 0.0000 0.0000 0.1679 ( 4258 PWs) bands (ev): -36.9794 -36.9794 -18.2396 -18.2396 -17.8723 -17.8723 -17.8498 -17.8498 -8.5887 -8.5887 -8.2121 -8.2121 0.3580 0.3580 1.6139 1.6139 1.7741 1.7741 2.1578 2.1578 2.7225 2.7225 2.8995 2.8995 7.1741 7.1741 7.2388 7.2388 7.2410 7.2410 7.9378 7.9378 k = 0.0000 0.0000 0.1819 ( 4276 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.5787 -8.5787 -8.2239 -8.2239 0.4017 0.4017 1.6059 1.6059 1.7583 1.7583 2.1641 2.1641 2.6709 2.6709 2.8903 2.8903 7.1747 7.1747 7.2353 7.2353 7.2378 7.2378 7.9904 7.9904 k = 0.0000 0.0000 0.1959 ( 4270 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8723 -17.8723 -17.8498 -17.8498 -8.5684 -8.5684 -8.2359 -8.2359 0.4472 0.4472 1.5904 1.5904 1.7477 1.7477 2.1704 2.1704 2.6215 2.6215 2.8811 2.8811 7.1744 7.1744 7.2319 7.2319 7.2347 7.2347 8.0390 8.0390 k = 0.0000 0.0000 0.2099 ( 4270 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8498 -17.8498 -8.5578 -8.5578 -8.2481 -8.2481 0.4943 0.4943 1.5669 1.5669 1.7427 1.7427 2.1766 2.1766 2.5750 2.5750 2.8723 2.8723 7.1736 7.1736 7.2287 7.2287 7.2317 7.2317 8.0828 8.0828 k = 0.0000 0.0000 0.2239 ( 4270 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8498 -17.8498 -8.5471 -8.5471 -8.2602 -8.2602 0.5422 0.5422 1.5367 1.5367 1.7423 1.7423 2.1824 2.1824 2.5322 2.5322 2.8640 2.8640 7.1724 7.1724 7.2257 7.2257 7.2289 7.2289 8.1213 8.1213 k = 0.0000 0.0000 0.2379 ( 4282 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8498 -17.8498 -8.5366 -8.5366 -8.2721 -8.2721 0.5900 0.5900 1.5019 1.5019 1.7448 1.7448 2.1879 2.1879 2.4938 2.4938 2.8563 2.8563 7.1711 7.1711 7.2230 7.2230 7.2264 7.2264 8.1545 8.1545 k = 0.0000 0.0000 0.2519 ( 4288 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8498 -17.8498 -8.5265 -8.5265 -8.2834 -8.2834 0.6367 0.6367 1.4650 1.4650 1.7488 1.7488 2.1928 2.1928 2.4602 2.4602 2.8494 2.8494 7.1698 7.1698 7.2206 7.2206 7.2241 7.2241 8.1825 8.1826 k = 0.0000 0.0000 0.2659 ( 4288 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8498 -17.8498 -8.5172 -8.5172 -8.2937 -8.2937 0.6808 0.6808 1.4280 1.4280 1.7534 1.7534 2.1970 2.1970 2.4321 2.4321 2.8435 2.8435 7.1686 7.1686 7.2186 7.2186 7.2222 7.2222 8.2054 8.2054 k = 0.0000 0.0000 0.2799 ( 4300 PWs) bands (ev): -36.9794 -36.9794 -18.2397 -18.2397 -17.8724 -17.8724 -17.8499 -17.8499 -8.5091 -8.5091 -8.3026 -8.3026 0.7200 0.7200 1.3939 1.3939 1.7576 1.7576 2.2004 2.2004 2.4098 2.4098 2.8388 2.8388 7.1676 7.1676 7.2170 7.2170 7.2206 7.2206 8.2232 8.2232 k = 0.0000 0.0000 0.2939 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.5028 -8.5028 -8.3096 -8.3096 0.7518 0.7518 1.3655 1.3655 1.7611 1.7611 2.2029 2.2029 2.3936 2.3936 2.8353 2.8353 7.1668 7.1668 7.2158 7.2158 7.2195 7.2195 8.2359 8.2359 k = 0.0000 0.0000 0.3078 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4987 -8.4987 -8.3140 -8.3140 0.7728 0.7728 1.3465 1.3465 1.7633 1.7633 2.2044 2.2044 2.3838 2.3838 2.8332 2.8332 7.1664 7.1664 7.2151 7.2151 7.2188 7.2188 8.2435 8.2435 k = 0.0000 0.0000 0.3218 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4973 -8.4973 -8.3155 -8.3155 0.7801 0.7801 1.3397 1.3397 1.7641 1.7641 2.2050 2.2050 2.3805 2.3805 2.8325 2.8325 7.1662 7.1662 7.2149 7.2149 7.2186 7.2186 8.2461 8.2461 k = 0.0000 0.0000 0.3218 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4973 -8.4973 -8.3155 -8.3155 0.7801 0.7801 1.3397 1.3397 1.7641 1.7641 2.2050 2.2050 2.3805 2.3805 2.8325 2.8325 7.1662 7.1662 7.2149 7.2149 7.2186 7.2186 8.2461 8.2461 k = 0.0122 0.0070 0.3218 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4968 -8.4968 -8.3154 -8.3154 0.7800 0.7800 1.3368 1.3368 1.7652 1.7652 2.2030 2.2030 2.3812 2.3812 2.8302 2.8302 7.1688 7.1688 7.2148 7.2148 7.2196 7.2196 8.2395 8.2395 k = 0.0244 0.0141 0.3218 ( 4320 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8725 -17.8725 -17.8501 -17.8501 -8.4955 -8.4955 -8.3149 -8.3149 0.7797 0.7797 1.3283 1.3283 1.7685 1.7685 2.1971 2.1971 2.3831 2.3831 2.8234 2.8234 7.1754 7.1754 7.2139 7.2139 7.2247 7.2247 8.2220 8.2220 k = 0.0366 0.0211 0.3218 ( 4322 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8725 -17.8725 -17.8503 -17.8503 -8.4932 -8.4932 -8.3141 -8.3141 0.7791 0.7791 1.3146 1.3146 1.7737 1.7737 2.1875 2.1875 2.3859 2.3859 2.8122 2.8122 7.1802 7.1802 7.2174 7.2174 7.2341 7.2341 8.1979 8.1979 k = 0.0488 0.0282 0.3218 ( 4314 PWs) bands (ev): -36.9794 -36.9794 -18.2400 -18.2400 -17.8725 -17.8725 -17.8505 -17.8505 -8.4901 -8.4901 -8.3129 -8.3129 0.7781 0.7781 1.2961 1.2961 1.7803 1.7803 2.1747 2.1747 2.3893 2.3893 2.7971 2.7971 7.1759 7.1759 7.2322 7.2322 7.2482 7.2482 8.1706 8.1706 k = 0.0610 0.0352 0.3218 ( 4310 PWs) bands (ev): -36.9794 -36.9794 -18.2401 -18.2401 -17.8725 -17.8725 -17.8508 -17.8508 -8.4861 -8.4861 -8.3115 -8.3115 0.7768 0.7768 1.2736 1.2736 1.7878 1.7878 2.1588 2.1588 2.3929 2.3929 2.7786 2.7786 7.1645 7.1645 7.2537 7.2537 7.2692 7.2692 8.1423 8.1423 k = 0.0732 0.0422 0.3218 ( 4302 PWs) bands (ev): -36.9793 -36.9793 -18.2403 -18.2403 -17.8725 -17.8725 -17.8512 -17.8512 -8.4813 -8.4813 -8.3097 -8.3097 0.7749 0.7749 1.2476 1.2476 1.7957 1.7957 2.1402 2.1402 2.3963 2.3963 2.7571 2.7571 7.1491 7.1491 7.2757 7.2757 7.2993 7.2993 8.1141 8.1141 k = 0.0854 0.0493 0.3218 ( 4306 PWs) bands (ev): -36.9793 -36.9793 -18.2405 -18.2405 -17.8726 -17.8726 -17.8517 -17.8517 -8.4756 -8.4756 -8.3077 -8.3077 0.7725 0.7725 1.2187 1.2187 1.8038 1.8038 2.1193 2.1193 2.3990 2.3990 2.7335 2.7335 7.1311 7.1311 7.2989 7.2989 7.3362 7.3362 8.0869 8.0869 k = 0.0976 0.0563 0.3218 ( 4304 PWs) bands (ev): -36.9793 -36.9793 -18.2407 -18.2407 -17.8726 -17.8726 -17.8522 -17.8522 -8.4692 -8.4692 -8.3053 -8.3053 0.7693 0.7693 1.1874 1.1874 1.8116 1.8116 2.0962 2.0962 2.4008 2.4008 2.7084 2.7084 7.1110 7.1110 7.3243 7.3243 7.3774 7.3774 8.0614 8.0614 k = 0.1098 0.0634 0.3218 ( 4300 PWs) bands (ev): -36.9792 -36.9792 -18.2410 -18.2410 -17.8727 -17.8727 -17.8528 -17.8528 -8.4620 -8.4620 -8.3027 -8.3027 0.7652 0.7652 1.1541 1.1541 1.8190 1.8190 2.0714 2.0714 2.4011 2.4011 2.6825 2.6825 7.0892 7.0892 7.3522 7.3522 7.4213 7.4213 8.0383 8.0383 k = 0.1220 0.0704 0.3218 ( 4294 PWs) bands (ev): -36.9792 -36.9792 -18.2412 -18.2412 -17.8728 -17.8728 -17.8534 -17.8534 -8.4541 -8.4541 -8.2998 -8.2998 0.7601 0.7601 1.1192 1.1192 1.8258 1.8258 2.0452 2.0452 2.3997 2.3997 2.6567 2.6567 7.0660 7.0660 7.3824 7.3824 7.4667 7.4667 8.0184 8.0184 k = 0.1341 0.0774 0.3218 ( 4284 PWs) bands (ev): -36.9791 -36.9791 -18.2415 -18.2415 -17.8729 -17.8729 -17.8540 -17.8540 -8.4455 -8.4455 -8.2966 -8.2966 0.7538 0.7538 1.0829 1.0829 1.8318 1.8318 2.0180 2.0180 2.3961 2.3961 2.6318 2.6318 7.0416 7.0416 7.4147 7.4147 7.5125 7.5125 8.0022 8.0022 k = 0.1463 0.0845 0.3218 ( 4284 PWs) bands (ev): -36.9791 -36.9791 -18.2418 -18.2418 -17.8730 -17.8730 -17.8547 -17.8547 -8.4363 -8.4363 -8.2932 -8.2932 0.7461 0.7461 1.0456 1.0456 1.8369 1.8369 1.9903 1.9903 2.3900 2.3900 2.6084 2.6084 7.0161 7.0161 7.4490 7.4490 7.5573 7.5573 7.9906 7.9906 k = 0.1585 0.0915 0.3218 ( 4288 PWs) bands (ev): -36.9790 -36.9790 -18.2422 -18.2422 -17.8731 -17.8731 -17.8555 -17.8555 -8.4266 -8.4266 -8.2896 -8.2896 0.7369 0.7369 1.0074 1.0074 1.8409 1.8409 1.9627 1.9627 2.3811 2.3811 2.5872 2.5872 6.9899 6.9899 7.4849 7.4849 7.6000 7.6000 7.9843 7.9843 k = 0.1707 0.0986 0.3218 ( 4284 PWs) bands (ev): -36.9789 -36.9789 -18.2425 -18.2425 -17.8733 -17.8733 -17.8562 -17.8562 -8.4163 -8.4163 -8.2858 -8.2858 0.7260 0.7260 0.9685 0.9685 1.8433 1.8433 1.9361 1.9361 2.3695 2.3695 2.5683 2.5683 6.9629 6.9629 7.5221 7.5221 7.6394 7.6394 7.9843 7.9843 k = 0.1829 0.1056 0.3218 ( 4284 PWs) bands (ev): -36.9789 -36.9789 -18.2429 -18.2429 -17.8735 -17.8735 -17.8569 -17.8569 -8.4056 -8.4056 -8.2817 -8.2817 0.7134 0.7134 0.9292 0.9292 1.8430 1.8430 1.9119 1.9119 2.3553 2.3553 2.5519 2.5519 6.9355 6.9355 7.5605 7.5605 7.6745 7.6745 7.9910 7.9910 k = 0.1951 0.1127 0.3218 ( 4288 PWs) bands (ev): -36.9788 -36.9788 -18.2433 -18.2433 -17.8737 -17.8737 -17.8577 -17.8577 -8.3945 -8.3945 -8.2774 -8.2774 0.6988 0.6988 0.8897 0.8897 1.8377 1.8377 1.8929 1.8929 2.3391 2.3391 2.5376 2.5376 6.9078 6.9078 7.5996 7.5996 7.7048 7.7048 8.0048 8.0048 k = 0.2073 0.1197 0.3218 ( 4288 PWs) bands (ev): -36.9788 -36.9788 -18.2437 -18.2437 -17.8740 -17.8740 -17.8584 -17.8584 -8.3831 -8.3831 -8.2730 -8.2730 0.6823 0.6823 0.8502 0.8502 1.8252 1.8252 1.8816 1.8816 2.3216 2.3216 2.5251 2.5251 6.8800 6.8800 7.6391 7.6391 7.7304 7.7304 8.0251 8.0251 k = 0.2195 0.1267 0.3218 ( 4290 PWs) bands (ev): -36.9787 -36.9787 -18.2441 -18.2441 -17.8743 -17.8743 -17.8590 -17.8590 -8.3715 -8.3715 -8.2684 -8.2684 0.6636 0.6636 0.8109 0.8109 1.8071 1.8071 1.8767 1.8767 2.3034 2.3034 2.5138 2.5138 6.8524 6.8524 7.6786 7.6786 7.7522 7.7522 8.0511 8.0511 k = 0.2317 0.1338 0.3218 ( 4294 PWs) bands (ev): -36.9786 -36.9786 -18.2446 -18.2446 -17.8747 -17.8747 -17.8597 -17.8597 -8.3597 -8.3597 -8.2636 -8.2636 0.6426 0.6426 0.7725 0.7725 1.7871 1.7871 1.8746 1.8746 2.2851 2.2851 2.5033 2.5033 6.8251 6.8251 7.7175 7.7175 7.7717 7.7717 8.0811 8.0811 k = 0.2439 0.1408 0.3218 ( 4294 PWs) bands (ev): -36.9786 -36.9786 -18.2450 -18.2450 -17.8751 -17.8751 -17.8603 -17.8603 -8.3479 -8.3479 -8.2587 -8.2587 0.6189 0.6189 0.7354 0.7354 1.7672 1.7672 1.8733 1.8733 2.2674 2.2674 2.4933 2.4933 6.7983 6.7983 7.7542 7.7542 7.7913 7.7913 8.1139 8.1139 k = 0.2561 0.1479 0.3218 ( 4316 PWs) bands (ev): -36.9785 -36.9785 -18.2455 -18.2455 -17.8756 -17.8756 -17.8609 -17.8609 -8.3361 -8.3361 -8.2535 -8.2535 0.5924 0.5924 0.7003 0.7003 1.7483 1.7483 1.8721 1.8721 2.2505 2.2505 2.4837 2.4837 6.7723 6.7723 7.7847 7.7847 7.8155 7.8155 8.1481 8.1481 k = 0.2683 0.1549 0.3218 ( 4320 PWs) bands (ev): -36.9785 -36.9785 -18.2460 -18.2460 -17.8761 -17.8761 -17.8614 -17.8614 -8.3246 -8.3246 -8.2482 -8.2482 0.5628 0.5628 0.6678 0.6678 1.7307 1.7307 1.8706 1.8706 2.2348 2.2348 2.4743 2.4743 6.7472 6.7472 7.8065 7.8065 7.8473 7.8473 8.1828 8.1828 k = 0.2805 0.1619 0.3218 ( 4322 PWs) bands (ev): -36.9784 -36.9784 -18.2464 -18.2464 -17.8767 -17.8767 -17.8618 -17.8618 -8.3132 -8.3132 -8.2427 -8.2427 0.5304 0.5304 0.6380 0.6380 1.7145 1.7145 1.8687 1.8687 2.2204 2.2204 2.4652 2.4652 6.7231 6.7231 7.8240 7.8240 7.8824 7.8824 8.2171 8.2171 k = 0.2927 0.1690 0.3218 ( 4318 PWs) bands (ev): -36.9783 -36.9783 -18.2469 -18.2469 -17.8773 -17.8773 -17.8622 -17.8622 -8.3023 -8.3023 -8.2370 -8.2370 0.4958 0.4958 0.6109 0.6109 1.6997 1.6997 1.8662 1.8662 2.2076 2.2076 2.4563 2.4563 6.7003 6.7003 7.8403 7.8403 7.9176 7.9176 8.2499 8.2499 k = 0.3049 0.1760 0.3218 ( 4316 PWs) bands (ev): -36.9783 -36.9783 -18.2473 -18.2473 -17.8779 -17.8779 -17.8625 -17.8625 -8.2920 -8.2920 -8.2310 -8.2310 0.4597 0.4597 0.5861 0.5861 1.6860 1.6860 1.8631 1.8631 2.1962 2.1962 2.4477 2.4477 6.6786 6.6786 7.8565 7.8565 7.9519 7.9519 8.2802 8.2802 k = 0.3171 0.1831 0.3218 ( 4308 PWs) bands (ev): -36.9782 -36.9782 -18.2477 -18.2477 -17.8785 -17.8785 -17.8628 -17.8628 -8.2822 -8.2822 -8.2247 -8.2247 0.4231 0.4231 0.5632 0.5632 1.6735 1.6735 1.8596 1.8596 2.1862 2.1862 2.4395 2.4395 6.6584 6.6584 7.8728 7.8728 7.9847 7.9847 8.3069 8.3069 k = 0.3293 0.1901 0.3218 ( 4294 PWs) bands (ev): -36.9781 -36.9781 -18.2481 -18.2481 -17.8790 -17.8790 -17.8630 -17.8630 -8.2733 -8.2733 -8.2182 -8.2182 0.3866 0.3866 0.5419 0.5419 1.6620 1.6620 1.8557 1.8557 2.1775 2.1775 2.4318 2.4318 6.6395 6.6395 7.8895 7.8895 8.0159 8.0159 8.3287 8.3287 k = 0.3415 0.1971 0.3218 ( 4298 PWs) bands (ev): -36.9781 -36.9781 -18.2485 -18.2485 -17.8797 -17.8797 -17.8633 -17.8633 -8.2651 -8.2651 -8.2114 -8.2114 0.3508 0.3508 0.5222 0.5222 1.6514 1.6514 1.8515 1.8515 2.1700 2.1700 2.4248 2.4248 6.6220 6.6220 7.9063 7.9063 8.0451 8.0451 8.3444 8.3444 k = 0.3537 0.2042 0.3218 ( 4290 PWs) bands (ev): -36.9780 -36.9780 -18.2489 -18.2489 -17.8803 -17.8803 -17.8634 -17.8634 -8.2579 -8.2579 -8.2044 -8.2044 0.3163 0.3163 0.5038 0.5038 1.6416 1.6416 1.8472 1.8472 2.1635 2.1635 2.4185 2.4185 6.6060 6.6060 7.9235 7.9235 8.0722 8.0722 8.3535 8.3535 k = 0.3659 0.2112 0.3218 ( 4296 PWs) bands (ev): -36.9780 -36.9780 -18.2492 -18.2492 -17.8809 -17.8809 -17.8636 -17.8636 -8.2514 -8.2514 -8.1973 -8.1973 0.2833 0.2833 0.4868 0.4868 1.6325 1.6325 1.8428 1.8428 2.1578 2.1578 2.4130 2.4130 6.5913 6.5913 7.9408 7.9408 8.0972 8.0972 8.3562 8.3562 k = 0.3780 0.2183 0.3218 ( 4300 PWs) bands (ev): -36.9779 -36.9779 -18.2496 -18.2496 -17.8815 -17.8815 -17.8637 -17.8637 -8.2458 -8.2458 -8.1903 -8.1903 0.2522 0.2522 0.4712 0.4712 1.6241 1.6241 1.8384 1.8384 2.1528 2.1528 2.4083 2.4083 6.5781 6.5781 7.9581 7.9581 8.1200 8.1200 8.3538 8.3538 k = 0.3902 0.2253 0.3218 ( 4304 PWs) bands (ev): -36.9779 -36.9779 -18.2499 -18.2499 -17.8821 -17.8821 -17.8638 -17.8638 -8.2409 -8.2409 -8.1835 -8.1835 0.2233 0.2233 0.4570 0.4570 1.6164 1.6164 1.8343 1.8343 2.1483 2.1483 2.4045 2.4045 6.5662 6.5662 7.9754 7.9754 8.1405 8.1405 8.3479 8.3479 k = 0.4024 0.2323 0.3218 ( 4300 PWs) bands (ev): -36.9778 -36.9778 -18.2502 -18.2502 -17.8826 -17.8826 -17.8638 -17.8638 -8.2367 -8.2367 -8.1771 -8.1771 0.1969 0.1969 0.4442 0.4442 1.6094 1.6094 1.8304 1.8304 2.1443 2.1443 2.4015 2.4015 6.5557 6.5557 7.9923 7.9923 8.1587 8.1587 8.3399 8.3399 k = 0.4146 0.2394 0.3218 ( 4308 PWs) bands (ev): -36.9778 -36.9778 -18.2505 -18.2505 -17.8830 -17.8830 -17.8639 -17.8639 -8.2330 -8.2330 -8.1711 -8.1711 0.1731 0.1731 0.4329 0.4329 1.6031 1.6031 1.8268 1.8268 2.1407 2.1407 2.3992 2.3992 6.5465 6.5465 8.0086 8.0086 8.1747 8.1747 8.3315 8.3315 k = 0.4268 0.2464 0.3218 ( 4304 PWs) bands (ev): -36.9778 -36.9778 -18.2507 -18.2507 -17.8834 -17.8834 -17.8640 -17.8640 -8.2300 -8.2300 -8.1657 -8.1657 0.1521 0.1521 0.4230 0.4230 1.5976 1.5976 1.8237 1.8237 2.1374 2.1374 2.3975 2.3975 6.5386 6.5386 8.0239 8.0239 8.1884 8.1884 8.3236 8.3236 k = 0.4390 0.2535 0.3218 ( 4308 PWs) bands (ev): -36.9777 -36.9777 -18.2509 -18.2509 -17.8838 -17.8838 -17.8640 -17.8640 -8.2274 -8.2274 -8.1609 -8.1609 0.1341 0.1341 0.4146 0.4146 1.5928 1.5928 1.8210 1.8210 2.1345 2.1345 2.3964 2.3964 6.5320 6.5320 8.0378 8.0378 8.1999 8.1999 8.3171 8.3171 k = 0.4512 0.2605 0.3218 ( 4306 PWs) bands (ev): -36.9777 -36.9777 -18.2511 -18.2511 -17.8841 -17.8841 -17.8640 -17.8640 -8.2253 -8.2253 -8.1570 -8.1570 0.1193 0.1193 0.4077 0.4077 1.5888 1.5888 1.8187 1.8187 2.1321 2.1321 2.3956 2.3956 6.5266 6.5266 8.0498 8.0498 8.2092 8.2092 8.3124 8.3124 k = 0.4634 0.2676 0.3218 ( 4310 PWs) bands (ev): -36.9777 -36.9777 -18.2512 -18.2512 -17.8843 -17.8843 -17.8641 -17.8641 -8.2237 -8.2237 -8.1539 -8.1539 0.1076 0.1076 0.4024 0.4024 1.5856 1.5856 1.8170 1.8170 2.1302 2.1302 2.3952 2.3952 6.5225 6.5225 8.0595 8.0595 8.2165 8.2165 8.3095 8.3095 k = 0.4756 0.2746 0.3218 ( 4306 PWs) bands (ev): -36.9777 -36.9777 -18.2513 -18.2513 -17.8845 -17.8845 -17.8641 -17.8641 -8.2226 -8.2226 -8.1516 -8.1516 0.0992 0.0992 0.3985 0.3985 1.5834 1.5834 1.8157 1.8157 2.1287 2.1287 2.3950 2.3950 6.5195 6.5195 8.0666 8.0666 8.2217 8.2217 8.3081 8.3081 k = 0.4878 0.2816 0.3218 ( 4302 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2219 -8.2219 -8.1502 -8.1502 0.0941 0.0941 0.3962 0.3962 1.5820 1.5820 1.8149 1.8149 2.1279 2.1279 2.3948 2.3948 6.5178 6.5178 8.0709 8.0709 8.2248 8.2248 8.3077 8.3077 k = 0.5000 0.2887 0.3218 ( 4300 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2217 -8.2217 -8.1497 -8.1497 0.0924 0.0924 0.3955 0.3955 1.5815 1.5815 1.8147 1.8147 2.1276 2.1276 2.3948 2.3948 6.5172 6.5172 8.0723 8.0723 8.2259 8.2259 8.3076 8.3076 k = 0.5000 0.2887 0.3218 ( 4300 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2217 -8.2217 -8.1497 -8.1497 0.0924 0.0924 0.3955 0.3955 1.5815 1.5815 1.8147 1.8147 2.1276 2.1276 2.3948 2.3948 6.5172 6.5172 8.0723 8.0723 8.2259 8.2259 8.3076 8.3076 k = 0.4931 0.3007 0.3218 ( 4298 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2215 -8.2215 -8.1497 -8.1497 0.0934 0.0934 0.3959 0.3959 1.5799 1.5799 1.8126 1.8126 2.1275 2.1275 2.3939 2.3939 6.5205 6.5205 8.0735 8.0735 8.2138 8.2138 8.3239 8.3239 k = 0.4861 0.3127 0.3218 ( 4298 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8845 -17.8845 -17.8642 -17.8642 -8.2209 -8.2209 -8.1497 -8.1497 0.0962 0.0962 0.3972 0.3972 1.5749 1.5749 1.8064 1.8064 2.1274 2.1274 2.3910 2.3910 6.5303 6.5303 8.0770 8.0770 8.1908 8.1908 8.3596 8.3596 k = 0.4792 0.3248 0.3218 ( 4302 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8845 -17.8845 -17.8644 -17.8644 -8.2199 -8.2199 -8.1497 -8.1497 0.1010 0.1010 0.3993 0.3993 1.5667 1.5667 1.7962 1.7962 2.1272 2.1272 2.3865 2.3865 6.5464 6.5464 8.0822 8.0822 8.1672 8.1672 8.4039 8.4039 k = 0.4722 0.3368 0.3218 ( 4302 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8843 -17.8843 -17.8646 -17.8646 -8.2185 -8.2185 -8.1497 -8.1497 0.1077 0.1077 0.4023 0.4023 1.5549 1.5549 1.7823 1.7823 2.1268 2.1268 2.3805 2.3805 6.5685 6.5685 8.0881 8.0881 8.1456 8.1456 8.4540 8.4540 k = 0.4653 0.3488 0.3218 ( 4306 PWs) bands (ev): -36.9777 -36.9777 -18.2515 -18.2515 -17.8842 -17.8842 -17.8648 -17.8648 -8.2168 -8.2168 -8.1496 -8.1496 0.1162 0.1162 0.4060 0.4060 1.5397 1.5397 1.7652 1.7652 2.1263 2.1263 2.3733 2.3733 6.5963 6.5963 8.0933 8.0933 8.1267 8.1267 8.5087 8.5087 k = 0.4583 0.3608 0.3218 ( 4302 PWs) bands (ev): -36.9776 -36.9776 -18.2515 -18.2515 -17.8840 -17.8840 -17.8652 -17.8652 -8.2147 -8.2147 -8.1496 -8.1496 0.1264 0.1264 0.4105 0.4105 1.5209 1.5209 1.7451 1.7451 2.1256 2.1256 2.3653 2.3653 6.6293 6.6293 8.0956 8.0956 8.1111 8.1111 8.5672 8.5674 k = 0.4514 0.3729 0.3218 ( 4304 PWs) bands (ev): -36.9776 -36.9776 -18.2515 -18.2515 -17.8838 -17.8838 -17.8655 -17.8655 -8.2122 -8.2122 -8.1496 -8.1496 0.1384 0.1384 0.4157 0.4157 1.4985 1.4985 1.7227 1.7227 2.1249 2.1249 2.3569 2.3569 6.6670 6.6670 8.0888 8.0888 8.1032 8.1032 8.5679 8.5679 k = 0.4444 0.3849 0.3218 ( 4308 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8836 -17.8836 -17.8660 -17.8660 -8.2095 -8.2095 -8.1496 -8.1496 0.1521 0.1521 0.4216 0.4216 1.4725 1.4725 1.6985 1.6985 2.1239 2.1239 2.3482 2.3482 6.7089 6.7089 8.0756 8.0756 8.0987 8.0987 8.5568 8.5568 k = 0.4375 0.3969 0.3218 ( 4308 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8834 -17.8834 -17.8664 -17.8664 -8.2065 -8.2065 -8.1496 -8.1496 0.1673 0.1673 0.4281 0.4281 1.4430 1.4430 1.6730 1.6730 2.1229 2.1229 2.3396 2.3396 6.7545 6.7545 8.0613 8.0613 8.0912 8.0912 8.5468 8.5468 k = 0.4306 0.4090 0.3218 ( 4302 PWs) bands (ev): -36.9776 -36.9776 -18.2517 -18.2517 -17.8831 -17.8831 -17.8669 -17.8669 -8.2033 -8.2033 -8.1496 -8.1496 0.1840 0.1840 0.4350 0.4350 1.4102 1.4102 1.6468 1.6468 2.1218 2.1218 2.3314 2.3314 6.8034 6.8034 8.0461 8.0461 8.0794 8.0795 8.5392 8.5392 k = 0.4236 0.4210 0.3218 ( 4300 PWs) bands (ev): -36.9776 -36.9776 -18.2517 -18.2517 -17.8828 -17.8828 -17.8674 -17.8674 -8.1998 -8.1998 -8.1497 -8.1497 0.2019 0.2019 0.4424 0.4424 1.3745 1.3745 1.6203 1.6203 2.1207 2.1207 2.3237 2.3237 6.8550 6.8550 8.0296 8.0296 8.0636 8.0636 8.5354 8.5354 k = 0.4167 0.4330 0.3218 ( 4308 PWs) bands (ev): -36.9776 -36.9776 -18.2518 -18.2518 -17.8825 -17.8825 -17.8680 -17.8680 -8.1962 -8.1962 -8.1498 -8.1498 0.2210 0.2210 0.4501 0.4501 1.3364 1.3364 1.5939 1.5939 2.1195 2.1195 2.3166 2.3166 6.9091 6.9091 8.0111 8.0111 8.0440 8.0440 8.5358 8.5358 k = 0.4097 0.4450 0.3218 ( 4310 PWs) bands (ev): -36.9776 -36.9776 -18.2519 -18.2519 -17.8822 -17.8822 -17.8686 -17.8686 -8.1925 -8.1925 -8.1499 -8.1499 0.2410 0.2410 0.4580 0.4580 1.2965 1.2965 1.5679 1.5679 2.1182 2.1182 2.3102 2.3102 6.9654 6.9654 7.9902 7.9902 8.0213 8.0213 8.5411 8.5411 k = 0.4028 0.4571 0.3218 ( 4302 PWs) bands (ev): -36.9775 -36.9775 -18.2519 -18.2519 -17.8818 -17.8818 -17.8692 -17.8692 -8.1887 -8.1887 -8.1502 -8.1502 0.2617 0.2617 0.4661 0.4661 1.2554 1.2554 1.5428 1.5428 2.1170 2.1170 2.3046 2.3046 7.0235 7.0235 7.9668 7.9668 7.9961 7.9961 8.5513 8.5513 k = 0.3958 0.4691 0.3218 ( 4302 PWs) bands (ev): -36.9775 -36.9775 -18.2520 -18.2520 -17.8814 -17.8814 -17.8698 -17.8698 -8.1849 -8.1849 -8.1505 -8.1505 0.2827 0.2827 0.4741 0.4741 1.2141 1.2141 1.5188 1.5188 2.1158 2.1158 2.2997 2.2997 7.0832 7.0832 7.9407 7.9407 7.9688 7.9688 8.5664 8.5664 k = 0.3889 0.4811 0.3218 ( 4312 PWs) bands (ev): -36.9775 -36.9775 -18.2521 -18.2521 -17.8811 -17.8811 -17.8704 -17.8704 -8.1812 -8.1812 -8.1508 -8.1508 0.3037 0.3037 0.4821 0.4821 1.1731 1.1731 1.4963 1.4963 2.1146 2.1146 2.2956 2.2956 7.1442 7.1442 7.9123 7.9123 7.9400 7.9400 8.5860 8.5860 k = 0.3819 0.4932 0.3218 ( 4304 PWs) bands (ev): -36.9775 -36.9775 -18.2521 -18.2521 -17.8807 -17.8807 -17.8709 -17.8709 -8.1774 -8.1774 -8.1513 -8.1513 0.3242 0.3242 0.4898 0.4898 1.1335 1.1335 1.4755 1.4755 2.1135 2.1135 2.2923 2.2923 7.2065 7.2065 7.8819 7.8819 7.9100 7.9100 8.6098 8.6098 k = 0.3750 0.5052 0.3218 ( 4296 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8804 -17.8804 -17.8714 -17.8714 -8.1739 -8.1739 -8.1519 -8.1519 0.3437 0.3437 0.4973 0.4973 1.0961 1.0961 1.4568 1.4568 2.1124 2.1124 2.2896 2.2896 7.2699 7.2699 7.8498 7.8498 7.8791 7.8791 8.6372 8.6372 k = 0.3681 0.5172 0.3218 ( 4300 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8800 -17.8800 -17.8720 -17.8720 -8.1705 -8.1705 -8.1525 -8.1525 0.3616 0.3616 0.5043 0.5043 1.0619 1.0619 1.4404 1.4404 2.1114 2.1114 2.2875 2.2875 7.3341 7.3341 7.8167 7.8167 7.8474 7.8474 8.6676 8.6676 k = 0.3611 0.5292 0.3218 ( 4300 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8798 -17.8798 -17.8724 -17.8724 -8.1673 -8.1673 -8.1533 -8.1533 0.3771 0.3771 0.5107 0.5107 1.0319 1.0319 1.4266 1.4266 2.1105 2.1105 2.2860 2.2860 7.3991 7.3991 7.7829 7.7829 7.8151 7.8151 8.7006 8.7006 k = 0.3542 0.5413 0.3218 ( 4308 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8795 -17.8795 -17.8728 -17.8728 -8.1645 -8.1645 -8.1543 -8.1543 0.3896 0.3896 0.5162 0.5162 1.0072 1.0072 1.4156 1.4156 2.1098 2.1098 2.2849 2.2849 7.4644 7.4644 7.7488 7.7488 7.7825 7.7825 8.7355 8.7355 k = 0.3472 0.5533 0.3218 ( 4304 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8793 -17.8793 -17.8731 -17.8731 -8.1620 -8.1620 -8.1553 -8.1553 0.3988 0.3988 0.5206 0.5206 0.9888 0.9888 1.4077 1.4077 2.1093 2.1093 2.2842 2.2842 7.5298 7.5298 7.7148 7.7148 7.7500 7.7500 8.7715 8.7715 k = 0.3403 0.5653 0.3218 ( 4316 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1600 -8.1600 -8.1564 -8.1564 0.4042 0.4042 0.5233 0.5233 0.9775 0.9775 1.4029 1.4029 2.1089 2.1089 2.2838 2.2838 7.5942 7.5942 7.6813 7.6813 7.7184 7.7184 8.8076 8.8076 k = 0.3333 0.5774 0.3218 ( 4320 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4059 0.4059 0.5243 0.5243 0.9737 0.9737 1.4013 1.4013 2.1088 2.1088 2.2837 2.2837 7.6479 7.6479 7.6488 7.6488 7.6968 7.6968 8.8361 8.8361 k = 0.3333 0.5774 0.3218 ( 4320 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4059 0.4059 0.5243 0.5243 0.9737 0.9737 1.4013 1.4013 2.1088 2.1088 2.2837 2.2837 7.6479 7.6479 7.6488 7.6488 7.6968 7.6968 8.8361 8.8361 k = 0.3262 0.5651 0.3218 ( 4312 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8732 -17.8732 -8.1599 -8.1599 -8.1566 -8.1566 0.4042 0.4042 0.5233 0.5233 0.9775 0.9775 1.4029 1.4029 2.1089 2.1089 2.2838 2.2838 7.6156 7.6156 7.6408 7.6408 7.7375 7.7375 8.8070 8.8070 k = 0.3191 0.5528 0.3218 ( 4306 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8793 -17.8793 -17.8731 -17.8731 -8.1615 -8.1615 -8.1560 -8.1560 0.3996 0.3996 0.5208 0.5208 0.9886 0.9886 1.4078 1.4078 2.1093 2.1093 2.2841 2.2841 7.5837 7.5837 7.6102 7.6102 7.8005 7.8005 8.7700 8.7700 k = 0.3121 0.5405 0.3218 ( 4294 PWs) bands (ev): -36.9775 -36.9775 -18.2523 -18.2523 -17.8794 -17.8794 -17.8728 -17.8728 -8.1635 -8.1635 -8.1559 -8.1559 0.3927 0.3927 0.5170 0.5170 1.0058 1.0058 1.4159 1.4159 2.1098 2.1098 2.2847 2.2847 7.5525 7.5525 7.5787 7.5787 7.8640 7.8640 8.7327 8.7327 k = 0.3050 0.5282 0.3218 ( 4294 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8795 -17.8795 -17.8725 -17.8725 -8.1656 -8.1656 -8.1564 -8.1564 0.3845 0.3845 0.5126 0.5126 1.0282 1.0282 1.4269 1.4269 2.1104 2.1104 2.2855 2.2855 7.5217 7.5217 7.5484 7.5484 7.9254 7.9254 8.6957 8.6957 k = 0.2979 0.5159 0.3218 ( 4298 PWs) bands (ev): -36.9775 -36.9775 -18.2522 -18.2522 -17.8797 -17.8797 -17.8722 -17.8722 -8.1679 -8.1679 -8.1577 -8.1577 0.3756 0.3756 0.5080 0.5080 1.0547 1.0547 1.4406 1.4406 2.1112 2.1112 2.2866 2.2866 7.4906 7.4906 7.5202 7.5202 7.9835 7.9835 8.6602 8.6602 k = 0.2908 0.5036 0.3218 ( 4298 PWs) bands (ev): -36.9775 -36.9775 -18.2521 -18.2521 -17.8798 -17.8798 -17.8718 -17.8718 -8.1705 -8.1705 -8.1595 -8.1595 0.3670 0.3670 0.5037 0.5037 1.0844 1.0844 1.4568 1.4568 2.1119 2.1119 2.2881 2.2881 7.4593 7.4593 7.4947 7.4947 8.0368 8.0368 8.6272 8.6272 k = 0.2837 0.4914 0.3218 ( 4298 PWs) bands (ev): -36.9775 -36.9775 -18.2519 -18.2519 -17.8799 -17.8799 -17.8714 -17.8714 -8.1732 -8.1732 -8.1621 -8.1621 0.3592 0.3592 0.4998 0.4998 1.1164 1.1164 1.4752 1.4752 2.1125 2.1125 2.2901 2.2901 7.4278 7.4278 7.4719 7.4719 8.0837 8.0837 8.5980 8.5980 k = 0.2766 0.4791 0.3218 ( 4302 PWs) bands (ev): -36.9776 -36.9776 -18.2518 -18.2518 -17.8800 -17.8800 -17.8709 -17.8709 -8.1761 -8.1761 -8.1655 -8.1655 0.3530 0.3530 0.4967 0.4967 1.1501 1.1501 1.4955 1.4955 2.1130 2.1130 2.2928 2.2928 7.3964 7.3964 7.4517 7.4517 8.1221 8.1221 8.5743 8.5743 k = 0.2695 0.4668 0.3218 ( 4302 PWs) bands (ev): -36.9776 -36.9776 -18.2516 -18.2516 -17.8800 -17.8800 -17.8705 -17.8705 -8.1793 -8.1793 -8.1695 -8.1695 0.3486 0.3486 0.4946 0.4946 1.1850 1.1850 1.5174 1.5174 2.1132 2.1132 2.2961 2.2961 7.3657 7.3657 7.4338 7.4338 8.1503 8.1503 8.5574 8.5574 k = 0.2624 0.4545 0.3218 ( 4306 PWs) bands (ev): -36.9776 -36.9776 -18.2514 -18.2514 -17.8800 -17.8800 -17.8701 -17.8701 -8.1826 -8.1826 -8.1743 -8.1743 0.3465 0.3465 0.4936 0.4936 1.2206 1.2206 1.5406 1.5406 2.1131 2.1131 2.3003 2.3003 7.3357 7.3357 7.4181 7.4181 8.1670 8.1670 8.5478 8.5478 k = 0.2553 0.4422 0.3218 ( 4310 PWs) bands (ev): -36.9777 -36.9777 -18.2512 -18.2512 -17.8799 -17.8799 -17.8696 -17.8696 -8.1861 -8.1861 -8.1799 -8.1799 0.3468 0.3468 0.4939 0.4939 1.2567 1.2567 1.5648 1.5648 2.1127 2.1127 2.3053 2.3053 7.3067 7.3067 7.4044 7.4044 8.1727 8.1727 8.5447 8.5447 k = 0.2482 0.4299 0.3218 ( 4306 PWs) bands (ev): -36.9777 -36.9777 -18.2510 -18.2510 -17.8798 -17.8798 -17.8692 -17.8692 -8.1899 -8.1899 -8.1861 -8.1861 0.3499 0.3499 0.4956 0.4956 1.2929 1.2929 1.5897 1.5897 2.1121 2.1121 2.3114 2.3114 7.2790 7.2790 7.3926 7.3926 8.1696 8.1696 8.5456 8.5456 k = 0.2411 0.4177 0.3218 ( 4298 PWs) bands (ev): -36.9777 -36.9777 -18.2507 -18.2507 -17.8796 -17.8796 -17.8687 -17.8687 -8.1941 -8.1941 -8.1927 -8.1927 0.3557 0.3557 0.4988 0.4988 1.3289 1.3289 1.6151 1.6151 2.1114 2.1114 2.3183 2.3183 7.2527 7.2527 7.3823 7.3823 8.1603 8.1603 8.5473 8.5473 k = 0.2340 0.4054 0.3218 ( 4294 PWs) bands (ev): -36.9778 -36.9778 -18.2504 -18.2504 -17.8794 -17.8794 -17.8682 -17.8682 -8.2011 -8.2011 -8.1975 -8.1975 0.3642 0.3642 0.5037 0.5037 1.3646 1.3646 1.6405 1.6405 2.1109 2.1109 2.3262 2.3262 7.2280 7.2280 7.3735 7.3735 8.1478 8.1478 8.5471 8.5471 k = 0.2270 0.3931 0.3218 ( 4306 PWs) bands (ev): -36.9778 -36.9778 -18.2501 -18.2501 -17.8792 -17.8792 -17.8678 -17.8678 -8.2094 -8.2094 -8.2018 -8.2018 0.3756 0.3756 0.5102 0.5102 1.3998 1.3998 1.6656 1.6656 2.1107 2.1107 2.3350 2.3350 7.2049 7.2049 7.3659 7.3659 8.1340 8.1340 8.5432 8.5433 k = 0.2199 0.3808 0.3218 ( 4310 PWs) bands (ev): -36.9779 -36.9779 -18.2497 -18.2497 -17.8789 -17.8789 -17.8673 -17.8673 -8.2184 -8.2184 -8.2062 -8.2062 0.3896 0.3896 0.5184 0.5184 1.4342 1.4342 1.6902 1.6902 2.1112 2.1112 2.3445 2.3445 7.1836 7.1836 7.3593 7.3593 8.1204 8.1204 8.5343 8.5343 k = 0.2128 0.3685 0.3218 ( 4306 PWs) bands (ev): -36.9779 -36.9779 -18.2494 -18.2494 -17.8786 -17.8786 -17.8668 -17.8668 -8.2279 -8.2279 -8.2107 -8.2107 0.4061 0.4061 0.5285 0.5285 1.4679 1.4679 1.7138 1.7138 2.1128 2.1128 2.3547 2.3547 7.1644 7.1644 7.3535 7.3535 8.1080 8.1080 8.5148 8.5148 k = 0.2057 0.3562 0.3218 ( 4304 PWs) bands (ev): -36.9780 -36.9780 -18.2490 -18.2490 -17.8782 -17.8782 -17.8663 -17.8663 -8.2381 -8.2381 -8.2152 -8.2152 0.4249 0.4249 0.5404 0.5404 1.5007 1.5007 1.7360 1.7360 2.1159 2.1159 2.3655 2.3655 7.1471 7.1471 7.3483 7.3483 8.0973 8.0973 8.4709 8.4709 k = 0.1986 0.3440 0.3218 ( 4308 PWs) bands (ev): -36.9780 -36.9780 -18.2486 -18.2486 -17.8778 -17.8778 -17.8658 -17.8658 -8.2487 -8.2487 -8.2199 -8.2199 0.4458 0.4458 0.5542 0.5542 1.5325 1.5325 1.7566 1.7566 2.1209 2.1209 2.3766 2.3766 7.1320 7.1320 7.3435 7.3435 8.0885 8.0885 8.4190 8.4190 k = 0.1915 0.3317 0.3218 ( 4312 PWs) bands (ev): -36.9781 -36.9781 -18.2482 -18.2482 -17.8775 -17.8775 -17.8653 -17.8653 -8.2598 -8.2598 -8.2247 -8.2247 0.4684 0.4684 0.5699 0.5699 1.5633 1.5633 1.7751 1.7751 2.1282 2.1282 2.3880 2.3880 7.1190 7.1190 7.3389 7.3389 8.0813 8.0813 8.3671 8.3671 k = 0.1844 0.3194 0.3218 ( 4308 PWs) bands (ev): -36.9782 -36.9782 -18.2478 -18.2478 -17.8770 -17.8770 -17.8647 -17.8647 -8.2713 -8.2713 -8.2295 -8.2295 0.4923 0.4923 0.5879 0.5879 1.5932 1.5932 1.7914 1.7914 2.1381 2.1381 2.3995 2.3995 7.1082 7.1082 7.3344 7.3344 8.0754 8.0754 8.3166 8.3166 k = 0.1773 0.3071 0.3218 ( 4300 PWs) bands (ev): -36.9782 -36.9782 -18.2473 -18.2473 -17.8766 -17.8766 -17.8642 -17.8642 -8.2831 -8.2831 -8.2344 -8.2344 0.5168 0.5168 0.6081 0.6081 1.6222 1.6222 1.8054 1.8054 2.1507 2.1507 2.4111 2.4111 7.0995 7.0995 7.3299 7.3299 8.0699 8.0699 8.2681 8.2681 k = 0.1702 0.2948 0.3218 ( 4308 PWs) bands (ev): -36.9783 -36.9783 -18.2469 -18.2469 -17.8762 -17.8762 -17.8636 -17.8636 -8.2951 -8.2951 -8.2393 -8.2393 0.5416 0.5416 0.6309 0.6309 1.6503 1.6503 1.8170 1.8170 2.1660 2.1660 2.4227 2.4227 7.0929 7.0929 7.3253 7.3253 8.0639 8.0639 8.2220 8.2220 k = 0.1631 0.2825 0.3218 ( 4302 PWs) bands (ev): -36.9784 -36.9784 -18.2464 -18.2464 -17.8758 -17.8758 -17.8630 -17.8630 -8.3074 -8.3074 -8.2442 -8.2442 0.5658 0.5658 0.6564 0.6564 1.6778 1.6778 1.8264 1.8264 2.1838 2.1838 2.4342 2.4342 7.0884 7.0884 7.3204 7.3204 8.0560 8.0560 8.1788 8.1788 k = 0.1560 0.2702 0.3218 ( 4290 PWs) bands (ev): -36.9784 -36.9784 -18.2460 -18.2460 -17.8754 -17.8754 -17.8623 -17.8623 -8.3197 -8.3197 -8.2491 -8.2491 0.5891 0.5891 0.6845 0.6845 1.7049 1.7049 1.8338 1.8338 2.2037 2.2037 2.4456 2.4456 7.0858 7.0858 7.3153 7.3153 8.0446 8.0446 8.1391 8.1391 k = 0.1489 0.2580 0.3218 ( 4290 PWs) bands (ev): -36.9785 -36.9785 -18.2455 -18.2455 -17.8750 -17.8750 -17.8616 -17.8616 -8.3322 -8.3322 -8.2540 -8.2540 0.6113 0.6113 0.7152 0.7152 1.7316 1.7316 1.8396 1.8396 2.2254 2.2254 2.4569 2.4569 7.0850 7.0850 7.3100 7.3100 8.0283 8.0283 8.1031 8.1031 k = 0.1418 0.2457 0.3218 ( 4294 PWs) bands (ev): -36.9786 -36.9786 -18.2451 -18.2451 -17.8747 -17.8747 -17.8609 -17.8609 -8.3446 -8.3446 -8.2588 -8.2588 0.6321 0.6321 0.7480 0.7480 1.7582 1.7582 1.8439 1.8439 2.2482 2.2482 2.4682 2.4682 7.0858 7.0858 7.3042 7.3042 8.0061 8.0061 8.0714 8.0714 k = 0.1348 0.2334 0.3218 ( 4286 PWs) bands (ev): -36.9786 -36.9786 -18.2446 -18.2446 -17.8744 -17.8744 -17.8602 -17.8602 -8.3569 -8.3569 -8.2636 -8.2636 0.6515 0.6515 0.7826 0.7826 1.7849 1.7849 1.8471 1.8471 2.2715 2.2715 2.4798 2.4798 7.0881 7.0881 7.2982 7.2982 7.9779 7.9779 8.0441 8.0441 k = 0.1277 0.2211 0.3218 ( 4282 PWs) bands (ev): -36.9787 -36.9787 -18.2442 -18.2442 -17.8741 -17.8741 -17.8594 -17.8594 -8.3691 -8.3691 -8.2682 -8.2682 0.6695 0.6695 0.8184 0.8184 1.8114 1.8114 1.8496 1.8496 2.2947 2.2947 2.4919 2.4919 7.0916 7.0916 7.2919 7.2919 7.9440 7.9440 8.0214 8.0214 k = 0.1206 0.2088 0.3218 ( 4286 PWs) bands (ev): -36.9788 -36.9788 -18.2438 -18.2438 -17.8738 -17.8738 -17.8586 -17.8586 -8.3811 -8.3811 -8.2727 -8.2727 0.6860 0.6860 0.8553 0.8553 1.8354 1.8354 1.8540 1.8540 2.3171 2.3171 2.5049 2.5049 7.0962 7.0962 7.2852 7.2852 7.9047 7.9047 8.0035 8.0035 k = 0.1135 0.1965 0.3218 ( 4284 PWs) bands (ev): -36.9788 -36.9788 -18.2433 -18.2433 -17.8736 -17.8736 -17.8579 -17.8579 -8.3928 -8.3928 -8.2771 -8.2771 0.7011 0.7011 0.8928 0.8928 1.8448 1.8448 1.8726 1.8726 2.3378 2.3378 2.5194 2.5194 7.1017 7.1017 7.2783 7.2783 7.8608 7.8608 7.9907 7.9907 k = 0.1064 0.1843 0.3218 ( 4284 PWs) bands (ev): -36.9789 -36.9789 -18.2429 -18.2429 -17.8734 -17.8734 -17.8571 -17.8571 -8.4041 -8.4041 -8.2814 -8.2814 0.7146 0.7146 0.9307 0.9307 1.8451 1.8451 1.8998 1.8998 2.3561 2.3561 2.5359 2.5359 7.1079 7.1079 7.2712 7.2712 7.8128 7.8128 7.9831 7.9831 k = 0.0993 0.1720 0.3218 ( 4288 PWs) bands (ev): -36.9789 -36.9789 -18.2426 -18.2426 -17.8732 -17.8732 -17.8563 -17.8563 -8.4151 -8.4151 -8.2854 -8.2854 0.7266 0.7266 0.9688 0.9688 1.8433 1.8433 1.9284 1.9284 2.3714 2.3714 2.5548 2.5548 7.1148 7.1148 7.2639 7.2639 7.7614 7.7615 7.9806 7.9806 k = 0.0922 0.1597 0.3218 ( 4288 PWs) bands (ev): -36.9790 -36.9790 -18.2422 -18.2422 -17.8731 -17.8731 -17.8556 -17.8556 -8.4255 -8.4255 -8.2893 -8.2893 0.7371 0.7371 1.0067 1.0067 1.8404 1.8404 1.9574 1.9574 2.3833 2.3833 2.5763 2.5763 7.1222 7.1222 7.2566 7.2566 7.7074 7.7074 7.9832 7.9832 k = 0.0851 0.1474 0.3218 ( 4288 PWs) bands (ev): -36.9791 -36.9791 -18.2418 -18.2418 -17.8730 -17.8730 -17.8548 -17.8548 -8.4354 -8.4354 -8.2930 -8.2930 0.7461 0.7461 1.0443 1.0443 1.8364 1.8364 1.9864 1.9864 2.3920 2.3920 2.6000 2.6000 7.1301 7.1301 7.2492 7.2492 7.6516 7.6516 7.9906 7.9906 k = 0.0780 0.1351 0.3218 ( 4280 PWs) bands (ev): -36.9791 -36.9791 -18.2415 -18.2415 -17.8728 -17.8728 -17.8541 -17.8541 -8.4448 -8.4448 -8.2964 -8.2964 0.7536 0.7536 1.0813 1.0813 1.8315 1.8315 2.0150 2.0150 2.3977 2.3977 2.6255 2.6255 7.1384 7.1384 7.2420 7.2420 7.5949 7.5949 8.0026 8.0026 k = 0.0709 0.1228 0.3218 ( 4294 PWs) bands (ev): -36.9792 -36.9792 -18.2412 -18.2412 -17.8728 -17.8728 -17.8535 -17.8535 -8.4535 -8.4535 -8.2996 -8.2996 0.7599 0.7599 1.1174 1.1174 1.8257 1.8257 2.0428 2.0428 2.4009 2.4009 2.6521 2.6521 7.1471 7.1471 7.2349 7.2349 7.5382 7.5382 8.0186 8.0186 k = 0.0638 0.1106 0.3218 ( 4298 PWs) bands (ev): -36.9792 -36.9792 -18.2410 -18.2410 -17.8727 -17.8727 -17.8528 -17.8528 -8.4615 -8.4615 -8.3025 -8.3025 0.7650 0.7650 1.1523 1.1523 1.8191 1.8191 2.0695 2.0695 2.4019 2.4019 2.6792 2.6792 7.1560 7.1560 7.2281 7.2281 7.4826 7.4826 8.0383 8.0383 k = 0.0567 0.0983 0.3218 ( 4304 PWs) bands (ev): -36.9793 -36.9793 -18.2407 -18.2407 -17.8726 -17.8726 -17.8523 -17.8523 -8.4688 -8.4688 -8.3052 -8.3052 0.7692 0.7692 1.1858 1.1858 1.8118 1.8118 2.0947 2.0947 2.4013 2.4013 2.7060 2.7060 7.1651 7.1651 7.2216 7.2216 7.4291 7.4291 8.0610 8.0610 k = 0.0496 0.0860 0.3218 ( 4312 PWs) bands (ev): -36.9793 -36.9793 -18.2405 -18.2405 -17.8726 -17.8726 -17.8517 -17.8517 -8.4753 -8.4753 -8.3076 -8.3076 0.7724 0.7724 1.2173 1.2173 1.8041 1.8041 2.1181 2.1181 2.3994 2.3994 2.7318 2.7318 7.1740 7.1740 7.2154 7.2154 7.3791 7.3791 8.0862 8.0862 k = 0.0426 0.0737 0.3218 ( 4316 PWs) bands (ev): -36.9793 -36.9793 -18.2403 -18.2403 -17.8726 -17.8726 -17.8513 -17.8513 -8.4810 -8.4810 -8.3097 -8.3097 0.7749 0.7749 1.2465 1.2465 1.7960 1.7960 2.1393 2.1393 2.3965 2.3965 2.7560 2.7560 7.1825 7.1825 7.2096 7.2096 7.3337 7.3337 8.1132 8.1132 k = 0.0355 0.0614 0.3218 ( 4316 PWs) bands (ev): -36.9794 -36.9794 -18.2402 -18.2402 -17.8725 -17.8725 -17.8509 -17.8509 -8.4860 -8.4860 -8.3114 -8.3114 0.7767 0.7767 1.2727 1.2727 1.7880 1.7880 2.1581 2.1581 2.3931 2.3931 2.7778 2.7778 7.1893 7.1893 7.2049 7.2049 7.2943 7.2943 8.1414 8.1414 k = 0.0284 0.0491 0.3218 ( 4324 PWs) bands (ev): -36.9794 -36.9794 -18.2400 -18.2400 -17.8725 -17.8725 -17.8505 -17.8505 -8.4900 -8.4900 -8.3129 -8.3129 0.7781 0.7781 1.2955 1.2955 1.7805 1.7805 2.1742 2.1742 2.3894 2.3894 2.7966 2.7966 7.1904 7.1904 7.2043 7.2043 7.2624 7.2624 8.1699 8.1699 k = 0.0213 0.0369 0.3218 ( 4316 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8725 -17.8725 -17.8502 -17.8502 -8.4932 -8.4932 -8.3141 -8.3141 0.7790 0.7790 1.3142 1.3142 1.7738 1.7738 2.1873 2.1873 2.3860 2.3860 2.8119 2.8119 7.1843 7.1843 7.2085 7.2085 7.2395 7.2395 8.1973 8.1973 k = 0.0142 0.0246 0.3218 ( 4316 PWs) bands (ev): -36.9794 -36.9794 -18.2399 -18.2399 -17.8725 -17.8725 -17.8500 -17.8500 -8.4954 -8.4954 -8.3149 -8.3149 0.7797 0.7797 1.3282 1.3282 1.7686 1.7686 2.1970 2.1970 2.3831 2.3831 2.8232 2.8232 7.1758 7.1758 7.2126 7.2126 7.2258 7.2258 8.2217 8.2217 k = 0.0071 0.0123 0.3218 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4968 -8.4968 -8.3154 -8.3154 0.7800 0.7800 1.3368 1.3368 1.7652 1.7652 2.2029 2.2029 2.3812 2.3812 2.8302 2.8302 7.1689 7.1689 7.2148 7.2148 7.2197 7.2197 8.2394 8.2394 k = 0.0000 0.0000 0.3218 ( 4312 PWs) bands (ev): -36.9794 -36.9794 -18.2398 -18.2398 -17.8725 -17.8725 -17.8499 -17.8499 -8.4973 -8.4973 -8.3155 -8.3155 0.7801 0.7801 1.3397 1.3397 1.7641 1.7641 2.2050 2.2050 2.3805 2.3805 2.8325 2.8325 7.1662 7.1662 7.2149 7.2149 7.2186 7.2186 8.2461 8.2461 k = 0.5000 0.2887 0.3218 ( 4300 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2217 -8.2217 -8.1497 -8.1497 0.0924 0.0924 0.3955 0.3955 1.5815 1.5815 1.8147 1.8147 2.1276 2.1276 2.3948 2.3948 6.5172 6.5172 8.0723 8.0723 8.2259 8.2259 8.3076 8.3076 k = 0.5000 0.2887 0.3078 ( 4304 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2217 -8.2217 -8.1498 -8.1498 0.0926 0.0926 0.3970 0.3970 1.5810 1.5810 1.8143 1.8143 2.1261 2.1261 2.3944 2.3944 6.5163 6.5163 8.0681 8.0681 8.2260 8.2260 8.3118 8.3118 k = 0.5000 0.2887 0.2939 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2215 -8.2215 -8.1500 -8.1500 0.0930 0.0930 0.4014 0.4014 1.5793 1.5793 1.8130 1.8130 2.1218 2.1218 2.3932 2.3932 6.5137 6.5137 8.0571 8.0571 8.2265 8.2265 8.3225 8.3225 k = 0.5000 0.2887 0.2799 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2212 -8.2212 -8.1503 -8.1503 0.0938 0.0938 0.4087 0.4087 1.5766 1.5766 1.8109 1.8109 2.1149 2.1149 2.3910 2.3910 6.5094 6.5094 8.0421 8.0421 8.2273 8.2273 8.3367 8.3367 k = 0.5000 0.2887 0.2659 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2209 -8.2209 -8.1508 -8.1508 0.0951 0.0951 0.4187 0.4187 1.5728 1.5728 1.8080 1.8080 2.1058 2.1058 2.3876 2.3876 6.5037 6.5037 8.0262 8.0262 8.2285 8.2285 8.3513 8.3513 k = 0.5000 0.2887 0.2519 ( 4316 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2204 -8.2204 -8.1514 -8.1514 0.0969 0.0969 0.4312 0.4312 1.5679 1.5679 1.8043 1.8043 2.0949 2.0949 2.3828 2.3828 6.4967 6.4967 8.0112 8.0112 8.2298 8.2298 8.3651 8.3651 k = 0.5000 0.2887 0.2379 ( 4320 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2198 -8.2198 -8.1521 -8.1521 0.0992 0.0992 0.4458 0.4458 1.5619 1.5619 1.7998 1.7998 2.0829 2.0829 2.3765 2.3765 6.4887 6.4887 7.9986 7.9986 8.2314 8.2314 8.3777 8.3777 k = 0.5000 0.2887 0.2239 ( 4320 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2191 -8.2191 -8.1529 -8.1529 0.1022 0.1022 0.4623 0.4623 1.5549 1.5549 1.7944 1.7944 2.0700 2.0700 2.3685 2.3685 6.4798 6.4798 7.9889 7.9889 8.2332 8.2332 8.3896 8.3896 k = 0.5000 0.2887 0.2099 ( 4324 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2184 -8.2184 -8.1538 -8.1538 0.1060 0.1060 0.4804 0.4804 1.5471 1.5471 1.7883 1.7883 2.0568 2.0568 2.3588 2.3588 6.4703 6.4703 7.9825 7.9825 8.2351 8.2351 8.4013 8.4013 k = 0.5000 0.2887 0.1959 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2175 -8.2175 -8.1548 -8.1548 0.1104 0.1104 0.4998 0.4998 1.5386 1.5386 1.7815 1.7815 2.0436 2.0436 2.3475 2.3475 6.4604 6.4604 7.9796 7.9796 8.2371 8.2371 8.4134 8.4134 k = 0.5000 0.2887 0.1819 ( 4322 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2166 -8.2166 -8.1559 -8.1559 0.1155 0.1155 0.5200 0.5200 1.5295 1.5295 1.7739 1.7739 2.0306 2.0306 2.3348 2.3348 6.4504 6.4504 7.9799 7.9799 8.2391 8.2391 8.4263 8.4263 k = 0.5000 0.2887 0.1679 ( 4308 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2157 -8.2157 -8.1570 -8.1570 0.1213 0.1213 0.5407 0.5407 1.5203 1.5203 1.7657 1.7657 2.0181 2.0181 2.3208 2.3208 6.4404 6.4404 7.9832 7.9832 8.2411 8.2411 8.4406 8.4406 k = 0.5000 0.2887 0.1539 ( 4308 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2147 -8.2147 -8.1582 -8.1582 0.1277 0.1277 0.5614 0.5614 1.5112 1.5112 1.7568 1.7568 2.0060 2.0060 2.3060 2.3060 6.4306 6.4306 7.9891 7.9891 8.2430 8.2430 8.4567 8.4567 k = 0.5000 0.2887 0.1399 ( 4304 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2136 -8.2136 -8.1595 -8.1595 0.1345 0.1345 0.5819 0.5819 1.5027 1.5027 1.7472 1.7472 1.9946 1.9946 2.2907 2.2907 6.4212 6.4212 7.9970 7.9970 8.2449 8.2449 8.4750 8.4750 k = 0.5000 0.2887 0.1259 ( 4298 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8640 -17.8640 -8.2125 -8.2125 -8.1607 -8.1607 0.1415 0.1415 0.6016 0.6016 1.4952 1.4952 1.7370 1.7370 1.9839 1.9839 2.2753 2.2753 6.4122 6.4122 8.0064 8.0064 8.2466 8.2466 8.4958 8.4958 k = 0.5000 0.2887 0.1119 ( 4302 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2115 -8.2115 -8.1619 -8.1619 0.1487 0.1487 0.6201 0.6201 1.4891 1.4891 1.7260 1.7260 1.9738 1.9738 2.2604 2.2604 6.4039 6.4039 8.0166 8.0166 8.2481 8.2481 8.5193 8.5193 k = 0.5000 0.2887 0.0980 ( 4308 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2104 -8.2104 -8.1631 -8.1631 0.1559 0.1559 0.6372 0.6372 1.4847 1.4847 1.7145 1.7145 1.9645 1.9645 2.2462 2.2462 6.3962 6.3962 8.0269 8.0269 8.2495 8.2495 8.5455 8.5455 k = 0.5000 0.2887 0.0840 ( 4312 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2094 -8.2094 -8.1643 -8.1643 0.1627 0.1627 0.6524 0.6524 1.4822 1.4822 1.7025 1.7025 1.9561 1.9561 2.2333 2.2333 6.3894 6.3894 8.0368 8.0368 8.2507 8.2507 8.5744 8.5744 k = 0.5000 0.2887 0.0700 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2085 -8.2085 -8.1653 -8.1653 0.1690 0.1690 0.6655 0.6655 1.4817 1.4817 1.6902 1.6902 1.9486 1.9486 2.2219 2.2219 6.3835 6.3835 8.0459 8.0459 8.2518 8.2518 8.6055 8.6055 k = 0.5000 0.2887 0.0560 ( 4324 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8847 -17.8847 -17.8641 -17.8641 -8.2077 -8.2077 -8.1662 -8.1662 0.1746 0.1746 0.6763 0.6763 1.4829 1.4829 1.6783 1.6783 1.9423 1.9423 2.2123 2.2123 6.3786 6.3786 8.0537 8.0537 8.2526 8.2526 8.6381 8.6381 k = 0.5000 0.2887 0.0420 ( 4320 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8847 -17.8847 -17.8641 -17.8641 -8.2070 -8.2070 -8.1670 -8.1670 0.1791 0.1791 0.6848 0.6848 1.4854 1.4854 1.6672 1.6672 1.9373 1.9373 2.2046 2.2046 6.3747 6.3747 8.0600 8.0600 8.2533 8.2533 8.6711 8.6711 k = 0.5000 0.2887 0.0280 ( 4314 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2065 -8.2065 -8.1676 -8.1676 0.1826 0.1826 0.6908 0.6908 1.4883 1.4883 1.6582 1.6582 1.9336 1.9336 2.1991 2.1991 6.3718 6.3718 8.0646 8.0646 8.2538 8.2538 8.7023 8.7023 k = 0.5000 0.2887 0.0140 ( 4318 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8847 -17.8847 -17.8641 -17.8641 -8.2062 -8.2062 -8.1679 -8.1679 0.1847 0.1847 0.6944 0.6944 1.4906 1.4906 1.6521 1.6521 1.9313 1.9313 2.1958 2.1958 6.3701 6.3701 8.0674 8.0674 8.2540 8.2540 8.7278 8.7278 k = 0.5000 0.2887-0.0000 ( 4310 PWs) bands (ev): -36.9777 -36.9777 -18.2514 -18.2514 -17.8846 -17.8846 -17.8641 -17.8641 -8.2061 -8.2061 -8.1680 -8.1680 0.1854 0.1854 0.6956 0.6956 1.4915 1.4915 1.6499 1.6499 1.9306 1.9306 2.1947 2.1947 6.3696 6.3696 8.0684 8.0684 8.2542 8.2542 8.7388 8.7388 k = 0.3333 0.5774-0.0000 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1597 -8.1597 -8.1580 -8.1580 0.4233 0.4233 0.6115 0.6115 1.2723 1.2723 1.5062 1.5062 1.7749 1.7749 1.9420 1.9420 7.3657 7.3657 7.7541 7.7541 7.8205 7.8205 8.5383 8.5383 k = 0.3333 0.5774 0.0140 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1597 -8.1597 -8.1580 -8.1580 0.4239 0.4239 0.6103 0.6103 1.2679 1.2679 1.5094 1.5094 1.7767 1.7767 1.9429 1.9429 7.3670 7.3670 7.7536 7.7536 7.8199 7.8199 8.5394 8.5394 k = 0.3333 0.5774 0.0280 ( 4329 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8734 -17.8734 -8.1597 -8.1597 -8.1580 -8.1580 0.4254 0.4254 0.6067 0.6067 1.2553 1.2553 1.5182 1.5182 1.7820 1.7820 1.9454 1.9454 7.3710 7.3710 7.7520 7.7520 7.8180 7.8180 8.5426 8.5427 k = 0.3333 0.5774 0.0420 ( 4332 PWs) bands (ev): -36.9775 -36.9775 -18.2525 -18.2525 -17.8792 -17.8792 -17.8734 -17.8734 -8.1597 -8.1597 -8.1580 -8.1580 0.4279 0.4279 0.6009 0.6009 1.2369 1.2369 1.5301 1.5301 1.7906 1.7906 1.9501 1.9501 7.3776 7.3776 7.7494 7.7494 7.8149 7.8149 8.5479 8.5481 k = 0.3333 0.5774 0.0560 ( 4326 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8734 -17.8734 -8.1596 -8.1596 -8.1580 -8.1580 0.4314 0.4314 0.5931 0.5931 1.2148 1.2148 1.5426 1.5426 1.8023 1.8023 1.9571 1.9571 7.3866 7.3866 7.7458 7.7458 7.8108 7.8108 8.5552 8.5555 k = 0.3333 0.5774 0.0700 ( 4314 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1596 -8.1596 -8.1579 -8.1579 0.4357 0.4357 0.5835 0.5835 1.1906 1.1906 1.5537 1.5537 1.8169 1.8169 1.9670 1.9670 7.3980 7.3980 7.7414 7.7414 7.8056 7.8056 8.5645 8.5646 k = 0.3333 0.5774 0.0840 ( 4314 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1596 -8.1596 -8.1579 -8.1579 0.4409 0.4409 0.5724 0.5724 1.1657 1.1657 1.5618 1.5618 1.8338 1.8338 1.9801 1.9801 7.4113 7.4113 7.7362 7.7362 7.7995 7.7995 8.5756 8.5757 k = 0.3333 0.5774 0.0980 ( 4314 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1595 -8.1595 -8.1578 -8.1578 0.4468 0.4468 0.5600 0.5600 1.1409 1.1409 1.5662 1.5662 1.8527 1.8527 1.9963 1.9963 7.4265 7.4265 7.7303 7.7303 7.7927 7.7927 8.5885 8.5885 k = 0.3333 0.5774 0.1119 ( 4305 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1595 -8.1595 -8.1578 -8.1578 0.4532 0.4532 0.5468 0.5468 1.1169 1.1169 1.5665 1.5665 1.8733 1.8733 2.0155 2.0155 7.4432 7.4432 7.7239 7.7239 7.7853 7.7853 8.6030 8.6030 k = 0.3333 0.5774 0.1259 ( 4299 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1594 -8.1594 -8.1577 -8.1577 0.4601 0.4601 0.5331 0.5331 1.0940 1.0940 1.5628 1.5628 1.8949 1.8949 2.0373 2.0373 7.4611 7.4611 7.7172 7.7172 7.7774 7.7774 8.6188 8.6189 k = 0.3333 0.5774 0.1399 ( 4284 PWs) bands (ev): -36.9774 -36.9774 -18.2523 -18.2523 -17.8791 -17.8791 -17.8732 -17.8732 -8.1594 -8.1594 -8.1577 -8.1577 0.4673 0.4673 0.5190 0.5190 1.0728 1.0728 1.5555 1.5555 1.9173 1.9173 2.0611 2.0611 7.4798 7.4798 7.7101 7.7101 7.7692 7.7692 8.6360 8.6361 k = 0.3333 0.5774 0.1539 ( 4281 PWs) bands (ev): -36.9774 -36.9774 -18.2523 -18.2523 -17.8791 -17.8791 -17.8732 -17.8732 -8.1593 -8.1593 -8.1576 -8.1576 0.4746 0.4746 0.5050 0.5050 1.0533 1.0533 1.5452 1.5452 1.9399 1.9399 2.0860 2.0860 7.4990 7.4990 7.7029 7.7029 7.7608 7.7608 8.6542 8.6542 k = 0.3333 0.5774 0.1679 ( 4281 PWs) bands (ev): -36.9774 -36.9774 -18.2523 -18.2523 -17.8791 -17.8791 -17.8732 -17.8732 -8.1592 -8.1592 -8.1576 -8.1576 0.4819 0.4819 0.4912 0.4912 1.0360 1.0360 1.5325 1.5325 1.9625 1.9625 2.1115 2.1115 7.5184 7.5184 7.6957 7.6957 7.7524 7.7524 8.6734 8.6734 k = 0.3333 0.5774 0.1819 ( 4293 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1592 -8.1592 -8.1575 -8.1575 0.4779 0.4779 0.4889 0.4889 1.0209 1.0209 1.5180 1.5180 1.9845 1.9845 2.1368 2.1368 7.5374 7.5374 7.6887 7.6887 7.7442 7.7442 8.6931 8.6931 k = 0.3333 0.5774 0.1959 ( 4296 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8791 -17.8791 -17.8733 -17.8733 -8.1591 -8.1591 -8.1575 -8.1575 0.4654 0.4654 0.4955 0.4955 1.0082 1.0082 1.5022 1.5022 2.0056 2.0056 2.1614 2.1614 7.5559 7.5559 7.6818 7.6818 7.7363 7.7363 8.7132 8.7132 k = 0.3333 0.5774 0.2099 ( 4308 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1591 -8.1591 -8.1574 -8.1574 0.4536 0.4536 0.5016 0.5016 0.9978 0.9978 1.4860 1.4860 2.0254 2.0254 2.1847 2.1847 7.5735 7.5735 7.6754 7.6754 7.7287 7.7287 8.7333 8.7333 k = 0.3333 0.5774 0.2239 ( 4314 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1591 -8.1591 -8.1574 -8.1574 0.4430 0.4430 0.5071 0.5071 0.9896 0.9896 1.4697 1.4697 2.0437 2.0437 2.2063 2.2063 7.5898 7.5898 7.6694 7.6694 7.7217 7.7217 8.7531 8.7531 k = 0.3333 0.5774 0.2379 ( 4314 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1590 -8.1590 -8.1573 -8.1573 0.4335 0.4335 0.5118 0.5118 0.9835 0.9835 1.4540 1.4540 2.0602 2.0602 2.2258 2.2258 7.6046 7.6046 7.6640 7.6640 7.7155 7.7155 8.7720 8.7720 k = 0.3333 0.5774 0.2519 ( 4308 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1590 -8.1590 -8.1573 -8.1573 0.4252 0.4252 0.5158 0.5158 0.9793 0.9793 1.4394 1.4394 2.0746 2.0746 2.2429 2.2429 7.6177 7.6177 7.6593 7.6593 7.7100 7.7100 8.7895 8.7895 k = 0.3333 0.5774 0.2659 ( 4308 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1573 -8.1573 0.4184 0.4184 0.5189 0.5189 0.9765 0.9765 1.4265 1.4265 2.0867 2.0867 2.2573 2.2573 7.6286 7.6286 7.6553 7.6553 7.7053 7.7053 8.8051 8.8051 k = 0.3333 0.5774 0.2799 ( 4311 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4130 0.4130 0.5213 0.5213 0.9749 0.9749 1.4159 1.4159 2.0962 2.0962 2.2687 2.2687 7.6373 7.6373 7.6521 7.6521 7.7016 7.7016 8.8181 8.8181 k = 0.3333 0.5774 0.2939 ( 4311 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4091 0.4091 0.5230 0.5230 0.9741 0.9741 1.4079 1.4079 2.1032 2.1032 2.2770 2.2770 7.6437 7.6437 7.6498 7.6498 7.6990 7.6990 8.8279 8.8279 k = 0.3333 0.5774 0.3078 ( 4311 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4067 0.4067 0.5240 0.5240 0.9738 0.9738 1.4029 1.4029 2.1074 2.1074 2.2820 2.2820 7.6476 7.6476 7.6484 7.6484 7.6974 7.6974 8.8340 8.8340 k = 0.3333 0.5774 0.3218 ( 4320 PWs) bands (ev): -36.9775 -36.9775 -18.2524 -18.2524 -17.8792 -17.8792 -17.8733 -17.8733 -8.1589 -8.1589 -8.1572 -8.1572 0.4059 0.4059 0.5243 0.5243 0.9737 0.9737 1.4013 1.4013 2.1088 2.1088 2.2837 2.2837 7.6479 7.6479 7.6488 7.6488 7.6968 7.6968 8.8361 8.8361 Writing output data file CaI2.save init_run : 0.78s CPU 0.47s WALL ( 1 calls) electrons : 334.40s CPU 252.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.16s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 334.39s CPU 252.29s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.00s WALL ( 1 calls) newd : 0.19s CPU 0.10s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.19s WALL ( 302 calls) cegterg : 312.75s CPU 239.48s WALL ( 683 calls) Called by sum_band: Called by *egterg: h_psi : 157.64s CPU 107.55s WALL ( 12250 calls) s_psi : 4.69s CPU 3.35s WALL ( 12250 calls) g_psi : 0.17s CPU 0.12s WALL ( 11265 calls) cdiaghg : 143.80s CPU 119.95s WALL ( 11567 calls) cegterg:over : 10.52s CPU 8.00s WALL ( 11265 calls) cegterg:upda : 6.18s CPU 4.58s WALL ( 11265 calls) cegterg:last : 3.18s CPU 2.35s WALL ( 1681 calls) cdiaghg:chol : 5.03s CPU 4.20s WALL ( 11567 calls) cdiaghg:inve : 1.00s CPU 0.84s WALL ( 11567 calls) cdiaghg:para : 9.12s CPU 8.08s WALL ( 23134 calls) Called by h_psi: h_psi:vloc : 145.44s CPU 98.73s WALL ( 12250 calls) h_psi:vnl : 12.09s CPU 8.72s WALL ( 12250 calls) add_vuspsi : 6.74s CPU 4.55s WALL ( 12250 calls) General routines calbec : 5.32s CPU 4.13s WALL ( 12250 calls) fft : 0.10s CPU 0.05s WALL ( 19 calls) ffts : 0.03s CPU 0.01s WALL ( 4 calls) fftw : 141.88s CPU 96.31s WALL ( 677088 calls) interpolate : 0.04s CPU 0.02s WALL ( 4 calls) davcio : 0.25s CPU 0.27s WALL ( 604 calls) Parallel routines fft_scatter : 89.75s CPU 63.53s WALL ( 677111 calls) PWSCF : 5m56.82s CPU 5m 1.28s WALL This run was terminated on: 23:48: 2 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=