Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:58:59 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: ./CsI.save/ 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 31 31 9 1002 1002 147 Max 32 32 10 1008 1008 152 Sum 2287 2287 649 72377 72377 10777 bravais-lattice index = 14 lattice parameter (alat) = 10.1968 a.u. unit-cell volume = 749.6885 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.196833 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 280 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0119048 -0.0068732 0.0097202), wk = 0.0035714 k( 3) = ( 0.0238095 -0.0137464 0.0194404), wk = 0.0035714 k( 4) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0035714 k( 5) = ( 0.0476191 -0.0274929 0.0388808), wk = 0.0035714 k( 6) = ( 0.0595238 -0.0343661 0.0486010), wk = 0.0035714 k( 7) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0035714 k( 8) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0035714 k( 9) = ( 0.0952381 -0.0549857 0.0777616), wk = 0.0035714 k( 10) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0035714 k( 11) = ( 0.1190476 -0.0687322 0.0972020), wk = 0.0035714 k( 12) = ( 0.1309524 -0.0756054 0.1069222), wk = 0.0035714 k( 13) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0035714 k( 14) = ( 0.1547619 -0.0893518 0.1263626), wk = 0.0035714 k( 15) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0035714 k( 16) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0035714 k( 17) = ( 0.1904762 -0.1099715 0.1555232), wk = 0.0035714 k( 18) = ( 0.2023810 -0.1168447 0.1652434), wk = 0.0035714 k( 19) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0035714 k( 20) = ( 0.2261905 -0.1305911 0.1846838), wk = 0.0035714 k( 21) = ( 0.2380952 -0.1374644 0.1944039), wk = 0.0035714 k( 22) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0035714 k( 23) = ( 0.2619048 -0.1512108 0.2138443), wk = 0.0035714 k( 24) = ( 0.2738095 -0.1580840 0.2235645), wk = 0.0035714 k( 25) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0035714 k( 26) = ( 0.2976190 -0.1718304 0.2430049), wk = 0.0035714 k( 27) = ( 0.3095238 -0.1787037 0.2527251), wk = 0.0035714 k( 28) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0035714 k( 29) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0035714 k( 30) = ( 0.3452381 -0.1993233 0.2818857), wk = 0.0035714 k( 31) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0035714 k( 32) = ( 0.3690476 -0.2130697 0.3013261), wk = 0.0035714 k( 33) = ( 0.3809524 -0.2199430 0.3110463), wk = 0.0035714 k( 34) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0035714 k( 35) = ( 0.4047619 -0.2336894 0.3304867), wk = 0.0035714 k( 36) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0035714 k( 37) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0035714 k( 38) = ( 0.4404762 -0.2543090 0.3596473), wk = 0.0035714 k( 39) = ( 0.4523810 -0.2611823 0.3693675), wk = 0.0035714 k( 40) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0035714 k( 41) = ( 0.4761905 -0.2749287 0.3888079), wk = 0.0035714 k( 42) = ( 0.4880952 -0.2818019 0.3985281), wk = 0.0035714 k( 43) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 k( 44) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 k( 45) = ( 0.5000000 -0.2749287 0.4179685), wk = 0.0035714 k( 46) = ( 0.5000000 -0.2611823 0.4276887), wk = 0.0035714 k( 47) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0035714 k( 48) = ( 0.5000000 -0.2336894 0.4471291), wk = 0.0035714 k( 49) = ( 0.5000000 -0.2199430 0.4568493), wk = 0.0035714 k( 50) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0035714 k( 51) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0035714 k( 52) = ( 0.5000000 -0.1787036 0.4860099), wk = 0.0035714 k( 53) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0035714 k( 54) = ( 0.5000000 -0.1512108 0.5054503), wk = 0.0035714 k( 55) = ( 0.5000000 -0.1374644 0.5151705), wk = 0.0035714 k( 56) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0035714 k( 57) = ( 0.5000000 -0.1099715 0.5346109), wk = 0.0035714 k( 58) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0035714 k( 59) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0035714 k( 60) = ( 0.5000000 -0.0687322 0.5637714), wk = 0.0035714 k( 61) = ( 0.5000000 -0.0549857 0.5734916), wk = 0.0035714 k( 62) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0035714 k( 63) = ( 0.5000000 -0.0274929 0.5929320), wk = 0.0035714 k( 64) = ( 0.5000000 -0.0137464 0.6026522), wk = 0.0035714 k( 65) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0035714 k( 66) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0035714 k( 67) = ( 0.4916667 0.0144338 0.6123724), wk = 0.0035714 k( 68) = ( 0.4833333 0.0288675 0.6123724), wk = 0.0035714 k( 69) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0035714 k( 70) = ( 0.4666667 0.0577350 0.6123724), wk = 0.0035714 k( 71) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0035714 k( 72) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0035714 k( 73) = ( 0.4416667 0.1010363 0.6123724), wk = 0.0035714 k( 74) = ( 0.4333333 0.1154701 0.6123724), wk = 0.0035714 k( 75) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0035714 k( 76) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0035714 k( 77) = ( 0.4083333 0.1587713 0.6123724), wk = 0.0035714 k( 78) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0035714 k( 79) = ( 0.3916667 0.1876388 0.6123724), wk = 0.0035714 k( 80) = ( 0.3833333 0.2020726 0.6123724), wk = 0.0035714 k( 81) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 82) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 83) = ( 0.3664773 0.2115858 0.5984549), wk = 0.0035714 k( 84) = ( 0.3579545 0.2066652 0.5845373), wk = 0.0035714 k( 85) = ( 0.3494318 0.2017446 0.5706198), wk = 0.0035714 k( 86) = ( 0.3409091 0.1968240 0.5567022), wk = 0.0035714 k( 87) = ( 0.3323864 0.1919034 0.5427847), wk = 0.0035714 k( 88) = ( 0.3238636 0.1869828 0.5288671), wk = 0.0035714 k( 89) = ( 0.3153409 0.1820622 0.5149495), wk = 0.0035714 k( 90) = ( 0.3068182 0.1771416 0.5010320), wk = 0.0035714 k( 91) = ( 0.2982955 0.1722210 0.4871144), wk = 0.0035714 k( 92) = ( 0.2897727 0.1673004 0.4731969), wk = 0.0035714 k( 93) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0035714 k( 94) = ( 0.2727273 0.1574592 0.4453618), wk = 0.0035714 k( 95) = ( 0.2642045 0.1525386 0.4314442), wk = 0.0035714 k( 96) = ( 0.2556818 0.1476180 0.4175267), wk = 0.0035714 k( 97) = ( 0.2471591 0.1426974 0.4036091), wk = 0.0035714 k( 98) = ( 0.2386364 0.1377768 0.3896916), wk = 0.0035714 k( 99) = ( 0.2301136 0.1328562 0.3757740), wk = 0.0035714 k( 100) = ( 0.2215909 0.1279356 0.3618564), wk = 0.0035714 k( 101) = ( 0.2130682 0.1230150 0.3479389), wk = 0.0035714 k( 102) = ( 0.2045454 0.1180944 0.3340213), wk = 0.0035714 k( 103) = ( 0.1960227 0.1131738 0.3201038), wk = 0.0035714 k( 104) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0035714 k( 105) = ( 0.1789773 0.1033326 0.2922687), wk = 0.0035714 k( 106) = ( 0.1704546 0.0984120 0.2783511), wk = 0.0035714 k( 107) = ( 0.1619318 0.0934914 0.2644336), wk = 0.0035714 k( 108) = ( 0.1534091 0.0885708 0.2505160), wk = 0.0035714 k( 109) = ( 0.1448864 0.0836502 0.2365984), wk = 0.0035714 k( 110) = ( 0.1363636 0.0787296 0.2226809), wk = 0.0035714 k( 111) = ( 0.1278409 0.0738090 0.2087633), wk = 0.0035714 k( 112) = ( 0.1193182 0.0688884 0.1948458), wk = 0.0035714 k( 113) = ( 0.1107955 0.0639678 0.1809282), wk = 0.0035714 k( 114) = ( 0.1022727 0.0590472 0.1670107), wk = 0.0035714 k( 115) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0035714 k( 116) = ( 0.0852273 0.0492060 0.1391756), wk = 0.0035714 k( 117) = ( 0.0767045 0.0442854 0.1252580), wk = 0.0035714 k( 118) = ( 0.0681818 0.0393648 0.1113404), wk = 0.0035714 k( 119) = ( 0.0596591 0.0344442 0.0974229), wk = 0.0035714 k( 120) = ( 0.0511364 0.0295236 0.0835053), wk = 0.0035714 k( 121) = ( 0.0426136 0.0246030 0.0695878), wk = 0.0035714 k( 122) = ( 0.0340909 0.0196824 0.0556702), wk = 0.0035714 k( 123) = ( 0.0255682 0.0147618 0.0417527), wk = 0.0035714 k( 124) = ( 0.0170455 0.0098412 0.0278351), wk = 0.0035714 k( 125) = ( 0.0085227 0.0049206 0.0139175), wk = 0.0035714 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 128) = ( 0.0138889 0.0080188 0.0056701), wk = 0.0035714 k( 129) = ( 0.0277778 0.0160375 0.0113402), wk = 0.0035714 k( 130) = ( 0.0416667 0.0240563 0.0170103), wk = 0.0035714 k( 131) = ( 0.0555556 0.0320750 0.0226805), wk = 0.0035714 k( 132) = ( 0.0694444 0.0400938 0.0283506), wk = 0.0035714 k( 133) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0035714 k( 134) = ( 0.0972222 0.0561313 0.0396908), wk = 0.0035714 k( 135) = ( 0.1111111 0.0641500 0.0453609), wk = 0.0035714 k( 136) = ( 0.1250000 0.0721688 0.0510310), wk = 0.0035714 k( 137) = ( 0.1388889 0.0801875 0.0567012), wk = 0.0035714 k( 138) = ( 0.1527778 0.0882063 0.0623713), wk = 0.0035714 k( 139) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0035714 k( 140) = ( 0.1805556 0.1042438 0.0737115), wk = 0.0035714 k( 141) = ( 0.1944444 0.1122625 0.0793816), wk = 0.0035714 k( 142) = ( 0.2083333 0.1202813 0.0850517), wk = 0.0035714 k( 143) = ( 0.2222222 0.1283001 0.0907218), wk = 0.0035714 k( 144) = ( 0.2361111 0.1363188 0.0963920), wk = 0.0035714 k( 145) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0035714 k( 146) = ( 0.2638889 0.1523563 0.1077322), wk = 0.0035714 k( 147) = ( 0.2777778 0.1603751 0.1134023), wk = 0.0035714 k( 148) = ( 0.2916667 0.1683938 0.1190724), wk = 0.0035714 k( 149) = ( 0.3055556 0.1764126 0.1247425), wk = 0.0035714 k( 150) = ( 0.3194444 0.1844313 0.1304126), wk = 0.0035714 k( 151) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0035714 k( 152) = ( 0.3472222 0.2004688 0.1417529), wk = 0.0035714 k( 153) = ( 0.3611111 0.2084876 0.1474230), wk = 0.0035714 k( 154) = ( 0.3750000 0.2165064 0.1530931), wk = 0.0035714 k( 155) = ( 0.3888889 0.2245251 0.1587632), wk = 0.0035714 k( 156) = ( 0.4027778 0.2325439 0.1644333), wk = 0.0035714 k( 157) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0035714 k( 158) = ( 0.4305556 0.2485814 0.1757736), wk = 0.0035714 k( 159) = ( 0.4444444 0.2566001 0.1814437), wk = 0.0035714 k( 160) = ( 0.4583333 0.2646189 0.1871138), wk = 0.0035714 k( 161) = ( 0.4722222 0.2726376 0.1927839), wk = 0.0035714 k( 162) = ( 0.4861111 0.2806564 0.1984540), wk = 0.0035714 k( 163) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 164) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 165) = ( 0.5048077 0.2747965 0.2119751), wk = 0.0035714 k( 166) = ( 0.5096154 0.2609179 0.2198260), wk = 0.0035714 k( 167) = ( 0.5144231 0.2470393 0.2276769), wk = 0.0035714 k( 168) = ( 0.5192308 0.2331607 0.2355279), wk = 0.0035714 k( 169) = ( 0.5240385 0.2192821 0.2433788), wk = 0.0035714 k( 170) = ( 0.5288462 0.2054035 0.2512297), wk = 0.0035714 k( 171) = ( 0.5336538 0.1915248 0.2590806), wk = 0.0035714 k( 172) = ( 0.5384615 0.1776462 0.2669316), wk = 0.0035714 k( 173) = ( 0.5432692 0.1637676 0.2747825), wk = 0.0035714 k( 174) = ( 0.5480769 0.1498890 0.2826334), wk = 0.0035714 k( 175) = ( 0.5528846 0.1360104 0.2904844), wk = 0.0035714 k( 176) = ( 0.5576923 0.1221318 0.2983353), wk = 0.0035714 k( 177) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0035714 k( 178) = ( 0.5673077 0.0943746 0.3140371), wk = 0.0035714 k( 179) = ( 0.5721154 0.0804960 0.3218881), wk = 0.0035714 k( 180) = ( 0.5769231 0.0666173 0.3297390), wk = 0.0035714 k( 181) = ( 0.5817308 0.0527387 0.3375899), wk = 0.0035714 k( 182) = ( 0.5865385 0.0388601 0.3454409), wk = 0.0035714 k( 183) = ( 0.5913462 0.0249815 0.3532918), wk = 0.0035714 k( 184) = ( 0.5961538 0.0111029 0.3611427), wk = 0.0035714 k( 185) = ( 0.6009615 -0.0027757 0.3689936), wk = 0.0035714 k( 186) = ( 0.6057692 -0.0166543 0.3768446), wk = 0.0035714 k( 187) = ( 0.6105769 -0.0305329 0.3846955), wk = 0.0035714 k( 188) = ( 0.6153846 -0.0444116 0.3925464), wk = 0.0035714 k( 189) = ( 0.6201923 -0.0582902 0.4003974), wk = 0.0035714 k( 190) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 191) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 192) = ( 0.6166667 -0.0673575 0.4218566), wk = 0.0035714 k( 193) = ( 0.6083333 -0.0625463 0.4354648), wk = 0.0035714 k( 194) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0035714 k( 195) = ( 0.5916667 -0.0529238 0.4626814), wk = 0.0035714 k( 196) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0035714 k( 197) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0035714 k( 198) = ( 0.5666667 -0.0384900 0.5035062), wk = 0.0035714 k( 199) = ( 0.5583333 -0.0336788 0.5171145), wk = 0.0035714 k( 200) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0035714 k( 201) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0035714 k( 202) = ( 0.5333333 -0.0192450 0.5579393), wk = 0.0035714 k( 203) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0035714 k( 204) = ( 0.5166667 -0.0096225 0.5851559), wk = 0.0035714 k( 205) = ( 0.5083333 -0.0048113 0.5987642), wk = 0.0035714 k( 206) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0035714 k( 207) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0035714 k( 208) = ( 0.5000000 0.0096225 0.5987642), wk = 0.0035714 k( 209) = ( 0.5000000 0.0192450 0.5851559), wk = 0.0035714 k( 210) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0035714 k( 211) = ( 0.5000000 0.0384900 0.5579393), wk = 0.0035714 k( 212) = ( 0.5000000 0.0481125 0.5443310), wk = 0.0035714 k( 213) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0035714 k( 214) = ( 0.5000000 0.0673575 0.5171145), wk = 0.0035714 k( 215) = ( 0.5000000 0.0769800 0.5035062), wk = 0.0035714 k( 216) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0035714 k( 217) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0035714 k( 218) = ( 0.5000000 0.1058476 0.4626814), wk = 0.0035714 k( 219) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0035714 k( 220) = ( 0.5000000 0.1250926 0.4354648), wk = 0.0035714 k( 221) = ( 0.5000000 0.1347151 0.4218566), wk = 0.0035714 k( 222) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0035714 k( 223) = ( 0.5000000 0.1539601 0.3946400), wk = 0.0035714 k( 224) = ( 0.5000000 0.1635826 0.3810317), wk = 0.0035714 k( 225) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0035714 k( 226) = ( 0.5000000 0.1828276 0.3538152), wk = 0.0035714 k( 227) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0035714 k( 228) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0035714 k( 229) = ( 0.5000000 0.2116951 0.3129904), wk = 0.0035714 k( 230) = ( 0.5000000 0.2213176 0.2993821), wk = 0.0035714 k( 231) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0035714 k( 232) = ( 0.5000000 0.2405626 0.2721655), wk = 0.0035714 k( 233) = ( 0.5000000 0.2501851 0.2585572), wk = 0.0035714 k( 234) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0035714 k( 235) = ( 0.5000000 0.2694301 0.2313407), wk = 0.0035714 k( 236) = ( 0.5000000 0.2790526 0.2177324), wk = 0.0035714 k( 237) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 238) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0035714 k( 239) = ( 0.4951923 0.2858994 0.2198260), wk = 0.0035714 k( 240) = ( 0.4903846 0.2831237 0.2355279), wk = 0.0035714 k( 241) = ( 0.4855769 0.2803480 0.2512297), wk = 0.0035714 k( 242) = ( 0.4807692 0.2775722 0.2669316), wk = 0.0035714 k( 243) = ( 0.4759615 0.2747965 0.2826334), wk = 0.0035714 k( 244) = ( 0.4711538 0.2720208 0.2983353), wk = 0.0035714 k( 245) = ( 0.4663462 0.2692451 0.3140371), wk = 0.0035714 k( 246) = ( 0.4615385 0.2664694 0.3297390), wk = 0.0035714 k( 247) = ( 0.4567308 0.2636936 0.3454409), wk = 0.0035714 k( 248) = ( 0.4519231 0.2609179 0.3611427), wk = 0.0035714 k( 249) = ( 0.4471154 0.2581422 0.3768446), wk = 0.0035714 k( 250) = ( 0.4423077 0.2553665 0.3925464), wk = 0.0035714 k( 251) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0035714 k( 252) = ( 0.4326923 0.2498150 0.4239501), wk = 0.0035714 k( 253) = ( 0.4278846 0.2470393 0.4396520), wk = 0.0035714 k( 254) = ( 0.4230769 0.2442636 0.4553539), wk = 0.0035714 k( 255) = ( 0.4182692 0.2414879 0.4710557), wk = 0.0035714 k( 256) = ( 0.4134615 0.2387121 0.4867576), wk = 0.0035714 k( 257) = ( 0.4086538 0.2359364 0.5024594), wk = 0.0035714 k( 258) = ( 0.4038462 0.2331607 0.5181613), wk = 0.0035714 k( 259) = ( 0.3990385 0.2303850 0.5338632), wk = 0.0035714 k( 260) = ( 0.3942308 0.2276092 0.5495650), wk = 0.0035714 k( 261) = ( 0.3894231 0.2248335 0.5652669), wk = 0.0035714 k( 262) = ( 0.3846154 0.2220578 0.5809687), wk = 0.0035714 k( 263) = ( 0.3798077 0.2192821 0.5966706), wk = 0.0035714 k( 264) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0035714 k( 265) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0035714 k( 266) = ( 0.6166667 -0.0866025 0.4082483), wk = 0.0035714 k( 267) = ( 0.6083333 -0.1010363 0.4082483), wk = 0.0035714 k( 268) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0035714 k( 269) = ( 0.5916667 -0.1299038 0.4082483), wk = 0.0035714 k( 270) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0035714 k( 271) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0035714 k( 272) = ( 0.5666667 -0.1732051 0.4082483), wk = 0.0035714 k( 273) = ( 0.5583333 -0.1876388 0.4082483), wk = 0.0035714 k( 274) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0035714 k( 275) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0035714 k( 276) = ( 0.5333333 -0.2309401 0.4082483), wk = 0.0035714 k( 277) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0035714 k( 278) = ( 0.5166667 -0.2598076 0.4082483), wk = 0.0035714 k( 279) = ( 0.5083333 -0.2742414 0.4082483), wk = 0.0035714 k( 280) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0035714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0119048 -0.0000000 0.0119048), wk = 0.0035714 k( 3) = ( 0.0238095 -0.0000000 0.0238095), wk = 0.0035714 k( 4) = ( 0.0357143 -0.0000000 0.0357143), wk = 0.0035714 k( 5) = ( 0.0476191 -0.0000000 0.0476191), wk = 0.0035714 k( 6) = ( 0.0595238 -0.0000000 0.0595238), wk = 0.0035714 k( 7) = ( 0.0714286 -0.0000000 0.0714286), wk = 0.0035714 k( 8) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0035714 k( 9) = ( 0.0952381 -0.0000000 0.0952381), wk = 0.0035714 k( 10) = ( 0.1071429 0.0000000 0.1071429), wk = 0.0035714 k( 11) = ( 0.1190476 -0.0000000 0.1190476), wk = 0.0035714 k( 12) = ( 0.1309524 -0.0000000 0.1309524), wk = 0.0035714 k( 13) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0035714 k( 14) = ( 0.1547619 -0.0000000 0.1547619), wk = 0.0035714 k( 15) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0035714 k( 16) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0035714 k( 17) = ( 0.1904762 0.0000000 0.1904762), wk = 0.0035714 k( 18) = ( 0.2023810 0.0000000 0.2023810), wk = 0.0035714 k( 19) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0035714 k( 20) = ( 0.2261905 -0.0000000 0.2261905), wk = 0.0035714 k( 21) = ( 0.2380952 -0.0000000 0.2380952), wk = 0.0035714 k( 22) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0035714 k( 23) = ( 0.2619048 -0.0000000 0.2619048), wk = 0.0035714 k( 24) = ( 0.2738095 -0.0000000 0.2738095), wk = 0.0035714 k( 25) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0035714 k( 26) = ( 0.2976190 -0.0000000 0.2976190), wk = 0.0035714 k( 27) = ( 0.3095238 -0.0000000 0.3095238), wk = 0.0035714 k( 28) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0035714 k( 29) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0035714 k( 30) = ( 0.3452381 -0.0000000 0.3452381), wk = 0.0035714 k( 31) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0035714 k( 32) = ( 0.3690476 -0.0000000 0.3690476), wk = 0.0035714 k( 33) = ( 0.3809524 0.0000000 0.3809524), wk = 0.0035714 k( 34) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0035714 k( 35) = ( 0.4047619 0.0000000 0.4047619), wk = 0.0035714 k( 36) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0035714 k( 37) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0035714 k( 38) = ( 0.4404762 -0.0000000 0.4404762), wk = 0.0035714 k( 39) = ( 0.4523810 0.0000000 0.4523810), wk = 0.0035714 k( 40) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0035714 k( 41) = ( 0.4761905 -0.0000000 0.4761905), wk = 0.0035714 k( 42) = ( 0.4880952 -0.0000000 0.4880952), wk = 0.0035714 k( 43) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 k( 44) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 k( 45) = ( 0.5000000 0.0119048 0.5119048), wk = 0.0035714 k( 46) = ( 0.5000000 0.0238095 0.5238095), wk = 0.0035714 k( 47) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0035714 k( 48) = ( 0.5000000 0.0476190 0.5476190), wk = 0.0035714 k( 49) = ( 0.5000000 0.0595238 0.5595238), wk = 0.0035714 k( 50) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0035714 k( 51) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0035714 k( 52) = ( 0.5000000 0.0952381 0.5952381), wk = 0.0035714 k( 53) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0035714 k( 54) = ( 0.5000000 0.1190476 0.6190476), wk = 0.0035714 k( 55) = ( 0.5000000 0.1309524 0.6309524), wk = 0.0035714 k( 56) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0035714 k( 57) = ( 0.5000000 0.1547619 0.6547619), wk = 0.0035714 k( 58) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0035714 k( 59) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0035714 k( 60) = ( 0.5000000 0.1904762 0.6904762), wk = 0.0035714 k( 61) = ( 0.5000000 0.2023810 0.7023810), wk = 0.0035714 k( 62) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0035714 k( 63) = ( 0.5000000 0.2261905 0.7261905), wk = 0.0035714 k( 64) = ( 0.5000000 0.2380952 0.7380952), wk = 0.0035714 k( 65) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 66) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 67) = ( 0.4916667 0.2583333 0.7500000), wk = 0.0035714 k( 68) = ( 0.4833333 0.2666667 0.7500000), wk = 0.0035714 k( 69) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0035714 k( 70) = ( 0.4666667 0.2833333 0.7500000), wk = 0.0035714 k( 71) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0035714 k( 72) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0035714 k( 73) = ( 0.4416667 0.3083333 0.7500000), wk = 0.0035714 k( 74) = ( 0.4333333 0.3166667 0.7500000), wk = 0.0035714 k( 75) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0035714 k( 76) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0035714 k( 77) = ( 0.4083333 0.3416667 0.7500000), wk = 0.0035714 k( 78) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0035714 k( 79) = ( 0.3916667 0.3583333 0.7500000), wk = 0.0035714 k( 80) = ( 0.3833333 0.3666667 0.7500000), wk = 0.0035714 k( 81) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 82) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 83) = ( 0.3664773 0.3664773 0.7329545), wk = 0.0035714 k( 84) = ( 0.3579545 0.3579545 0.7159091), wk = 0.0035714 k( 85) = ( 0.3494318 0.3494318 0.6988636), wk = 0.0035714 k( 86) = ( 0.3409091 0.3409091 0.6818182), wk = 0.0035714 k( 87) = ( 0.3323864 0.3323864 0.6647727), wk = 0.0035714 k( 88) = ( 0.3238636 0.3238636 0.6477273), wk = 0.0035714 k( 89) = ( 0.3153409 0.3153409 0.6306818), wk = 0.0035714 k( 90) = ( 0.3068182 0.3068182 0.6136364), wk = 0.0035714 k( 91) = ( 0.2982955 0.2982955 0.5965909), wk = 0.0035714 k( 92) = ( 0.2897727 0.2897727 0.5795455), wk = 0.0035714 k( 93) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0035714 k( 94) = ( 0.2727273 0.2727273 0.5454545), wk = 0.0035714 k( 95) = ( 0.2642045 0.2642045 0.5284091), wk = 0.0035714 k( 96) = ( 0.2556818 0.2556818 0.5113636), wk = 0.0035714 k( 97) = ( 0.2471591 0.2471591 0.4943182), wk = 0.0035714 k( 98) = ( 0.2386364 0.2386364 0.4772727), wk = 0.0035714 k( 99) = ( 0.2301136 0.2301136 0.4602273), wk = 0.0035714 k( 100) = ( 0.2215909 0.2215909 0.4431818), wk = 0.0035714 k( 101) = ( 0.2130682 0.2130682 0.4261364), wk = 0.0035714 k( 102) = ( 0.2045454 0.2045454 0.4090909), wk = 0.0035714 k( 103) = ( 0.1960227 0.1960227 0.3920455), wk = 0.0035714 k( 104) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0035714 k( 105) = ( 0.1789773 0.1789773 0.3579545), wk = 0.0035714 k( 106) = ( 0.1704546 0.1704546 0.3409091), wk = 0.0035714 k( 107) = ( 0.1619318 0.1619318 0.3238636), wk = 0.0035714 k( 108) = ( 0.1534091 0.1534091 0.3068182), wk = 0.0035714 k( 109) = ( 0.1448864 0.1448864 0.2897727), wk = 0.0035714 k( 110) = ( 0.1363636 0.1363636 0.2727273), wk = 0.0035714 k( 111) = ( 0.1278409 0.1278409 0.2556818), wk = 0.0035714 k( 112) = ( 0.1193182 0.1193182 0.2386364), wk = 0.0035714 k( 113) = ( 0.1107955 0.1107954 0.2215909), wk = 0.0035714 k( 114) = ( 0.1022727 0.1022727 0.2045455), wk = 0.0035714 k( 115) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0035714 k( 116) = ( 0.0852273 0.0852273 0.1704546), wk = 0.0035714 k( 117) = ( 0.0767045 0.0767045 0.1534091), wk = 0.0035714 k( 118) = ( 0.0681818 0.0681818 0.1363636), wk = 0.0035714 k( 119) = ( 0.0596591 0.0596591 0.1193182), wk = 0.0035714 k( 120) = ( 0.0511364 0.0511364 0.1022727), wk = 0.0035714 k( 121) = ( 0.0426136 0.0426136 0.0852273), wk = 0.0035714 k( 122) = ( 0.0340909 0.0340909 0.0681818), wk = 0.0035714 k( 123) = ( 0.0255682 0.0255682 0.0511364), wk = 0.0035714 k( 124) = ( 0.0170455 0.0170455 0.0340909), wk = 0.0035714 k( 125) = ( 0.0085227 0.0085227 0.0170455), wk = 0.0035714 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 128) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0035714 k( 129) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0035714 k( 130) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0035714 k( 131) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035714 k( 132) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0035714 k( 133) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0035714 k( 134) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0035714 k( 135) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035714 k( 136) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0035714 k( 137) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0035714 k( 138) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0035714 k( 139) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035714 k( 140) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0035714 k( 141) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0035714 k( 142) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0035714 k( 143) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035714 k( 144) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0035714 k( 145) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035714 k( 146) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0035714 k( 147) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035714 k( 148) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0035714 k( 149) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0035714 k( 150) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0035714 k( 151) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035714 k( 152) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0035714 k( 153) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0035714 k( 154) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0035714 k( 155) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035714 k( 156) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0035714 k( 157) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0035714 k( 158) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0035714 k( 159) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035714 k( 160) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0035714 k( 161) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0035714 k( 162) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0035714 k( 163) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 164) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 165) = ( 0.5048077 0.4903846 0.5048077), wk = 0.0035714 k( 166) = ( 0.5096154 0.4807692 0.5096154), wk = 0.0035714 k( 167) = ( 0.5144231 0.4711538 0.5144231), wk = 0.0035714 k( 168) = ( 0.5192308 0.4615385 0.5192308), wk = 0.0035714 k( 169) = ( 0.5240385 0.4519231 0.5240385), wk = 0.0035714 k( 170) = ( 0.5288462 0.4423077 0.5288462), wk = 0.0035714 k( 171) = ( 0.5336538 0.4326923 0.5336538), wk = 0.0035714 k( 172) = ( 0.5384615 0.4230769 0.5384615), wk = 0.0035714 k( 173) = ( 0.5432692 0.4134615 0.5432692), wk = 0.0035714 k( 174) = ( 0.5480769 0.4038461 0.5480769), wk = 0.0035714 k( 175) = ( 0.5528846 0.3942308 0.5528846), wk = 0.0035714 k( 176) = ( 0.5576923 0.3846154 0.5576923), wk = 0.0035714 k( 177) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0035714 k( 178) = ( 0.5673077 0.3653846 0.5673077), wk = 0.0035714 k( 179) = ( 0.5721154 0.3557692 0.5721154), wk = 0.0035714 k( 180) = ( 0.5769231 0.3461538 0.5769231), wk = 0.0035714 k( 181) = ( 0.5817308 0.3365385 0.5817308), wk = 0.0035714 k( 182) = ( 0.5865385 0.3269231 0.5865385), wk = 0.0035714 k( 183) = ( 0.5913462 0.3173077 0.5913462), wk = 0.0035714 k( 184) = ( 0.5961538 0.3076923 0.5961539), wk = 0.0035714 k( 185) = ( 0.6009615 0.2980769 0.6009615), wk = 0.0035714 k( 186) = ( 0.6057692 0.2884615 0.6057692), wk = 0.0035714 k( 187) = ( 0.6105769 0.2788462 0.6105769), wk = 0.0035714 k( 188) = ( 0.6153846 0.2692308 0.6153846), wk = 0.0035714 k( 189) = ( 0.6201923 0.2596154 0.6201923), wk = 0.0035714 k( 190) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 191) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 192) = ( 0.6166667 0.2500000 0.6333333), wk = 0.0035714 k( 193) = ( 0.6083333 0.2500000 0.6416667), wk = 0.0035714 k( 194) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0035714 k( 195) = ( 0.5916667 0.2500000 0.6583333), wk = 0.0035714 k( 196) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0035714 k( 197) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0035714 k( 198) = ( 0.5666667 0.2500000 0.6833333), wk = 0.0035714 k( 199) = ( 0.5583333 0.2500000 0.6916667), wk = 0.0035714 k( 200) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0035714 k( 201) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0035714 k( 202) = ( 0.5333333 0.2500000 0.7166667), wk = 0.0035714 k( 203) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0035714 k( 204) = ( 0.5166667 0.2500000 0.7333333), wk = 0.0035714 k( 205) = ( 0.5083333 0.2500000 0.7416667), wk = 0.0035714 k( 206) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 207) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0035714 k( 208) = ( 0.5000000 0.2583333 0.7416667), wk = 0.0035714 k( 209) = ( 0.5000000 0.2666667 0.7333333), wk = 0.0035714 k( 210) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0035714 k( 211) = ( 0.5000000 0.2833333 0.7166667), wk = 0.0035714 k( 212) = ( 0.5000000 0.2916667 0.7083333), wk = 0.0035714 k( 213) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0035714 k( 214) = ( 0.5000000 0.3083333 0.6916667), wk = 0.0035714 k( 215) = ( 0.5000000 0.3166667 0.6833333), wk = 0.0035714 k( 216) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0035714 k( 217) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0035714 k( 218) = ( 0.5000000 0.3416667 0.6583333), wk = 0.0035714 k( 219) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0035714 k( 220) = ( 0.5000000 0.3583333 0.6416667), wk = 0.0035714 k( 221) = ( 0.5000000 0.3666667 0.6333333), wk = 0.0035714 k( 222) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0035714 k( 223) = ( 0.5000000 0.3833333 0.6166667), wk = 0.0035714 k( 224) = ( 0.5000000 0.3916667 0.6083333), wk = 0.0035714 k( 225) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0035714 k( 226) = ( 0.5000000 0.4083333 0.5916667), wk = 0.0035714 k( 227) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0035714 k( 228) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0035714 k( 229) = ( 0.5000000 0.4333333 0.5666667), wk = 0.0035714 k( 230) = ( 0.5000000 0.4416667 0.5583333), wk = 0.0035714 k( 231) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0035714 k( 232) = ( 0.5000000 0.4583333 0.5416667), wk = 0.0035714 k( 233) = ( 0.5000000 0.4666667 0.5333333), wk = 0.0035714 k( 234) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0035714 k( 235) = ( 0.5000000 0.4833333 0.5166667), wk = 0.0035714 k( 236) = ( 0.5000000 0.4916667 0.5083333), wk = 0.0035714 k( 237) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 238) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035714 k( 239) = ( 0.4951923 0.4951923 0.5096154), wk = 0.0035714 k( 240) = ( 0.4903846 0.4903846 0.5192308), wk = 0.0035714 k( 241) = ( 0.4855769 0.4855769 0.5288462), wk = 0.0035714 k( 242) = ( 0.4807692 0.4807692 0.5384615), wk = 0.0035714 k( 243) = ( 0.4759615 0.4759615 0.5480769), wk = 0.0035714 k( 244) = ( 0.4711538 0.4711538 0.5576923), wk = 0.0035714 k( 245) = ( 0.4663462 0.4663462 0.5673077), wk = 0.0035714 k( 246) = ( 0.4615385 0.4615385 0.5769231), wk = 0.0035714 k( 247) = ( 0.4567308 0.4567308 0.5865385), wk = 0.0035714 k( 248) = ( 0.4519231 0.4519231 0.5961538), wk = 0.0035714 k( 249) = ( 0.4471154 0.4471154 0.6057692), wk = 0.0035714 k( 250) = ( 0.4423077 0.4423077 0.6153846), wk = 0.0035714 k( 251) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0035714 k( 252) = ( 0.4326923 0.4326923 0.6346154), wk = 0.0035714 k( 253) = ( 0.4278846 0.4278846 0.6442308), wk = 0.0035714 k( 254) = ( 0.4230769 0.4230769 0.6538462), wk = 0.0035714 k( 255) = ( 0.4182692 0.4182692 0.6634615), wk = 0.0035714 k( 256) = ( 0.4134615 0.4134615 0.6730769), wk = 0.0035714 k( 257) = ( 0.4086538 0.4086538 0.6826923), wk = 0.0035714 k( 258) = ( 0.4038462 0.4038462 0.6923077), wk = 0.0035714 k( 259) = ( 0.3990385 0.3990385 0.7019231), wk = 0.0035714 k( 260) = ( 0.3942308 0.3942308 0.7115385), wk = 0.0035714 k( 261) = ( 0.3894231 0.3894231 0.7211539), wk = 0.0035714 k( 262) = ( 0.3846154 0.3846154 0.7307692), wk = 0.0035714 k( 263) = ( 0.3798077 0.3798077 0.7403846), wk = 0.0035714 k( 264) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0035714 k( 265) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0035714 k( 266) = ( 0.6166667 0.2333333 0.6166667), wk = 0.0035714 k( 267) = ( 0.6083333 0.2166667 0.6083333), wk = 0.0035714 k( 268) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0035714 k( 269) = ( 0.5916667 0.1833333 0.5916667), wk = 0.0035714 k( 270) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0035714 k( 271) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0035714 k( 272) = ( 0.5666667 0.1333333 0.5666667), wk = 0.0035714 k( 273) = ( 0.5583333 0.1166667 0.5583333), wk = 0.0035714 k( 274) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0035714 k( 275) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0035714 k( 276) = ( 0.5333333 0.0666667 0.5333333), wk = 0.0035714 k( 277) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0035714 k( 278) = ( 0.5166667 0.0333333 0.5166667), wk = 0.0035714 k( 279) = ( 0.5083333 0.0166667 0.5083333), wk = 0.0035714 k( 280) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0035714 Dense grid: 72377 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 256, 24) NL pseudopotentials 0.19 Mb ( 128, 96) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1007) G-vector shells 0.00 Mb ( 414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 256, 96) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.07 Mb ( 96, 2, 24) The potential is recalculated from file : ./CsI.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.9 secs Computing kpt #: 5 total cpu time spent up to now is 5.7 secs Computing kpt #: 6 total cpu time spent up to now is 6.4 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.8 secs Computing kpt #: 9 total cpu time spent up to now is 8.4 secs Computing kpt #: 10 total cpu time spent up to now is 9.2 secs Computing kpt #: 11 total cpu time spent up to now is 10.0 secs Computing kpt #: 12 total cpu time spent up to now is 10.7 secs Computing kpt #: 13 total cpu time spent up to now is 11.5 secs Computing kpt #: 14 total cpu time spent up to now is 12.2 secs Computing kpt #: 15 total cpu time spent up to now is 12.8 secs Computing kpt #: 16 total cpu time spent up to now is 13.5 secs Computing kpt #: 17 total cpu time spent up to now is 14.3 secs Computing kpt #: 18 total cpu time spent up to now is 15.1 secs Computing kpt #: 19 total cpu time spent up to now is 15.9 secs Computing kpt #: 20 total cpu time spent up to now is 16.8 secs Computing kpt #: 21 total cpu time spent up to now is 17.7 secs Computing kpt #: 22 total cpu time spent up to now is 18.6 secs Computing kpt #: 23 total cpu time spent up to now is 19.3 secs Computing kpt #: 24 total cpu time spent up to now is 20.2 secs Computing kpt #: 25 total cpu time spent up to now is 21.0 secs Computing kpt #: 26 total cpu time spent up to now is 21.8 secs Computing kpt #: 27 total cpu time spent up to now is 22.8 secs Computing kpt #: 28 total cpu time spent up to now is 23.6 secs Computing kpt #: 29 total cpu time spent up to now is 24.5 secs Computing kpt #: 30 total cpu time spent up to now is 25.6 secs Computing kpt #: 31 total cpu time spent up to now is 26.7 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 29.2 secs Computing kpt #: 34 total cpu time spent up to now is 30.8 secs Computing kpt #: 35 total cpu time spent up to now is 31.9 secs Computing kpt #: 36 total cpu time spent up to now is 32.7 secs Computing kpt #: 37 total cpu time spent up to now is 33.5 secs Computing kpt #: 38 total cpu time spent up to now is 34.3 secs Computing kpt #: 39 total cpu time spent up to now is 35.0 secs Computing kpt #: 40 total cpu time spent up to now is 35.8 secs Computing kpt #: 41 total cpu time spent up to now is 36.5 secs Computing kpt #: 42 total cpu time spent up to now is 37.3 secs Computing kpt #: 43 total cpu time spent up to now is 37.9 secs Computing kpt #: 44 total cpu time spent up to now is 38.6 secs Computing kpt #: 45 total cpu time spent up to now is 39.4 secs Computing kpt #: 46 total cpu time spent up to now is 40.2 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 41.5 secs Computing kpt #: 49 total cpu time spent up to now is 42.3 secs Computing kpt #: 50 total cpu time spent up to now is 43.1 secs Computing kpt #: 51 total cpu time spent up to now is 43.9 secs Computing kpt #: 52 total cpu time spent up to now is 44.7 secs Computing kpt #: 53 total cpu time spent up to now is 45.5 secs Computing kpt #: 54 total cpu time spent up to now is 46.3 secs Computing kpt #: 55 total cpu time spent up to now is 46.9 secs Computing kpt #: 56 total cpu time spent up to now is 47.6 secs Computing kpt #: 57 total cpu time spent up to now is 48.2 secs Computing kpt #: 58 total cpu time spent up to now is 48.7 secs Computing kpt #: 59 total cpu time spent up to now is 49.2 secs Computing kpt #: 60 total cpu time spent up to now is 49.8 secs Computing kpt #: 61 total cpu time spent up to now is 50.4 secs Computing kpt #: 62 total cpu time spent up to now is 51.0 secs Computing kpt #: 63 total cpu time spent up to now is 51.5 secs Computing kpt #: 64 total cpu time spent up to now is 52.0 secs Computing kpt #: 65 total cpu time spent up to now is 52.7 secs Computing kpt #: 66 total cpu time spent up to now is 53.2 secs Computing kpt #: 67 total cpu time spent up to now is 53.7 secs Computing kpt #: 68 total cpu time spent up to now is 54.3 secs Computing kpt #: 69 total cpu time spent up to now is 54.8 secs Computing kpt #: 70 total cpu time spent up to now is 55.3 secs Computing kpt #: 71 total cpu time spent up to now is 55.8 secs Computing kpt #: 72 total cpu time spent up to now is 56.3 secs Computing kpt #: 73 total cpu time spent up to now is 56.9 secs Computing kpt #: 74 total cpu time spent up to now is 57.5 secs Computing kpt #: 75 total cpu time spent up to now is 58.1 secs Computing kpt #: 76 total cpu time spent up to now is 58.7 secs Computing kpt #: 77 total cpu time spent up to now is 59.3 secs Computing kpt #: 78 total cpu time spent up to now is 59.9 secs Computing kpt #: 79 total cpu time spent up to now is 60.5 secs Computing kpt #: 80 total cpu time spent up to now is 61.2 secs Computing kpt #: 81 total cpu time spent up to now is 61.9 secs Computing kpt #: 82 total cpu time spent up to now is 62.5 secs Computing kpt #: 83 total cpu time spent up to now is 63.1 secs Computing kpt #: 84 total cpu time spent up to now is 63.8 secs Computing kpt #: 85 total cpu time spent up to now is 64.7 secs Computing kpt #: 86 total cpu time spent up to now is 65.5 secs Computing kpt #: 87 total cpu time spent up to now is 66.6 secs Computing kpt #: 88 total cpu time spent up to now is 67.3 secs Computing kpt #: 89 total cpu time spent up to now is 67.9 secs Computing kpt #: 90 total cpu time spent up to now is 68.6 secs Computing kpt #: 91 total cpu time spent up to now is 69.2 secs Computing kpt #: 92 total cpu time spent up to now is 69.8 secs Computing kpt #: 93 total cpu time spent up to now is 70.5 secs Computing kpt #: 94 total cpu time spent up to now is 71.2 secs Computing kpt #: 95 total cpu time spent up to now is 71.9 secs Computing kpt #: 96 total cpu time spent up to now is 72.7 secs Computing kpt #: 97 total cpu time spent up to now is 73.3 secs Computing kpt #: 98 total cpu time spent up to now is 73.9 secs Computing kpt #: 99 total cpu time spent up to now is 74.7 secs Computing kpt #: 100 total cpu time spent up to now is 75.4 secs Computing kpt #: 101 total cpu time spent up to now is 76.2 secs Computing kpt #: 102 total cpu time spent up to now is 77.0 secs Computing kpt #: 103 total cpu time spent up to now is 77.9 secs Computing kpt #: 104 total cpu time spent up to now is 78.8 secs Computing kpt #: 105 total cpu time spent up to now is 79.7 secs Computing kpt #: 106 total cpu time spent up to now is 80.6 secs Computing kpt #: 107 total cpu time spent up to now is 81.5 secs Computing kpt #: 108 total cpu time spent up to now is 82.3 secs Computing kpt #: 109 total cpu time spent up to now is 83.0 secs Computing kpt #: 110 total cpu time spent up to now is 83.8 secs Computing kpt #: 111 total cpu time spent up to now is 84.7 secs Computing kpt #: 112 total cpu time spent up to now is 85.5 secs Computing kpt #: 113 total cpu time spent up to now is 86.3 secs Computing kpt #: 114 total cpu time spent up to now is 87.2 secs Computing kpt #: 115 total cpu time spent up to now is 88.0 secs Computing kpt #: 116 total cpu time spent up to now is 88.9 secs Computing kpt #: 117 total cpu time spent up to now is 89.7 secs Computing kpt #: 118 total cpu time spent up to now is 90.6 secs Computing kpt #: 119 total cpu time spent up to now is 91.3 secs Computing kpt #: 120 total cpu time spent up to now is 92.1 secs Computing kpt #: 121 total cpu time spent up to now is 93.0 secs Computing kpt #: 122 total cpu time spent up to now is 93.6 secs Computing kpt #: 123 total cpu time spent up to now is 94.3 secs Computing kpt #: 124 total cpu time spent up to now is 95.0 secs Computing kpt #: 125 total cpu time spent up to now is 95.8 secs Computing kpt #: 126 total cpu time spent up to now is 96.5 secs Computing kpt #: 127 total cpu time spent up to now is 97.2 secs Computing kpt #: 128 total cpu time spent up to now is 97.9 secs Computing kpt #: 129 total cpu time spent up to now is 98.4 secs Computing kpt #: 130 total cpu time spent up to now is 99.1 secs Computing kpt #: 131 total cpu time spent up to now is 99.7 secs Computing kpt #: 132 total cpu time spent up to now is 100.5 secs Computing kpt #: 133 total cpu time spent up to now is 101.2 secs Computing kpt #: 134 total cpu time spent up to now is 102.0 secs Computing kpt #: 135 total cpu time spent up to now is 102.9 secs Computing kpt #: 136 total cpu time spent up to now is 103.5 secs Computing kpt #: 137 total cpu time spent up to now is 104.3 secs Computing kpt #: 138 total cpu time spent up to now is 105.0 secs Computing kpt #: 139 total cpu time spent up to now is 105.7 secs Computing kpt #: 140 total cpu time 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Computing kpt #: 186 total cpu time spent up to now is 141.0 secs Computing kpt #: 187 total cpu time spent up to now is 141.7 secs Computing kpt #: 188 total cpu time spent up to now is 142.5 secs Computing kpt #: 189 total cpu time spent up to now is 143.3 secs Computing kpt #: 190 total cpu time spent up to now is 143.9 secs Computing kpt #: 191 total cpu time spent up to now is 144.6 secs Computing kpt #: 192 total cpu time spent up to now is 145.3 secs Computing kpt #: 193 total cpu time spent up to now is 146.0 secs Computing kpt #: 194 total cpu time spent up to now is 146.6 secs Computing kpt #: 195 total cpu time spent up to now is 147.3 secs Computing kpt #: 196 total cpu time spent up to now is 147.9 secs Computing kpt #: 197 total cpu time spent up to now is 148.5 secs Computing kpt #: 198 total cpu time spent up to now is 149.1 secs Computing kpt #: 199 total cpu time spent up to now is 149.7 secs Computing kpt #: 200 total cpu time spent up to now is 150.4 secs Computing kpt #: 201 total cpu time spent up to now is 151.0 secs Computing kpt #: 202 total cpu time spent up to now is 151.6 secs Computing kpt #: 203 total cpu time spent up to now is 152.1 secs Computing kpt #: 204 total cpu time spent up to now is 152.7 secs Computing kpt #: 205 total cpu time spent up to now is 153.2 secs Computing kpt #: 206 total cpu time spent up to now is 153.7 secs Computing kpt #: 207 total cpu time spent up to now is 154.3 secs Computing kpt #: 208 total cpu time spent up to now is 154.8 secs Computing kpt #: 209 total cpu time spent up to now is 155.5 secs Computing kpt #: 210 total cpu time spent up to now is 156.0 secs Computing kpt #: 211 total cpu time spent up to now is 156.5 secs Computing kpt #: 212 total cpu time spent up to now is 157.2 secs Computing kpt #: 213 total cpu time spent up to now is 157.7 secs Computing kpt #: 214 total cpu time spent up to now is 158.3 secs Computing kpt #: 215 total cpu time spent up to now is 158.8 secs Computing kpt #: 216 total cpu time spent up to now is 159.4 secs Computing kpt #: 217 total cpu time spent up to now is 159.9 secs Computing kpt #: 218 total cpu time spent up to now is 160.5 secs Computing kpt #: 219 total cpu time spent up to now is 161.0 secs Computing kpt #: 220 total cpu time spent up to now is 161.6 secs Computing kpt #: 221 total cpu time spent up to now is 162.3 secs Computing kpt #: 222 total cpu time spent up to now is 163.0 secs Computing kpt #: 223 total cpu time spent up to now is 163.8 secs Computing kpt #: 224 total cpu time spent up to now is 164.4 secs Computing kpt #: 225 total cpu time spent up to now is 165.1 secs Computing kpt #: 226 total cpu time spent up to now is 165.9 secs Computing kpt #: 227 total cpu time spent up to now is 166.5 secs Computing kpt #: 228 total cpu time spent up to now is 167.1 secs Computing kpt #: 229 total cpu time spent up to now is 167.7 secs Computing kpt #: 230 total cpu time spent up to now is 168.3 secs Computing kpt #: 231 total cpu time spent up to now is 168.9 secs Computing kpt #: 232 total cpu time spent up to now is 169.7 secs Computing kpt #: 233 total cpu time spent up to now is 170.2 secs Computing kpt #: 234 total cpu time spent up to now is 170.8 secs Computing kpt #: 235 total cpu time spent up to now is 171.3 secs Computing kpt #: 236 total cpu time spent up to now is 171.9 secs Computing kpt #: 237 total cpu time spent up to now is 172.5 secs Computing kpt #: 238 total cpu time spent up to now is 173.1 secs Computing kpt #: 239 total cpu time spent up to now is 173.6 secs Computing kpt #: 240 total cpu time spent up to now is 174.2 secs Computing kpt #: 241 total cpu time spent up to now is 174.8 secs Computing kpt #: 242 total cpu time spent up to now is 175.4 secs Computing kpt #: 243 total cpu time spent up to now is 176.0 secs Computing kpt #: 244 total cpu time spent up to now is 176.6 secs Computing kpt #: 245 total cpu time spent up to now is 177.2 secs Computing kpt #: 246 total cpu time spent up to now is 177.9 secs Computing kpt #: 247 total cpu time spent up to now is 178.5 secs Computing kpt #: 248 total cpu time spent up to now is 179.2 secs Computing kpt #: 249 total cpu time spent up to now is 179.8 secs Computing kpt #: 250 total cpu time spent up to now is 180.5 secs Computing kpt #: 251 total cpu time spent up to now is 181.3 secs Computing kpt #: 252 total cpu time spent up to now is 182.0 secs Computing kpt #: 253 total cpu time spent up to now is 182.6 secs Computing kpt #: 254 total cpu time spent up to now is 183.4 secs Computing kpt #: 255 total cpu time spent up to now is 184.2 secs Computing kpt #: 256 total cpu time spent up to now is 185.0 secs Computing kpt #: 257 total cpu time spent up to now is 185.8 secs Computing kpt #: 258 total cpu time spent up to now is 186.5 secs Computing kpt #: 259 total cpu time spent up to now is 187.4 secs Computing kpt #: 260 total cpu time spent up to now is 188.2 secs Computing kpt #: 261 total cpu time spent up to now is 188.9 secs Computing kpt #: 262 total cpu time spent up to now is 189.6 secs Computing kpt #: 263 total cpu time spent up to now is 190.4 secs Computing kpt #: 264 total cpu time spent up to now is 191.2 secs Computing kpt #: 265 total cpu time spent up to now is 191.9 secs Computing kpt #: 266 total cpu time spent up to now is 192.8 secs Computing kpt #: 267 total cpu time spent up to now is 193.4 secs Computing kpt #: 268 total cpu time spent up to now is 194.1 secs Computing kpt #: 269 total cpu time spent up to now is 194.9 secs Computing kpt #: 270 total cpu time spent up to now is 196.0 secs Computing kpt #: 271 total cpu time spent up to now is 197.0 secs Computing kpt #: 272 total cpu time spent up to now is 197.7 secs Computing kpt #: 273 total cpu time spent up to now is 198.5 secs Computing kpt #: 274 total cpu time spent up to now is 199.2 secs Computing kpt #: 275 total cpu time spent up to now is 200.2 secs Computing kpt #: 276 total cpu time spent up to now is 201.0 secs Computing kpt #: 277 total cpu time spent up to now is 201.7 secs Computing kpt #: 278 total cpu time spent up to now is 202.4 secs Computing kpt #: 279 total cpu time spent up to now is 203.1 secs Computing kpt #: 280 total cpu time spent up to now is 203.8 secs ethr = 6.25E-08, avg # of iterations = 25.7 total cpu time spent up to now is 203.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5247 -8.5247 -5.6153 -5.6153 -4.1587 -4.1587 -4.1587 -4.1587 0.9994 0.9994 2.0117 2.0117 2.0118 2.0118 5.8330 5.8330 7.2108 7.2108 7.2108 7.2108 7.2515 7.2515 k = 0.0119-0.0069 0.0097 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5249 -8.5249 -5.6153 -5.6153 -4.1589 -4.1589 -4.1585 -4.1585 0.9984 0.9984 2.0090 2.0090 2.0115 2.0115 5.8374 5.8374 7.2097 7.2097 7.2139 7.2139 7.2529 7.2529 k = 0.0238-0.0137 0.0194 ( 9169 PWs) bands (ev): -16.8754 -16.8754 -8.5253 -8.5253 -5.6151 -5.6151 -4.1594 -4.1594 -4.1579 -4.1579 0.9955 0.9955 2.0010 2.0010 2.0108 2.0108 5.8502 5.8502 7.2045 7.2045 7.2232 7.2232 7.2588 7.2588 k = 0.0357-0.0206 0.0292 ( 9137 PWs) bands (ev): -16.8753 -16.8753 -8.5259 -8.5259 -5.6149 -5.6149 -4.1601 -4.1601 -4.1569 -4.1569 0.9906 0.9906 1.9879 1.9879 2.0096 2.0096 5.8712 5.8712 7.1928 7.1928 7.2388 7.2388 7.2720 7.2720 k = 0.0476-0.0275 0.0389 ( 9117 PWs) bands (ev): -16.8751 -16.8751 -8.5268 -8.5268 -5.6145 -5.6145 -4.1612 -4.1612 -4.1556 -4.1556 0.9839 0.9839 1.9704 1.9704 2.0079 2.0079 5.8997 5.8997 7.1745 7.1745 7.2604 7.2604 7.2928 7.2928 k = 0.0595-0.0344 0.0486 ( 9109 PWs) bands (ev): -16.8748 -16.8748 -8.5279 -8.5279 -5.6141 -5.6141 -4.1626 -4.1626 -4.1541 -4.1541 0.9753 0.9753 1.9491 1.9491 2.0058 2.0058 5.9349 5.9349 7.1504 7.1504 7.2882 7.2882 7.3208 7.3208 k = 0.0714-0.0412 0.0583 ( 9097 PWs) bands (ev): -16.8745 -16.8745 -8.5291 -8.5291 -5.6137 -5.6137 -4.1643 -4.1643 -4.1523 -4.1523 0.9650 0.9650 1.9246 1.9246 2.0033 2.0033 5.9758 5.9758 7.1214 7.1214 7.3220 7.3220 7.3554 7.3554 k = 0.0833-0.0481 0.0680 ( 9105 PWs) bands (ev): -16.8741 -16.8741 -8.5306 -8.5306 -5.6133 -5.6133 -4.1662 -4.1662 -4.1505 -4.1505 0.9531 0.9531 1.8980 1.8980 2.0005 2.0005 6.0217 6.0217 7.0882 7.0882 7.3617 7.3617 7.3963 7.3963 k = 0.0952-0.0550 0.0778 ( 9089 PWs) bands (ev): -16.8737 -16.8737 -8.5321 -8.5321 -5.6130 -5.6130 -4.1684 -4.1684 -4.1487 -4.1487 0.9399 0.9399 1.8699 1.8699 1.9974 1.9974 6.0714 6.0714 7.0514 7.0514 7.4072 7.4072 7.4435 7.4435 k = 0.1071-0.0619 0.0875 ( 9089 PWs) bands (ev): -16.8732 -16.8732 -8.5337 -8.5337 -5.6128 -5.6128 -4.1709 -4.1709 -4.1470 -4.1470 0.9254 0.9254 1.8411 1.8411 1.9941 1.9941 6.1242 6.1242 7.0117 7.0117 7.4585 7.4585 7.4966 7.4966 k = 0.1190-0.0687 0.0972 ( 9089 PWs) bands (ev): -16.8727 -16.8727 -8.5353 -8.5353 -5.6127 -5.6127 -4.1736 -4.1736 -4.1456 -4.1456 0.9101 0.9101 1.8123 1.8123 1.9906 1.9906 6.1792 6.1792 6.9696 6.9696 7.5153 7.5153 7.5556 7.5556 k = 0.1310-0.0756 0.1069 ( 9097 PWs) bands (ev): -16.8721 -16.8721 -8.5369 -8.5369 -5.6128 -5.6128 -4.1766 -4.1766 -4.1447 -4.1447 0.8942 0.8942 1.7842 1.7842 1.9869 1.9869 6.2359 6.2359 6.9256 6.9256 7.5776 7.5776 7.6201 7.6201 k = 0.1429-0.0825 0.1166 ( 9089 PWs) bands (ev): -16.8715 -16.8715 -8.5384 -8.5384 -5.6132 -5.6132 -4.1798 -4.1798 -4.1443 -4.1443 0.8781 0.8781 1.7572 1.7572 1.9832 1.9832 6.2936 6.2936 6.8802 6.8802 7.6452 7.6452 7.6901 7.6901 k = 0.1548-0.0894 0.1264 ( 9081 PWs) bands (ev): -16.8709 -16.8709 -8.5398 -8.5398 -5.6138 -5.6138 -4.1831 -4.1831 -4.1446 -4.1446 0.8622 0.8622 1.7317 1.7317 1.9795 1.9795 6.3521 6.3521 6.8337 6.8337 7.7180 7.7180 7.7653 7.7653 k = 0.1667-0.0962 0.1361 ( 9077 PWs) bands (ev): -16.8702 -16.8702 -8.5411 -8.5411 -5.6147 -5.6147 -4.1867 -4.1867 -4.1457 -4.1457 0.8470 0.8470 1.7080 1.7080 1.9758 1.9758 6.4111 6.4111 6.7867 6.7867 7.7956 7.7956 7.8453 7.8453 k = 0.1786-0.1031 0.1458 ( 9085 PWs) bands (ev): -16.8695 -16.8695 -8.5421 -8.5421 -5.6160 -5.6160 -4.1904 -4.1904 -4.1477 -4.1477 0.8328 0.8328 1.6863 1.6863 1.9723 1.9723 6.4704 6.4704 6.7395 6.7395 7.8781 7.8781 7.9291 7.9291 k = 0.1905-0.1100 0.1555 ( 9081 PWs) bands (ev): -16.8688 -16.8688 -8.5430 -8.5430 -5.6176 -5.6176 -4.1942 -4.1942 -4.1508 -4.1508 0.8200 0.8200 1.6667 1.6667 1.9688 1.9688 6.5299 6.5299 6.6923 6.6923 7.9651 7.9651 8.0051 8.0051 k = 0.2024-0.1168 0.1652 ( 9077 PWs) bands (ev): -16.8681 -16.8681 -8.5436 -8.5436 -5.6196 -5.6196 -4.1982 -4.1982 -4.1550 -4.1550 0.8091 0.8091 1.6493 1.6493 1.9655 1.9655 6.5896 6.5896 6.6454 6.6454 8.0397 8.0397 8.0564 8.0564 k = 0.2143-0.1237 0.1750 ( 9085 PWs) bands (ev): -16.8673 -16.8673 -8.5438 -8.5438 -5.6220 -5.6220 -4.2023 -4.2023 -4.1604 -4.1604 0.8004 0.8004 1.6342 1.6342 1.9625 1.9625 6.5991 6.5991 6.6496 6.6496 8.0676 8.0676 8.1518 8.1518 k = 0.2262-0.1306 0.1847 ( 9085 PWs) bands (ev): -16.8665 -16.8665 -8.5438 -8.5438 -5.6248 -5.6248 -4.2064 -4.2064 -4.1670 -4.1670 0.7941 0.7941 1.6212 1.6212 1.9596 1.9596 6.5537 6.5537 6.7097 6.7097 8.0957 8.0957 8.2509 8.2509 k = 0.2381-0.1375 0.1944 ( 9077 PWs) bands (ev): -16.8658 -16.8658 -8.5435 -8.5435 -5.6281 -5.6281 -4.2106 -4.2106 -4.1747 -4.1747 0.7904 0.7904 1.6105 1.6105 1.9571 1.9571 6.5092 6.5092 6.7701 6.7701 8.1245 8.1245 8.3536 8.3536 k = 0.2500-0.1443 0.2041 ( 9069 PWs) bands (ev): -16.8650 -16.8650 -8.5428 -8.5428 -5.6317 -5.6317 -4.2148 -4.2148 -4.1837 -4.1837 0.7894 0.7894 1.6018 1.6018 1.9547 1.9547 6.4659 6.4659 6.8308 6.8308 8.1538 8.1538 8.4593 8.4593 k = 0.2619-0.1512 0.2138 ( 9073 PWs) bands (ev): -16.8642 -16.8642 -8.5418 -8.5418 -5.6358 -5.6358 -4.2190 -4.2190 -4.1938 -4.1938 0.7911 0.7911 1.5953 1.5953 1.9527 1.9527 6.4239 6.4239 6.8918 6.8918 8.1838 8.1838 8.5678 8.5678 k = 0.2738-0.1581 0.2236 ( 9072 PWs) bands (ev): -16.8635 -16.8635 -8.5405 -8.5405 -5.6402 -5.6402 -4.2232 -4.2232 -4.2049 -4.2049 0.7955 0.7955 1.5909 1.5909 1.9510 1.9510 6.3833 6.3833 6.9531 6.9531 8.2141 8.2141 8.6785 8.6785 k = 0.2857-0.1650 0.2333 ( 9072 PWs) bands (ev): -16.8628 -16.8628 -8.5388 -8.5388 -5.6449 -5.6449 -4.2274 -4.2274 -4.2169 -4.2169 0.8024 0.8024 1.5884 1.5884 1.9496 1.9496 6.3443 6.3443 7.0146 7.0146 8.2447 8.2447 8.7909 8.7910 k = 0.2976-0.1718 0.2430 ( 9084 PWs) bands (ev): -16.8620 -16.8620 -8.5369 -8.5369 -5.6500 -5.6500 -4.2315 -4.2315 -4.2297 -4.2297 0.8116 0.8116 1.5880 1.5880 1.9484 1.9484 6.3070 6.3070 7.0763 7.0763 8.2754 8.2754 8.9044 8.9044 k = 0.3095-0.1787 0.2527 ( 9068 PWs) bands (ev): -16.8613 -16.8613 -8.5347 -8.5347 -5.6553 -5.6553 -4.2431 -4.2431 -4.2355 -4.2355 0.8227 0.8227 1.5895 1.5895 1.9475 1.9475 6.2714 6.2714 7.1381 7.1381 8.3061 8.3061 9.0182 9.0182 k = 0.3214-0.1856 0.2624 ( 9072 PWs) bands (ev): -16.8606 -16.8606 -8.5323 -8.5323 -5.6608 -5.6608 -4.2569 -4.2569 -4.2393 -4.2393 0.8355 0.8355 1.5928 1.5928 1.9468 1.9468 6.2376 6.2376 7.1998 7.1998 8.3365 8.3365 9.1313 9.1313 k = 0.3333-0.1925 0.2722 ( 9068 PWs) bands (ev): -16.8600 -16.8600 -8.5296 -8.5296 -5.6666 -5.6666 -4.2710 -4.2710 -4.2431 -4.2431 0.8495 0.8495 1.5979 1.5979 1.9464 1.9464 6.2058 6.2058 7.2613 7.2613 8.3665 8.3665 9.2426 9.2427 k = 0.3452-0.1993 0.2819 ( 9060 PWs) bands (ev): -16.8593 -16.8593 -8.5269 -8.5269 -5.6723 -5.6723 -4.2852 -4.2852 -4.2467 -4.2467 0.8644 0.8644 1.6047 1.6047 1.9462 1.9462 6.1759 6.1759 7.3223 7.3223 8.3958 8.3958 9.3510 9.3510 k = 0.3571-0.2062 0.2916 ( 9032 PWs) bands (ev): -16.8588 -16.8588 -8.5240 -8.5240 -5.6782 -5.6782 -4.2992 -4.2992 -4.2501 -4.2501 0.8797 0.8797 1.6130 1.6130 1.9462 1.9462 6.1480 6.1480 7.3825 7.3825 8.4243 8.4243 9.4549 9.4549 k = 0.3690-0.2131 0.3013 ( 9040 PWs) bands (ev): -16.8582 -16.8582 -8.5210 -8.5210 -5.6839 -5.6839 -4.3130 -4.3130 -4.2533 -4.2533 0.8951 0.8951 1.6226 1.6226 1.9463 1.9463 6.1222 6.1222 7.4416 7.4416 8.4517 8.4517 9.5526 9.5526 k = 0.3810-0.2199 0.3110 ( 9040 PWs) bands (ev): -16.8577 -16.8577 -8.5181 -8.5181 -5.6896 -5.6896 -4.3261 -4.3261 -4.2563 -4.2563 0.9101 0.9101 1.6333 1.6333 1.9465 1.9465 6.0986 6.0986 7.4990 7.4990 8.4777 8.4777 9.6420 9.6420 k = 0.3929-0.2268 0.3208 ( 9048 PWs) bands (ev): -16.8572 -16.8572 -8.5153 -8.5153 -5.6950 -5.6950 -4.3387 -4.3387 -4.2591 -4.2591 0.9244 0.9244 1.6447 1.6447 1.9468 1.9468 6.0771 6.0771 7.5544 7.5544 8.5022 8.5022 9.7107 9.7107 k = 0.4048-0.2337 0.3305 ( 9056 PWs) bands (ev): -16.8568 -16.8568 -8.5125 -8.5125 -5.7002 -5.7002 -4.3503 -4.3503 -4.2616 -4.2616 0.9378 0.9378 1.6566 1.6566 1.9472 1.9472 6.0577 6.0577 7.6070 7.6070 8.5249 8.5249 9.6290 9.6290 k = 0.4167-0.2406 0.3402 ( 9056 PWs) bands (ev): -16.8564 -16.8564 -8.5099 -8.5099 -5.7049 -5.7049 -4.3610 -4.3610 -4.2639 -4.2639 0.9500 0.9500 1.6684 1.6684 1.9476 1.9476 6.0406 6.0406 7.6562 7.6562 8.5455 8.5455 9.5323 9.5323 k = 0.4286-0.2474 0.3499 ( 9040 PWs) bands (ev): -16.8561 -16.8561 -8.5076 -8.5076 -5.7093 -5.7093 -4.3705 -4.3705 -4.2659 -4.2659 0.9608 0.9608 1.6799 1.6799 1.9480 1.9480 6.0257 6.0257 7.7013 7.7013 8.5639 8.5639 9.4467 9.4467 k = 0.4405-0.2543 0.3596 ( 9036 PWs) bands (ev): -16.8558 -16.8558 -8.5055 -8.5055 -5.7131 -5.7131 -4.3787 -4.3787 -4.2676 -4.2676 0.9701 0.9701 1.6905 1.6905 1.9484 1.9484 6.0131 6.0131 7.7413 7.7413 8.5799 8.5799 9.3735 9.3735 k = 0.4524-0.2612 0.3694 ( 9024 PWs) bands (ev): -16.8555 -16.8555 -8.5037 -8.5037 -5.7163 -5.7163 -4.3856 -4.3856 -4.2690 -4.2690 0.9778 0.9778 1.6998 1.6998 1.9488 1.9488 6.0027 6.0027 7.7756 7.7756 8.5933 8.5933 9.3132 9.3132 k = 0.4643-0.2681 0.3791 ( 9024 PWs) bands (ev): -16.8553 -16.8553 -8.5023 -8.5023 -5.7188 -5.7188 -4.3910 -4.3910 -4.2701 -4.2701 0.9838 0.9838 1.7075 1.7075 1.9491 1.9491 5.9947 5.9947 7.8032 7.8032 8.6038 8.6038 9.2661 9.2661 k = 0.4762-0.2749 0.3888 ( 9016 PWs) bands (ev): -16.8552 -16.8552 -8.5013 -8.5013 -5.7207 -5.7207 -4.3950 -4.3950 -4.2709 -4.2709 0.9881 0.9881 1.7133 1.7133 1.9493 1.9493 5.9889 5.9889 7.8236 7.8236 8.6114 8.6114 9.2324 9.2324 k = 0.4881-0.2818 0.3985 ( 9016 PWs) bands (ev): -16.8551 -16.8551 -8.5007 -8.5007 -5.7218 -5.7218 -4.3973 -4.3973 -4.2713 -4.2713 0.9907 0.9907 1.7168 1.7168 1.9494 1.9494 5.9854 5.9854 7.8360 7.8360 8.6161 8.6161 9.2121 9.2121 k = 0.5000-0.2887 0.4082 ( 9024 PWs) bands (ev): -16.8551 -16.8551 -8.5004 -8.5004 -5.7222 -5.7222 -4.3981 -4.3981 -4.2715 -4.2715 0.9916 0.9916 1.7181 1.7181 1.9495 1.9495 5.9843 5.9843 7.8402 7.8402 8.6176 8.6176 9.2053 9.2053 k = 0.5000-0.2887 0.4082 ( 9024 PWs) bands (ev): -16.8551 -16.8551 -8.5004 -8.5004 -5.7222 -5.7222 -4.3981 -4.3981 -4.2715 -4.2715 0.9916 0.9916 1.7181 1.7181 1.9495 1.9495 5.9843 5.9843 7.8402 7.8402 8.6176 8.6176 9.2053 9.2053 k = 0.5000-0.2749 0.4180 ( 9018 PWs) bands (ev): -16.8551 -16.8551 -8.5006 -8.5006 -5.7220 -5.7220 -4.3979 -4.3979 -4.2712 -4.2712 0.9907 0.9907 1.7176 1.7176 1.9478 1.9478 5.9877 5.9877 7.8449 7.8449 8.6214 8.6214 9.2033 9.2033 k = 0.5000-0.2612 0.4277 ( 9022 PWs) bands (ev): -16.8551 -16.8551 -8.5011 -8.5011 -5.7214 -5.7214 -4.3971 -4.3971 -4.2705 -4.2705 0.9882 0.9882 1.7164 1.7164 1.9427 1.9427 5.9978 5.9978 7.8587 7.8587 8.6330 8.6330 9.1972 9.1972 k = 0.5000-0.2474 0.4374 ( 9022 PWs) bands (ev): -16.8551 -16.8551 -8.5019 -8.5019 -5.7205 -5.7205 -4.3959 -4.3959 -4.2692 -4.2692 0.9841 0.9841 1.7144 1.7144 1.9345 1.9345 6.0147 6.0147 7.8811 7.8811 8.6528 8.6528 9.1871 9.1871 k = 0.5000-0.2337 0.4471 ( 9028 PWs) bands (ev): -16.8551 -16.8551 -8.5031 -8.5031 -5.7192 -5.7192 -4.3942 -4.3942 -4.2674 -4.2674 0.9783 0.9783 1.7117 1.7117 1.9235 1.9235 6.0383 6.0383 7.9111 7.9111 8.6814 8.6814 9.1732 9.1732 k = 0.5000-0.2199 0.4568 ( 9030 PWs) bands (ev): -16.8551 -16.8551 -8.5045 -8.5045 -5.7176 -5.7176 -4.3922 -4.3922 -4.2650 -4.2650 0.9710 0.9710 1.7081 1.7081 1.9101 1.9101 6.0685 6.0685 7.9472 7.9472 8.7194 8.7195 9.1554 9.1554 k = 0.5000-0.2062 0.4666 ( 9046 PWs) bands (ev): -16.8550 -16.8550 -8.5061 -8.5061 -5.7157 -5.7157 -4.3900 -4.3900 -4.2621 -4.2621 0.9622 0.9622 1.7039 1.7039 1.8949 1.8949 6.1052 6.1052 7.9880 7.9880 8.7679 8.7679 9.1330 9.1330 k = 0.5000-0.1925 0.4763 ( 9042 PWs) bands (ev): -16.8550 -16.8550 -8.5080 -8.5080 -5.7136 -5.7136 -4.3876 -4.3876 -4.2586 -4.2586 0.9520 0.9520 1.6991 1.6991 1.8784 1.8784 6.1483 6.1483 8.0317 8.0317 8.8272 8.8272 9.0927 9.0927 k = 0.5000-0.1787 0.4860 ( 9054 PWs) bands (ev): -16.8550 -16.8550 -8.5100 -8.5100 -5.7113 -5.7113 -4.3852 -4.3852 -4.2547 -4.2547 0.9405 0.9405 1.6936 1.6936 1.8613 1.8613 6.1975 6.1975 8.0768 8.0768 8.8959 8.8959 8.9847 8.9847 k = 0.5000-0.1650 0.4957 ( 9058 PWs) bands (ev): -16.8550 -16.8550 -8.5121 -8.5121 -5.7089 -5.7089 -4.3828 -4.3828 -4.2502 -4.2502 0.9280 0.9280 1.6875 1.6875 1.8441 1.8441 6.2529 6.2529 8.1220 8.1220 8.8539 8.8539 8.9720 8.9720 k = 0.5000-0.1512 0.5055 ( 9044 PWs) bands (ev): -16.8549 -16.8549 -8.5143 -8.5143 -5.7064 -5.7064 -4.3805 -4.3805 -4.2454 -4.2454 0.9146 0.9146 1.6810 1.6810 1.8273 1.8273 6.3142 6.3142 8.1663 8.1663 8.7239 8.7239 9.0014 9.0014 k = 0.5000-0.1375 0.5152 ( 9040 PWs) bands (ev): -16.8549 -16.8549 -8.5165 -8.5165 -5.7039 -5.7039 -4.3784 -4.3784 -4.2402 -4.2402 0.9006 0.9006 1.6741 1.6741 1.8114 1.8114 6.3812 6.3812 8.2092 8.2092 8.5922 8.5922 8.9807 8.9807 k = 0.5000-0.1237 0.5249 ( 9036 PWs) bands (ev): -16.8549 -16.8549 -8.5187 -8.5187 -5.7014 -5.7014 -4.3765 -4.3765 -4.2349 -4.2349 0.8864 0.8864 1.6670 1.6670 1.7967 1.7967 6.4538 6.4538 8.2504 8.2504 8.4604 8.4604 8.9496 8.9496 k = 0.5000-0.1100 0.5346 ( 9044 PWs) bands (ev): -16.8549 -16.8549 -8.5208 -8.5208 -5.6991 -5.6991 -4.3748 -4.3748 -4.2295 -4.2295 0.8723 0.8723 1.6598 1.6598 1.7836 1.7836 6.5317 6.5317 8.2853 8.2853 8.3338 8.3338 8.9152 8.9152 k = 0.5000-0.0962 0.5443 ( 9042 PWs) bands (ev): -16.8548 -16.8548 -8.5228 -8.5228 -5.6969 -5.6969 -4.3734 -4.3734 -4.2243 -4.2243 0.8586 0.8586 1.6527 1.6527 1.7721 1.7721 6.6147 6.6147 8.1931 8.1931 8.3337 8.3337 8.8793 8.8793 k = 0.5000-0.0825 0.5541 ( 9046 PWs) bands (ev): -16.8548 -16.8548 -8.5246 -8.5246 -5.6949 -5.6949 -4.3722 -4.3722 -4.2193 -4.2193 0.8458 0.8458 1.6459 1.6459 1.7623 1.7623 6.7027 6.7027 8.0638 8.0638 8.3711 8.3711 8.8424 8.8424 k = 0.5000-0.0687 0.5638 ( 9050 PWs) bands (ev): -16.8548 -16.8548 -8.5262 -8.5262 -5.6931 -5.6931 -4.3712 -4.3712 -4.2148 -4.2148 0.8342 0.8342 1.6398 1.6398 1.7542 1.7542 6.7955 6.7955 7.9352 7.9352 8.4086 8.4086 8.8050 8.8050 k = 0.5000-0.0550 0.5735 ( 9042 PWs) bands (ev): -16.8548 -16.8548 -8.5275 -8.5275 -5.6916 -5.6916 -4.3704 -4.3704 -4.2109 -4.2109 0.8242 0.8242 1.6344 1.6344 1.7477 1.7477 6.8926 6.8926 7.8083 7.8083 8.4457 8.4457 8.7675 8.7675 k = 0.5000-0.0412 0.5832 ( 9034 PWs) bands (ev): -16.8548 -16.8548 -8.5286 -8.5286 -5.6904 -5.6904 -4.3698 -4.3698 -4.2077 -4.2077 0.8160 0.8160 1.6301 1.6301 1.7427 1.7427 6.9940 6.9940 7.6837 7.6837 8.4821 8.4821 8.7305 8.7305 k = 0.5000-0.0275 0.5929 ( 9028 PWs) bands (ev): -16.8548 -16.8548 -8.5294 -8.5294 -5.6895 -5.6895 -4.3693 -4.3693 -4.2054 -4.2054 0.8100 0.8100 1.6269 1.6269 1.7392 1.7392 7.0992 7.0992 7.5619 7.5619 8.5170 8.5170 8.6949 8.6949 k = 0.5000-0.0137 0.6027 ( 9028 PWs) bands (ev): -16.8548 -16.8548 -8.5299 -8.5299 -5.6890 -5.6890 -4.3691 -4.3691 -4.2039 -4.2039 0.8063 0.8063 1.6249 1.6249 1.7371 1.7371 7.2070 7.2070 7.4441 7.4441 8.5474 8.5474 8.6641 8.6641 k = 0.5000 0.0000 0.6124 ( 9076 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3690 -4.3690 -4.2034 -4.2034 0.8051 0.8051 1.6242 1.6242 1.7365 1.7365 7.2946 7.2946 7.3531 7.3531 8.5621 8.5621 8.6492 8.6492 k = 0.5000 0.0000 0.6124 ( 9076 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3690 -4.3690 -4.2034 -4.2034 0.8051 0.8051 1.6242 1.6242 1.7365 1.7365 7.2946 7.2946 7.3531 7.3531 8.5621 8.5621 8.6492 8.6492 k = 0.4917 0.0144 0.6124 ( 9027 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3688 -4.3688 -4.2036 -4.2036 0.8054 0.8054 1.6241 1.6241 1.7365 1.7365 7.2401 7.2401 7.4106 7.4106 8.5565 8.5565 8.6574 8.6574 k = 0.4833 0.0289 0.6124 ( 9019 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6886 -5.6886 -4.3681 -4.3681 -4.2041 -4.2041 0.8061 0.8061 1.6236 1.6236 1.7364 1.7364 7.1679 7.1679 7.4919 7.4919 8.5471 8.5471 8.6745 8.6745 k = 0.4750 0.0433 0.6124 ( 9017 PWs) bands (ev): -16.8548 -16.8548 -8.5302 -8.5302 -5.6884 -5.6884 -4.3669 -4.3669 -4.2049 -4.2049 0.8073 0.8073 1.6231 1.6231 1.7360 1.7360 7.0985 7.0985 7.5767 7.5767 8.5403 8.5403 8.6940 8.6940 k = 0.4667 0.0577 0.6124 ( 9019 PWs) bands (ev): -16.8549 -16.8549 -8.5302 -8.5302 -5.6881 -5.6881 -4.3654 -4.3654 -4.2061 -4.2061 0.8090 0.8090 1.6226 1.6226 1.7352 1.7352 7.0332 7.0332 7.6636 7.6636 8.5383 8.5383 8.7135 8.7135 k = 0.4583 0.0722 0.6124 ( 9023 PWs) bands (ev): -16.8549 -16.8549 -8.5303 -8.5303 -5.6877 -5.6877 -4.3635 -4.3635 -4.2075 -4.2075 0.8110 0.8110 1.6222 1.6222 1.7341 1.7341 6.9726 6.9726 7.7519 7.7519 8.5418 8.5418 8.7323 8.7323 k = 0.4500 0.0866 0.6124 ( 9029 PWs) bands (ev): -16.8549 -16.8549 -8.5304 -8.5304 -5.6873 -5.6873 -4.3614 -4.3614 -4.2092 -4.2092 0.8132 0.8132 1.6219 1.6219 1.7325 1.7325 6.9171 6.9171 7.8410 7.8410 8.5508 8.5508 8.7502 8.7502 k = 0.4417 0.1010 0.6124 ( 9026 PWs) bands (ev): -16.8550 -16.8550 -8.5305 -8.5305 -5.6869 -5.6869 -4.3591 -4.3591 -4.2110 -4.2110 0.8156 0.8156 1.6219 1.6219 1.7305 1.7305 6.8668 6.8668 7.9302 7.9302 8.5647 8.5647 8.7673 8.7673 k = 0.4333 0.1155 0.6124 ( 9034 PWs) bands (ev): -16.8550 -16.8550 -8.5306 -8.5306 -5.6865 -5.6865 -4.3567 -4.3567 -4.2130 -4.2130 0.8181 0.8181 1.6220 1.6220 1.7283 1.7283 6.8220 6.8220 8.0186 8.0186 8.5828 8.5828 8.7839 8.7839 k = 0.4250 0.1299 0.6124 ( 9037 PWs) bands (ev): -16.8551 -16.8551 -8.5306 -8.5306 -5.6861 -5.6861 -4.3544 -4.3544 -4.2150 -4.2150 0.8205 0.8205 1.6224 1.6224 1.7258 1.7258 6.7828 6.7828 8.1050 8.1050 8.6040 8.6040 8.8006 8.8006 k = 0.4167 0.1443 0.6124 ( 9041 PWs) bands (ev): -16.8551 -16.8551 -8.5307 -8.5307 -5.6857 -5.6857 -4.3521 -4.3521 -4.2169 -4.2169 0.8227 0.8227 1.6229 1.6229 1.7234 1.7234 6.7494 6.7494 8.1878 8.1878 8.6266 8.6266 8.8179 8.8179 k = 0.4083 0.1588 0.6124 ( 9042 PWs) bands (ev): -16.8551 -16.8551 -8.5308 -8.5308 -5.6854 -5.6854 -4.3500 -4.3500 -4.2187 -4.2187 0.8248 0.8248 1.6234 1.6234 1.7211 1.7211 6.7219 6.7219 8.2647 8.2647 8.6487 8.6487 8.8363 8.8363 k = 0.4000 0.1732 0.6124 ( 9042 PWs) bands (ev): -16.8552 -16.8552 -8.5308 -8.5308 -5.6852 -5.6852 -4.3482 -4.3482 -4.2202 -4.2202 0.8264 0.8264 1.6240 1.6240 1.7190 1.7190 6.7005 6.7005 8.3323 8.3323 8.6681 8.6681 8.8557 8.8557 k = 0.3917 0.1876 0.6124 ( 9048 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6850 -5.6850 -4.3469 -4.3469 -4.2213 -4.2213 0.8277 0.8277 1.6245 1.6245 1.7174 1.7174 6.6851 6.6851 8.3863 8.3863 8.6828 8.6828 8.8744 8.8744 k = 0.3833 0.2021 0.6124 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6849 -5.6849 -4.3461 -4.3461 -4.2221 -4.2221 0.8284 0.8284 1.6248 1.6248 1.7164 1.7164 6.6758 6.6758 8.4218 8.4218 8.6918 8.6918 8.8888 8.8888 k = 0.3750 0.2165 0.6124 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.3750 0.2165 0.6124 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.3665 0.2116 0.5985 ( 9052 PWs) bands (ev): -16.8553 -16.8553 -8.5342 -8.5342 -5.6804 -5.6804 -4.3392 -4.3392 -4.2164 -4.2164 0.8099 0.8099 1.6049 1.6049 1.7069 1.7069 6.7611 6.7611 8.3477 8.3477 8.7020 8.7020 8.9504 8.9504 k = 0.3580 0.2067 0.5845 ( 9054 PWs) bands (ev): -16.8554 -16.8554 -8.5376 -8.5376 -5.6759 -5.6759 -4.3324 -4.3324 -4.2105 -4.2105 0.7910 0.7910 1.5833 1.5833 1.7006 1.7006 6.8529 6.8529 8.2624 8.2624 8.6738 8.6738 9.0440 9.0440 k = 0.3494 0.2017 0.5706 ( 9046 PWs) bands (ev): -16.8555 -16.8555 -8.5408 -8.5408 -5.6713 -5.6713 -4.3255 -4.3255 -4.2044 -4.2044 0.7724 0.7724 1.5612 1.5612 1.6965 1.6965 6.9475 6.9475 8.1794 8.1794 8.6334 8.6334 9.1452 9.1452 k = 0.3409 0.1968 0.5567 ( 9046 PWs) bands (ev): -16.8557 -16.8557 -8.5440 -8.5440 -5.6667 -5.6667 -4.3184 -4.3184 -4.1984 -4.1984 0.7541 0.7541 1.5395 1.5395 1.6941 1.6941 7.0441 7.0441 8.0989 8.0989 8.5890 8.5890 9.0937 9.0937 k = 0.3324 0.1919 0.5428 ( 9048 PWs) bands (ev): -16.8559 -16.8559 -8.5471 -8.5471 -5.6621 -5.6621 -4.3112 -4.3112 -4.1924 -4.1924 0.7366 0.7366 1.5185 1.5185 1.6930 1.6930 7.1415 7.1415 8.0211 8.0211 8.5439 8.5439 9.0156 9.0156 k = 0.3239 0.1870 0.5289 ( 9048 PWs) bands (ev): -16.8561 -16.8561 -8.5500 -8.5500 -5.6576 -5.6576 -4.3039 -4.3039 -4.1865 -4.1865 0.7199 0.7199 1.4988 1.4988 1.6930 1.6930 7.2382 7.2382 7.9463 7.9463 8.5002 8.5002 8.9371 8.9371 k = 0.3153 0.1821 0.5149 ( 9042 PWs) bands (ev): -16.8564 -16.8564 -8.5527 -8.5527 -5.6531 -5.6531 -4.2966 -4.2966 -4.1807 -4.1807 0.7043 0.7043 1.4806 1.4806 1.6940 1.6940 7.3322 7.3322 7.8746 7.8746 8.4599 8.4599 8.8588 8.8588 k = 0.3068 0.1771 0.5010 ( 9046 PWs) bands (ev): -16.8567 -16.8567 -8.5553 -8.5553 -5.6488 -5.6488 -4.2892 -4.2892 -4.1751 -4.1751 0.6900 0.6900 1.4643 1.4643 1.6960 1.6960 7.4201 7.4201 7.8063 7.8063 8.4258 8.4258 8.7811 8.7811 k = 0.2983 0.1722 0.4871 ( 9042 PWs) bands (ev): -16.8570 -16.8570 -8.5576 -8.5576 -5.6445 -5.6445 -4.2819 -4.2819 -4.1697 -4.1697 0.6772 0.6772 1.4499 1.4499 1.6988 1.6988 7.4976 7.4976 7.7420 7.7420 8.4013 8.4013 8.7042 8.7042 k = 0.2898 0.1673 0.4732 ( 9054 PWs) bands (ev): -16.8574 -16.8574 -8.5597 -8.5597 -5.6404 -5.6404 -4.2747 -4.2747 -4.1646 -4.1646 0.6661 0.6661 1.4376 1.4376 1.7024 1.7024 7.5571 7.5571 7.6842 7.6842 8.3906 8.3906 8.6284 8.6284 k = 0.2812 0.1624 0.4593 ( 9054 PWs) bands (ev): -16.8578 -16.8578 -8.5616 -8.5616 -5.6365 -5.6365 -4.2676 -4.2676 -4.1597 -4.1597 0.6567 0.6567 1.4276 1.4276 1.7068 1.7068 7.5789 7.5789 7.6475 7.6475 8.3974 8.3974 8.5543 8.5543 k = 0.2727 0.1575 0.4454 ( 9054 PWs) bands (ev): -16.8582 -16.8582 -8.5631 -8.5631 -5.6328 -5.6328 -4.2606 -4.2606 -4.1553 -4.1553 0.6492 0.6492 1.4199 1.4199 1.7120 1.7120 7.5450 7.5450 7.6466 7.6466 8.4204 8.4204 8.4852 8.4852 k = 0.2642 0.1525 0.4314 ( 9048 PWs) bands (ev): -16.8587 -16.8587 -8.5644 -8.5644 -5.6293 -5.6293 -4.2537 -4.2537 -4.1511 -4.1511 0.6437 0.6437 1.4147 1.4147 1.7179 1.7179 7.4966 7.4966 7.6407 7.6407 8.3995 8.3995 8.4792 8.4792 k = 0.2557 0.1476 0.4175 ( 9057 PWs) bands (ev): -16.8592 -16.8592 -8.5654 -8.5654 -5.6261 -5.6261 -4.2470 -4.2470 -4.1474 -4.1474 0.6404 0.6404 1.4120 1.4120 1.7244 1.7244 7.4486 7.4486 7.6188 7.6188 8.3323 8.3323 8.5329 8.5329 k = 0.2472 0.1427 0.4036 ( 9057 PWs) bands (ev): -16.8597 -16.8597 -8.5661 -8.5661 -5.6231 -5.6231 -4.2405 -4.2405 -4.1441 -4.1441 0.6391 0.6391 1.4118 1.4118 1.7316 1.7316 7.4030 7.4030 7.5833 7.5833 8.2640 8.2640 8.5937 8.5937 k = 0.2386 0.1378 0.3897 ( 9065 PWs) bands (ev): -16.8603 -16.8603 -8.5665 -8.5665 -5.6203 -5.6203 -4.2343 -4.2343 -4.1411 -4.1411 0.6400 0.6400 1.4142 1.4142 1.7395 1.7395 7.3604 7.3604 7.5376 7.5376 8.1970 8.1970 8.6519 8.6519 k = 0.2301 0.1329 0.3758 ( 9075 PWs) bands (ev): -16.8609 -16.8609 -8.5666 -8.5666 -5.6178 -5.6178 -4.2282 -4.2282 -4.1387 -4.1387 0.6431 0.6431 1.4192 1.4192 1.7479 1.7479 7.3209 7.3209 7.4847 7.4847 8.1316 8.1316 8.7008 8.7008 k = 0.2216 0.1279 0.3619 ( 9077 PWs) bands (ev): -16.8616 -16.8616 -8.5663 -8.5663 -5.6156 -5.6156 -4.2225 -4.2225 -4.1366 -4.1366 0.6483 0.6483 1.4268 1.4268 1.7570 1.7570 7.2846 7.2846 7.4263 7.4263 8.0680 8.0680 8.7350 8.7350 k = 0.2131 0.1230 0.3479 ( 9049 PWs) bands (ev): -16.8622 -16.8622 -8.5658 -8.5658 -5.6137 -5.6137 -4.2169 -4.2169 -4.1350 -4.1350 0.6555 0.6555 1.4369 1.4369 1.7665 1.7665 7.2513 7.2513 7.3642 7.3642 8.0064 8.0064 8.7501 8.7501 k = 0.2045 0.1181 0.3340 ( 9061 PWs) bands (ev): -16.8629 -16.8629 -8.5650 -8.5650 -5.6120 -5.6120 -4.2117 -4.2117 -4.1339 -4.1339 0.6648 0.6648 1.4495 1.4495 1.7766 1.7766 7.2201 7.2201 7.2998 7.2998 7.9469 7.9469 8.7417 8.7417 k = 0.1960 0.1132 0.3201 ( 9057 PWs) bands (ev): -16.8636 -16.8636 -8.5640 -8.5640 -5.6106 -5.6106 -4.2067 -4.2067 -4.1331 -4.1331 0.6759 0.6759 1.4647 1.4647 1.7872 1.7872 7.1874 7.1874 7.2375 7.2375 7.8894 7.8894 8.6924 8.6924 k = 0.1875 0.1083 0.3062 ( 9061 PWs) bands (ev): -16.8643 -16.8643 -8.5627 -8.5627 -5.6095 -5.6095 -4.2020 -4.2020 -4.1328 -4.1328 0.6887 0.6887 1.4822 1.4822 1.7983 1.7983 7.1386 7.1386 7.1922 7.1922 7.8341 7.8341 8.5977 8.5977 k = 0.1790 0.1033 0.2923 ( 9061 PWs) bands (ev): -16.8651 -16.8651 -8.5612 -8.5612 -5.6086 -5.6086 -4.1976 -4.1976 -4.1328 -4.1328 0.7031 0.7031 1.5020 1.5020 1.8097 1.8097 7.0712 7.0712 7.1669 7.1669 7.7810 7.7810 8.4934 8.4934 k = 0.1705 0.0984 0.2784 ( 9061 PWs) bands (ev): -16.8658 -16.8658 -8.5595 -8.5595 -5.6079 -5.6079 -4.1935 -4.1935 -4.1331 -4.1331 0.7190 0.7190 1.5240 1.5240 1.8215 1.8215 6.9975 6.9975 7.1494 7.1494 7.7302 7.7302 8.3895 8.3895 k = 0.1619 0.0935 0.2644 ( 9065 PWs) bands (ev): -16.8665 -16.8665 -8.5576 -8.5576 -5.6075 -5.6075 -4.1896 -4.1896 -4.1338 -4.1338 0.7360 0.7360 1.5480 1.5480 1.8336 1.8336 6.9211 6.9211 7.1363 7.1363 7.6816 7.6816 8.2881 8.2881 k = 0.1534 0.0886 0.2505 ( 9069 PWs) bands (ev): -16.8673 -16.8673 -8.5555 -8.5555 -5.6073 -5.6073 -4.1860 -4.1860 -4.1348 -4.1348 0.7541 0.7541 1.5740 1.5740 1.8460 1.8460 6.8431 6.8431 7.1269 7.1269 7.6354 7.6354 8.1897 8.1897 k = 0.1449 0.0837 0.2366 ( 9081 PWs) bands (ev): -16.8680 -16.8680 -8.5533 -8.5533 -5.6073 -5.6073 -4.1827 -4.1827 -4.1360 -4.1360 0.7729 0.7729 1.6016 1.6016 1.8586 1.8586 6.7640 6.7640 7.1206 7.1206 7.5915 7.5915 8.0947 8.0947 k = 0.1364 0.0787 0.2227 ( 9087 PWs) bands (ev): -16.8687 -16.8687 -8.5510 -8.5510 -5.6074 -5.6074 -4.1796 -4.1796 -4.1374 -4.1374 0.7923 0.7923 1.6308 1.6308 1.8714 1.8714 6.6844 6.6844 7.1173 7.1173 7.5500 7.5500 8.0032 8.0032 k = 0.1278 0.0738 0.2088 ( 9083 PWs) bands (ev): -16.8694 -16.8694 -8.5487 -8.5487 -5.6077 -5.6077 -4.1768 -4.1768 -4.1390 -4.1390 0.8119 0.8119 1.6612 1.6612 1.8842 1.8842 6.6047 6.6047 7.1168 7.1168 7.5109 7.5109 7.9156 7.9156 k = 0.1193 0.0689 0.1948 ( 9079 PWs) bands (ev): -16.8701 -16.8701 -8.5463 -8.5463 -5.6082 -5.6082 -4.1743 -4.1743 -4.1407 -4.1407 0.8316 0.8316 1.6927 1.6927 1.8970 1.8970 6.5255 6.5255 7.1187 7.1187 7.4742 7.4742 7.8321 7.8321 k = 0.1108 0.0640 0.1809 ( 9077 PWs) bands (ev): -16.8708 -16.8708 -8.5439 -8.5439 -5.6087 -5.6087 -4.1719 -4.1719 -4.1425 -4.1425 0.8512 0.8512 1.7247 1.7247 1.9097 1.9097 6.4473 6.4473 7.1229 7.1229 7.4400 7.4400 7.7529 7.7529 k = 0.1023 0.0590 0.1670 ( 9085 PWs) bands (ev): -16.8714 -16.8714 -8.5415 -8.5415 -5.6093 -5.6093 -4.1698 -4.1698 -4.1444 -4.1444 0.8703 0.8703 1.7572 1.7572 1.9221 1.9221 6.3708 6.3708 7.1290 7.1290 7.4082 7.4082 7.6783 7.6783 k = 0.0938 0.0541 0.1531 ( 9093 PWs) bands (ev): -16.8721 -16.8721 -8.5392 -8.5392 -5.6100 -5.6100 -4.1679 -4.1679 -4.1462 -4.1462 0.8887 0.8887 1.7895 1.7895 1.9343 1.9343 6.2967 6.2967 7.1368 7.1368 7.3789 7.3789 7.6088 7.6088 k = 0.0852 0.0492 0.1392 ( 9097 PWs) bands (ev): -16.8726 -16.8726 -8.5370 -8.5370 -5.6107 -5.6107 -4.1663 -4.1663 -4.1481 -4.1481 0.9063 0.9063 1.8214 1.8214 1.9460 1.9460 6.2255 6.2255 7.1458 7.1458 7.3521 7.3521 7.5444 7.5444 k = 0.0767 0.0443 0.1253 ( 9093 PWs) bands (ev): -16.8731 -16.8731 -8.5348 -8.5348 -5.6114 -5.6114 -4.1648 -4.1648 -4.1499 -4.1499 0.9228 0.9228 1.8523 1.8523 1.9572 1.9572 6.1582 6.1582 7.1556 7.1556 7.3277 7.3277 7.4856 7.4856 k = 0.0682 0.0394 0.1113 ( 9101 PWs) bands (ev): -16.8736 -16.8736 -8.5329 -8.5329 -5.6121 -5.6121 -4.1634 -4.1634 -4.1516 -4.1516 0.9380 0.9380 1.8819 1.8819 1.9676 1.9676 6.0952 6.0952 7.1659 7.1659 7.3059 7.3059 7.4326 7.4326 k = 0.0597 0.0344 0.0974 ( 9101 PWs) bands (ev): -16.8741 -16.8741 -8.5311 -8.5311 -5.6128 -5.6128 -4.1623 -4.1623 -4.1531 -4.1531 0.9518 0.9518 1.9095 1.9095 1.9773 1.9773 6.0375 6.0375 7.1762 7.1762 7.2864 7.2864 7.3858 7.3858 k = 0.0511 0.0295 0.0835 ( 9105 PWs) bands (ev): -16.8744 -16.8744 -8.5295 -8.5295 -5.6134 -5.6134 -4.1613 -4.1613 -4.1545 -4.1545 0.9641 0.9641 1.9348 1.9348 1.9860 1.9860 5.9858 5.9858 7.1860 7.1860 7.2693 7.2693 7.3453 7.3453 k = 0.0426 0.0246 0.0696 ( 9113 PWs) bands (ev): -16.8748 -16.8748 -8.5280 -8.5280 -5.6140 -5.6140 -4.1605 -4.1605 -4.1558 -4.1558 0.9747 0.9747 1.9571 1.9571 1.9936 1.9936 5.9406 5.9406 7.1947 7.1947 7.2544 7.2544 7.3118 7.3118 k = 0.0341 0.0197 0.0557 ( 9125 PWs) bands (ev): -16.8750 -16.8750 -8.5269 -8.5269 -5.6144 -5.6144 -4.1599 -4.1599 -4.1568 -4.1568 0.9835 0.9835 1.9762 1.9762 2.0000 2.0000 5.9027 5.9027 7.2019 7.2019 7.2413 7.2413 7.2857 7.2857 k = 0.0256 0.0148 0.0418 ( 9141 PWs) bands (ev): -16.8753 -16.8753 -8.5259 -8.5259 -5.6148 -5.6148 -4.1594 -4.1594 -4.1577 -4.1577 0.9904 0.9904 1.9915 1.9915 2.0051 2.0051 5.8726 5.8726 7.2069 7.2069 7.2296 7.2296 7.2677 7.2677 k = 0.0170 0.0098 0.0278 ( 9169 PWs) bands (ev): -16.8754 -16.8754 -8.5253 -8.5253 -5.6151 -5.6151 -4.1590 -4.1590 -4.1583 -4.1583 0.9954 0.9954 2.0026 2.0026 2.0088 2.0088 5.8507 5.8507 7.2096 7.2096 7.2198 7.2198 7.2574 7.2574 k = 0.0085 0.0049 0.0139 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5249 -8.5249 -5.6153 -5.6153 -4.1588 -4.1588 -4.1586 -4.1586 0.9984 0.9984 2.0095 2.0095 2.0110 2.0110 5.8375 5.8375 7.2106 7.2106 7.2132 7.2132 7.2528 7.2528 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5247 -8.5247 -5.6153 -5.6153 -4.1587 -4.1587 -4.1587 -4.1587 0.9994 0.9994 2.0117 2.0117 2.0118 2.0118 5.8330 5.8330 7.2108 7.2108 7.2108 7.2108 7.2515 7.2515 k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5247 -8.5247 -5.6153 -5.6153 -4.1587 -4.1587 -4.1587 -4.1587 0.9994 0.9994 2.0117 2.0117 2.0118 2.0118 5.8330 5.8330 7.2108 7.2108 7.2108 7.2108 7.2515 7.2515 k = 0.0139 0.0080 0.0057 ( 9185 PWs) bands (ev): -16.8755 -16.8755 -8.5249 -8.5249 -5.6153 -5.6153 -4.1587 -4.1587 -4.1587 -4.1587 0.9984 0.9984 2.0097 2.0097 2.0107 2.0107 5.8375 5.8375 7.2111 7.2111 7.2128 7.2128 7.2527 7.2527 k = 0.0278 0.0160 0.0113 ( 9173 PWs) bands (ev): -16.8754 -16.8754 -8.5253 -8.5253 -5.6151 -5.6151 -4.1588 -4.1588 -4.1585 -4.1585 0.9954 0.9954 2.0037 2.0037 2.0077 2.0077 5.8507 5.8507 7.2115 7.2115 7.2187 7.2187 7.2566 7.2566 k = 0.0417 0.0241 0.0170 ( 9134 PWs) bands (ev): -16.8753 -16.8753 -8.5259 -8.5259 -5.6148 -5.6148 -4.1588 -4.1588 -4.1582 -4.1582 0.9904 0.9904 1.9938 1.9938 2.0027 2.0027 5.8726 5.8726 7.2116 7.2116 7.2285 7.2285 7.2640 7.2640 k = 0.0556 0.0321 0.0227 ( 9110 PWs) bands (ev): -16.8751 -16.8751 -8.5269 -8.5269 -5.6144 -5.6144 -4.1588 -4.1588 -4.1579 -4.1579 0.9835 0.9835 1.9802 1.9802 1.9957 1.9957 5.9029 5.9029 7.2110 7.2110 7.2422 7.2422 7.2754 7.2754 k = 0.0694 0.0401 0.0284 ( 9110 PWs) bands (ev): -16.8748 -16.8748 -8.5281 -8.5281 -5.6139 -5.6139 -4.1588 -4.1588 -4.1574 -4.1574 0.9748 0.9748 1.9632 1.9632 1.9869 1.9869 5.9414 5.9414 7.2096 7.2096 7.2597 7.2597 7.2910 7.2910 k = 0.0833 0.0481 0.0340 ( 9107 PWs) bands (ev): -16.8745 -16.8745 -8.5295 -8.5295 -5.6133 -5.6133 -4.1589 -4.1589 -4.1568 -4.1568 0.9642 0.9642 1.9430 1.9430 1.9764 1.9764 5.9875 5.9875 7.2079 7.2079 7.2811 7.2811 7.3108 7.3108 k = 0.0972 0.0561 0.0397 ( 9101 PWs) bands (ev): -16.8741 -16.8741 -8.5312 -8.5312 -5.6126 -5.6126 -4.1589 -4.1589 -4.1561 -4.1561 0.9520 0.9520 1.9200 1.9200 1.9642 1.9642 6.0410 6.0410 7.2063 7.2063 7.3063 7.3063 7.3346 7.3346 k = 0.1111 0.0642 0.0454 ( 9110 PWs) bands (ev): -16.8736 -16.8736 -8.5331 -8.5331 -5.6118 -5.6118 -4.1590 -4.1590 -4.1553 -4.1553 0.9381 0.9381 1.8945 1.8945 1.9505 1.9505 6.1012 6.1012 7.2053 7.2053 7.3353 7.3353 7.3623 7.3623 k = 0.1250 0.0722 0.0510 ( 9098 PWs) bands (ev): -16.8732 -16.8732 -8.5351 -8.5351 -5.6109 -5.6109 -4.1590 -4.1590 -4.1544 -4.1544 0.9228 0.9228 1.8670 1.8670 1.9354 1.9354 6.1677 6.1677 7.2054 7.2054 7.3679 7.3679 7.3938 7.3938 k = 0.1389 0.0802 0.0567 ( 9086 PWs) bands (ev): -16.8726 -16.8726 -8.5374 -8.5374 -5.6100 -5.6100 -4.1591 -4.1591 -4.1535 -4.1535 0.9061 0.9061 1.8378 1.8378 1.9191 1.9191 6.2397 6.2397 7.2071 7.2071 7.4043 7.4043 7.4290 7.4290 k = 0.1528 0.0882 0.0624 ( 9087 PWs) bands (ev): -16.8721 -16.8721 -8.5399 -8.5399 -5.6089 -5.6089 -4.1592 -4.1592 -4.1524 -4.1524 0.8882 0.8882 1.8072 1.8072 1.9018 1.9018 6.3166 6.3166 7.2109 7.2109 7.4442 7.4442 7.4679 7.4679 k = 0.1667 0.0962 0.0680 ( 9075 PWs) bands (ev): -16.8715 -16.8715 -8.5425 -8.5425 -5.6078 -5.6078 -4.1593 -4.1593 -4.1513 -4.1513 0.8693 0.8693 1.7756 1.7756 1.8836 1.8836 6.3977 6.3977 7.2173 7.2173 7.4877 7.4877 7.5103 7.5103 k = 0.1806 0.1042 0.0737 ( 9078 PWs) bands (ev): -16.8708 -16.8708 -8.5452 -8.5452 -5.6067 -5.6067 -4.1593 -4.1593 -4.1502 -4.1502 0.8494 0.8494 1.7433 1.7433 1.8646 1.8646 6.4821 6.4821 7.2269 7.2269 7.5347 7.5347 7.5563 7.5563 k = 0.1944 0.1123 0.0794 ( 9069 PWs) bands (ev): -16.8702 -16.8702 -8.5481 -8.5481 -5.6055 -5.6055 -4.1594 -4.1594 -4.1490 -4.1490 0.8288 0.8288 1.7108 1.7108 1.8451 1.8451 6.5689 6.5689 7.2402 7.2402 7.5852 7.5852 7.6057 7.6057 k = 0.2083 0.1203 0.0851 ( 9066 PWs) bands (ev): -16.8695 -16.8695 -8.5510 -8.5510 -5.6043 -5.6043 -4.1595 -4.1595 -4.1477 -4.1477 0.8076 0.8076 1.6782 1.6782 1.8253 1.8253 6.6568 6.6568 7.2581 7.2581 7.6390 7.6390 7.6586 7.6586 k = 0.2222 0.1283 0.0907 ( 9084 PWs) bands (ev): -16.8688 -16.8688 -8.5540 -8.5540 -5.6030 -5.6030 -4.1596 -4.1596 -4.1465 -4.1465 0.7860 0.7860 1.6458 1.6458 1.8052 1.8052 6.7446 6.7446 7.2815 7.2815 7.6961 7.6961 7.7147 7.7147 k = 0.2361 0.1363 0.0964 ( 9084 PWs) bands (ev): -16.8681 -16.8681 -8.5570 -8.5570 -5.6018 -5.6018 -4.1596 -4.1596 -4.1452 -4.1452 0.7641 0.7641 1.6138 1.6138 1.7850 1.7850 6.8305 6.8305 7.3114 7.3114 7.7565 7.7565 7.7741 7.7741 k = 0.2500 0.1443 0.1021 ( 9084 PWs) bands (ev): -16.8674 -16.8674 -8.5601 -8.5601 -5.6005 -5.6005 -4.1597 -4.1597 -4.1439 -4.1439 0.7422 0.7422 1.5826 1.5826 1.7649 1.7649 6.9128 6.9128 7.3490 7.3490 7.8199 7.8199 7.8366 7.8366 k = 0.2639 0.1524 0.1077 ( 9084 PWs) bands (ev): -16.8667 -16.8667 -8.5632 -8.5632 -5.5992 -5.5992 -4.1598 -4.1598 -4.1425 -4.1425 0.7203 0.7203 1.5522 1.5522 1.7450 1.7450 6.9897 6.9897 7.3953 7.3953 7.8864 7.8864 7.9021 7.9021 k = 0.2778 0.1604 0.1134 ( 9078 PWs) bands (ev): -16.8660 -16.8660 -8.5662 -8.5662 -5.5980 -5.5980 -4.1598 -4.1598 -4.1412 -4.1412 0.6987 0.6987 1.5229 1.5229 1.7256 1.7256 7.0597 7.0597 7.4508 7.4508 7.9558 7.9558 7.9706 7.9706 k = 0.2917 0.1684 0.1191 ( 9066 PWs) bands (ev): -16.8653 -16.8653 -8.5692 -8.5692 -5.5967 -5.5967 -4.1599 -4.1599 -4.1400 -4.1400 0.6775 0.6775 1.4947 1.4947 1.7066 1.7066 7.1229 7.1229 7.5147 7.5147 8.0279 8.0279 8.0418 8.0418 k = 0.3056 0.1764 0.1247 ( 9072 PWs) bands (ev): -16.8646 -16.8646 -8.5721 -8.5721 -5.5955 -5.5955 -4.1600 -4.1600 -4.1387 -4.1387 0.6569 0.6569 1.4679 1.4679 1.6883 1.6883 7.1800 7.1800 7.5848 7.5848 8.1025 8.1025 8.1156 8.1156 k = 0.3194 0.1844 0.1304 ( 9072 PWs) bands (ev): -16.8640 -16.8640 -8.5749 -8.5749 -5.5944 -5.5944 -4.1600 -4.1600 -4.1375 -4.1375 0.6369 0.6369 1.4426 1.4426 1.6708 1.6708 7.2327 7.2327 7.6583 7.6583 8.1795 8.1795 8.1918 8.1918 k = 0.3333 0.1925 0.1361 ( 9066 PWs) bands (ev): -16.8633 -16.8633 -8.5776 -8.5776 -5.5932 -5.5932 -4.1601 -4.1601 -4.1363 -4.1363 0.6179 0.6179 1.4187 1.4187 1.6541 1.6541 7.2826 7.2826 7.7321 7.7321 8.2585 8.2585 8.2701 8.2701 k = 0.3472 0.2005 0.1418 ( 9066 PWs) bands (ev): -16.8627 -16.8627 -8.5801 -8.5801 -5.5922 -5.5922 -4.1601 -4.1601 -4.1352 -4.1352 0.5998 0.5998 1.3966 1.3966 1.6383 1.6383 7.3308 7.3308 7.8034 7.8034 8.3393 8.3393 8.3502 8.3502 k = 0.3611 0.2085 0.1474 ( 9066 PWs) bands (ev): -16.8622 -16.8622 -8.5825 -8.5825 -5.5912 -5.5912 -4.1602 -4.1602 -4.1341 -4.1341 0.5829 0.5829 1.3761 1.3761 1.6237 1.6237 7.3783 7.3783 7.8697 7.8697 8.4213 8.4213 8.4315 8.4315 k = 0.3750 0.2165 0.1531 ( 9057 PWs) bands (ev): -16.8616 -16.8616 -8.5848 -8.5848 -5.5903 -5.5903 -4.1602 -4.1602 -4.1332 -4.1332 0.5672 0.5672 1.3574 1.3574 1.6102 1.6102 7.4254 7.4254 7.9291 7.9291 8.5040 8.5040 8.5137 8.5137 k = 0.3889 0.2245 0.1588 ( 9045 PWs) bands (ev): -16.8611 -16.8611 -8.5868 -8.5868 -5.5895 -5.5895 -4.1603 -4.1603 -4.1323 -4.1323 0.5528 0.5528 1.3406 1.3406 1.5979 1.5979 7.4721 7.4721 7.9797 7.9797 8.5868 8.5868 8.5959 8.5959 k = 0.4028 0.2325 0.1644 ( 9051 PWs) bands (ev): -16.8607 -16.8607 -8.5887 -8.5887 -5.5887 -5.5887 -4.1603 -4.1603 -4.1314 -4.1314 0.5399 0.5399 1.3256 1.3256 1.5868 1.5868 7.5182 7.5182 8.0207 8.0207 8.6685 8.6685 8.6772 8.6772 k = 0.4167 0.2406 0.1701 ( 9054 PWs) bands (ev): -16.8603 -16.8603 -8.5903 -8.5903 -5.5880 -5.5880 -4.1603 -4.1603 -4.1307 -4.1307 0.5286 0.5286 1.3125 1.3125 1.5772 1.5772 7.5632 7.5632 8.0515 8.0515 8.7479 8.7479 8.7563 8.7563 k = 0.4306 0.2486 0.1758 ( 9048 PWs) bands (ev): -16.8600 -16.8600 -8.5917 -8.5917 -5.5875 -5.5875 -4.1604 -4.1604 -4.1301 -4.1301 0.5188 0.5188 1.3014 1.3014 1.5689 1.5689 7.6062 7.6062 8.0724 8.0724 8.8233 8.8233 8.8315 8.8315 k = 0.4444 0.2566 0.1814 ( 9051 PWs) bands (ev): -16.8597 -16.8597 -8.5928 -8.5928 -5.5870 -5.5870 -4.1604 -4.1604 -4.1296 -4.1296 0.5108 0.5108 1.2923 1.2923 1.5621 1.5621 7.6459 7.6459 8.0844 8.0844 8.8924 8.8924 8.9004 8.9004 k = 0.4583 0.2646 0.1871 ( 9033 PWs) bands (ev): -16.8595 -16.8595 -8.5937 -8.5937 -5.5866 -5.5866 -4.1604 -4.1604 -4.1292 -4.1292 0.5045 0.5045 1.2852 1.2852 1.5568 1.5568 7.6806 7.6806 8.0894 8.0894 8.9521 8.9521 8.9601 8.9601 k = 0.4722 0.2726 0.1928 ( 9030 PWs) bands (ev): -16.8594 -16.8594 -8.5944 -8.5944 -5.5864 -5.5864 -4.1604 -4.1604 -4.1289 -4.1289 0.4999 0.4999 1.2801 1.2801 1.5529 1.5529 7.7082 7.7082 8.0899 8.0899 8.9989 8.9989 9.0069 9.0069 k = 0.4861 0.2807 0.1985 ( 9015 PWs) bands (ev): -16.8593 -16.8593 -8.5948 -8.5948 -5.5862 -5.5862 -4.1604 -4.1604 -4.1287 -4.1287 0.4972 0.4972 1.2771 1.2771 1.5506 1.5506 7.7262 7.7262 8.0885 8.0885 9.0290 9.0290 9.0370 9.0370 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -16.8592 -16.8592 -8.5949 -8.5949 -5.5861 -5.5861 -4.1604 -4.1604 -4.1287 -4.1287 0.4962 0.4962 1.2760 1.2760 1.5499 1.5499 7.7325 7.7325 8.0877 8.0877 9.0394 9.0394 9.0475 9.0475 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -16.8592 -16.8592 -8.5949 -8.5949 -5.5861 -5.5861 -4.1604 -4.1604 -4.1287 -4.1287 0.4962 0.4962 1.2760 1.2760 1.5499 1.5499 7.7325 7.7325 8.0877 8.0877 9.0394 9.0394 9.0475 9.0475 k = 0.5048 0.2748 0.2120 ( 9025 PWs) bands (ev): -16.8592 -16.8592 -8.5948 -8.5948 -5.5864 -5.5864 -4.1608 -4.1608 -4.1291 -4.1291 0.4972 0.4972 1.2769 1.2769 1.5503 1.5503 7.7311 7.7311 8.0858 8.0858 9.0387 9.0387 9.0469 9.0469 k = 0.5096 0.2609 0.2198 ( 9026 PWs) bands (ev): -16.8592 -16.8592 -8.5942 -8.5942 -5.5872 -5.5872 -4.1620 -4.1620 -4.1304 -4.1304 0.5002 0.5002 1.2793 1.2793 1.5517 1.5517 7.7269 7.7269 8.0798 8.0798 9.0365 9.0365 9.0456 9.0456 k = 0.5144 0.2470 0.2277 ( 9033 PWs) bands (ev): -16.8591 -16.8591 -8.5934 -8.5934 -5.5886 -5.5886 -4.1640 -4.1640 -4.1325 -4.1325 0.5050 0.5050 1.2834 1.2834 1.5540 1.5540 7.7200 7.7200 8.0699 8.0699 9.0329 9.0329 9.0438 9.0438 k = 0.5192 0.2332 0.2355 ( 9042 PWs) bands (ev): -16.8590 -16.8590 -8.5922 -8.5922 -5.5904 -5.5904 -4.1670 -4.1670 -4.1352 -4.1352 0.5117 0.5117 1.2891 1.2891 1.5573 1.5573 7.7104 7.7104 8.0561 8.0561 9.0284 9.0284 9.0423 9.0423 k = 0.5240 0.2193 0.2434 ( 9044 PWs) bands (ev): -16.8589 -16.8589 -8.5907 -8.5907 -5.5928 -5.5928 -4.1709 -4.1709 -4.1385 -4.1385 0.5201 0.5201 1.2963 1.2963 1.5614 1.5614 7.6978 7.6978 8.0389 8.0389 9.0233 9.0233 9.0413 9.0413 k = 0.5288 0.2054 0.2512 ( 9046 PWs) bands (ev): -16.8588 -16.8588 -8.5889 -8.5889 -5.5956 -5.5956 -4.1758 -4.1758 -4.1420 -4.1420 0.5302 0.5302 1.3051 1.3051 1.5663 1.5663 7.6819 7.6819 8.0192 8.0192 9.0183 9.0183 9.0406 9.0407 k = 0.5337 0.1915 0.2591 ( 9039 PWs) bands (ev): -16.8587 -16.8587 -8.5869 -8.5869 -5.5989 -5.5989 -4.1819 -4.1819 -4.1458 -4.1458 0.5417 0.5417 1.3153 1.3153 1.5720 1.5720 7.6621 7.6621 7.9984 7.9984 9.0137 9.0137 9.0398 9.0398 k = 0.5385 0.1776 0.2669 ( 9033 PWs) bands (ev): -16.8585 -16.8585 -8.5845 -8.5845 -5.6026 -5.6026 -4.1890 -4.1890 -4.1497 -4.1497 0.5545 0.5545 1.3269 1.3269 1.5785 1.5785 7.6375 7.6375 7.9783 7.9783 9.0101 9.0101 9.0377 9.0377 k = 0.5433 0.1638 0.2748 ( 9043 PWs) bands (ev): -16.8583 -16.8583 -8.5820 -8.5820 -5.6067 -5.6067 -4.1971 -4.1971 -4.1536 -4.1536 0.5685 0.5685 1.3397 1.3397 1.5856 1.5856 7.6073 7.6073 7.9609 7.9609 9.0074 9.0074 9.0335 9.0335 k = 0.5481 0.1499 0.2826 ( 9043 PWs) bands (ev): -16.8581 -16.8581 -8.5792 -8.5792 -5.6111 -5.6111 -4.2060 -4.2060 -4.1576 -4.1576 0.5834 0.5834 1.3538 1.3538 1.5933 1.5933 7.5708 7.5708 7.9479 7.9479 9.0049 9.0049 9.0271 9.0271 k = 0.5529 0.1360 0.2905 ( 9041 PWs) bands (ev): -16.8579 -16.8579 -8.5762 -8.5762 -5.6158 -5.6158 -4.2156 -4.2156 -4.1617 -4.1617 0.5991 0.5991 1.3689 1.3689 1.6015 1.6015 7.5282 7.5282 7.9406 7.9406 8.9982 8.9982 9.0223 9.0223 k = 0.5577 0.1221 0.2983 ( 9041 PWs) bands (ev): -16.8577 -16.8577 -8.5731 -8.5731 -5.6207 -5.6207 -4.2257 -4.2257 -4.1658 -4.1658 0.6154 0.6154 1.3850 1.3850 1.6101 1.6101 7.4799 7.4799 7.9393 7.9393 8.9825 8.9825 9.0238 9.0238 k = 0.5625 0.1083 0.3062 ( 9049 PWs) bands (ev): -16.8575 -16.8575 -8.5698 -8.5698 -5.6259 -5.6259 -4.2362 -4.2362 -4.1699 -4.1699 0.6322 0.6322 1.4019 1.4019 1.6191 1.6191 7.4269 7.4269 7.9441 7.9441 8.9596 8.9596 9.0304 9.0304 k = 0.5673 0.0944 0.3140 ( 9041 PWs) bands (ev): -16.8572 -16.8572 -8.5664 -8.5664 -5.6311 -5.6311 -4.2469 -4.2469 -4.1741 -4.1741 0.6493 0.6493 1.4195 1.4195 1.6282 1.6282 7.3703 7.3703 7.9548 7.9548 8.9321 8.9321 9.0407 9.0407 k = 0.5721 0.0805 0.3219 ( 9050 PWs) bands (ev): -16.8570 -16.8570 -8.5630 -8.5630 -5.6365 -5.6365 -4.2576 -4.2576 -4.1784 -4.1784 0.6664 0.6664 1.4376 1.4376 1.6374 1.6374 7.3112 7.3112 7.9711 7.9711 8.9018 8.9018 9.0543 9.0543 k = 0.5769 0.0666 0.3297 ( 9056 PWs) bands (ev): -16.8568 -16.8568 -8.5596 -8.5596 -5.6419 -5.6419 -4.2682 -4.2682 -4.1826 -4.1826 0.6835 0.6835 1.4561 1.4561 1.6466 1.6466 7.2504 7.2504 7.9927 7.9927 8.8705 8.8705 9.0711 9.0711 k = 0.5817 0.0527 0.3376 ( 9054 PWs) bands (ev): -16.8566 -16.8566 -8.5562 -8.5562 -5.6472 -5.6472 -4.2787 -4.2787 -4.1869 -4.1869 0.7005 0.7005 1.4749 1.4749 1.6555 1.6555 7.1887 7.1887 8.0193 8.0193 8.8398 8.8398 9.0911 9.0911 k = 0.5865 0.0389 0.3454 ( 9056 PWs) bands (ev): -16.8563 -16.8563 -8.5528 -8.5528 -5.6525 -5.6525 -4.2888 -4.2888 -4.1912 -4.1912 0.7172 0.7172 1.4937 1.4937 1.6642 1.6642 7.1268 7.1268 8.0508 8.0508 8.8109 8.8109 9.1142 9.1142 k = 0.5913 0.0250 0.3533 ( 9056 PWs) bands (ev): -16.8561 -16.8561 -8.5495 -8.5495 -5.6576 -5.6576 -4.2984 -4.2984 -4.1954 -4.1954 0.7334 0.7334 1.5125 1.5125 1.6724 1.6724 7.0652 7.0652 8.0870 8.0870 8.7851 8.7851 9.1402 9.1402 k = 0.5962 0.0111 0.3611 ( 9054 PWs) bands (ev): -16.8559 -16.8559 -8.5463 -8.5463 -5.6624 -5.6624 -4.3075 -4.3075 -4.1996 -4.1996 0.7492 0.7492 1.5311 1.5311 1.6801 1.6801 7.0043 7.0043 8.1275 8.1275 8.7633 8.7633 9.1672 9.1672 k = 0.6010-0.0028 0.3690 ( 9053 PWs) bands (ev): -16.8558 -16.8558 -8.5432 -8.5432 -5.6671 -5.6671 -4.3159 -4.3159 -4.2037 -4.2037 0.7644 0.7644 1.5492 1.5492 1.6871 1.6871 6.9445 6.9445 8.1721 8.1721 8.7459 8.7459 9.1532 9.1532 k = 0.6058-0.0167 0.3768 ( 9056 PWs) bands (ev): -16.8556 -16.8556 -8.5404 -8.5404 -5.6714 -5.6714 -4.3236 -4.3236 -4.2078 -4.2078 0.7789 0.7789 1.5668 1.5668 1.6935 1.6935 6.8863 6.8863 8.2205 8.2205 8.7332 8.7332 9.0910 9.0910 k = 0.6106-0.0305 0.3847 ( 9062 PWs) bands (ev): -16.8555 -16.8555 -8.5377 -8.5377 -5.6754 -5.6754 -4.3305 -4.3305 -4.2116 -4.2116 0.7927 0.7927 1.5835 1.5835 1.6994 1.6994 6.8297 6.8297 8.2723 8.2723 8.7247 8.7247 9.0282 9.0282 k = 0.6154-0.0444 0.3925 ( 9054 PWs) bands (ev): -16.8554 -16.8554 -8.5352 -8.5352 -5.6790 -5.6790 -4.3365 -4.3365 -4.2154 -4.2154 0.8056 0.8056 1.5990 1.5990 1.7049 1.7049 6.7751 6.7751 8.3265 8.3265 8.7185 8.7185 8.9698 8.9698 k = 0.6202-0.0583 0.4004 ( 9052 PWs) bands (ev): -16.8553 -16.8553 -8.5329 -8.5329 -5.6821 -5.6821 -4.3416 -4.3416 -4.2189 -4.2189 0.8176 0.8176 1.6130 1.6130 1.7103 1.7103 6.7227 6.7227 8.3817 8.3817 8.7104 8.7104 8.9220 8.9220 k = 0.6250-0.0722 0.4082 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.6250-0.0722 0.4082 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.6167-0.0674 0.4219 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6849 -5.6849 -4.3461 -4.3461 -4.2221 -4.2221 0.8284 0.8284 1.6248 1.6248 1.7164 1.7164 6.6758 6.6758 8.4218 8.4218 8.6918 8.6918 8.8888 8.8888 k = 0.6083-0.0625 0.4355 ( 9048 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6850 -5.6850 -4.3469 -4.3469 -4.2213 -4.2213 0.8277 0.8277 1.6245 1.6245 1.7174 1.7174 6.6851 6.6851 8.3863 8.3863 8.6828 8.6828 8.8744 8.8744 k = 0.6000-0.0577 0.4491 ( 9042 PWs) bands (ev): -16.8552 -16.8552 -8.5308 -8.5308 -5.6852 -5.6852 -4.3482 -4.3482 -4.2202 -4.2202 0.8264 0.8264 1.6240 1.6240 1.7190 1.7190 6.7005 6.7005 8.3323 8.3323 8.6681 8.6681 8.8557 8.8557 k = 0.5917-0.0529 0.4627 ( 9042 PWs) bands (ev): -16.8551 -16.8551 -8.5308 -8.5308 -5.6854 -5.6854 -4.3500 -4.3500 -4.2187 -4.2187 0.8248 0.8248 1.6234 1.6234 1.7211 1.7211 6.7219 6.7219 8.2647 8.2647 8.6487 8.6487 8.8363 8.8363 k = 0.5833-0.0481 0.4763 ( 9041 PWs) bands (ev): -16.8551 -16.8551 -8.5307 -8.5307 -5.6857 -5.6857 -4.3521 -4.3521 -4.2169 -4.2169 0.8227 0.8227 1.6229 1.6229 1.7234 1.7234 6.7494 6.7494 8.1878 8.1878 8.6266 8.6266 8.8179 8.8179 k = 0.5750-0.0433 0.4899 ( 9037 PWs) bands (ev): -16.8551 -16.8551 -8.5306 -8.5306 -5.6861 -5.6861 -4.3544 -4.3544 -4.2150 -4.2150 0.8205 0.8205 1.6224 1.6224 1.7258 1.7258 6.7828 6.7828 8.1050 8.1050 8.6040 8.6040 8.8006 8.8006 k = 0.5667-0.0385 0.5035 ( 9034 PWs) bands (ev): -16.8550 -16.8550 -8.5306 -8.5306 -5.6865 -5.6865 -4.3567 -4.3567 -4.2130 -4.2130 0.8181 0.8181 1.6220 1.6220 1.7283 1.7283 6.8220 6.8220 8.0186 8.0186 8.5828 8.5828 8.7839 8.7839 k = 0.5583-0.0337 0.5171 ( 9026 PWs) bands (ev): -16.8550 -16.8550 -8.5305 -8.5305 -5.6869 -5.6869 -4.3591 -4.3591 -4.2110 -4.2110 0.8156 0.8156 1.6219 1.6219 1.7305 1.7305 6.8668 6.8668 7.9302 7.9302 8.5647 8.5647 8.7673 8.7673 k = 0.5500-0.0289 0.5307 ( 9029 PWs) bands (ev): -16.8549 -16.8549 -8.5304 -8.5304 -5.6873 -5.6873 -4.3614 -4.3614 -4.2092 -4.2092 0.8132 0.8132 1.6219 1.6219 1.7325 1.7325 6.9171 6.9171 7.8410 7.8410 8.5508 8.5508 8.7502 8.7502 k = 0.5417-0.0241 0.5443 ( 9023 PWs) bands (ev): -16.8549 -16.8549 -8.5303 -8.5303 -5.6877 -5.6877 -4.3635 -4.3635 -4.2075 -4.2075 0.8110 0.8110 1.6222 1.6222 1.7341 1.7341 6.9726 6.9726 7.7519 7.7519 8.5418 8.5418 8.7323 8.7323 k = 0.5333-0.0192 0.5579 ( 9019 PWs) bands (ev): -16.8549 -16.8549 -8.5302 -8.5302 -5.6881 -5.6881 -4.3654 -4.3654 -4.2061 -4.2061 0.8090 0.8090 1.6226 1.6226 1.7352 1.7352 7.0332 7.0332 7.6636 7.6636 8.5383 8.5383 8.7135 8.7135 k = 0.5250-0.0144 0.5715 ( 9017 PWs) bands (ev): -16.8548 -16.8548 -8.5302 -8.5302 -5.6884 -5.6884 -4.3669 -4.3669 -4.2049 -4.2049 0.8073 0.8073 1.6231 1.6231 1.7360 1.7360 7.0985 7.0985 7.5767 7.5767 8.5403 8.5403 8.6940 8.6940 k = 0.5167-0.0096 0.5852 ( 9019 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6886 -5.6886 -4.3681 -4.3681 -4.2041 -4.2041 0.8061 0.8061 1.6236 1.6236 1.7364 1.7364 7.1679 7.1679 7.4919 7.4919 8.5471 8.5471 8.6745 8.6745 k = 0.5083-0.0048 0.5988 ( 9027 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3688 -4.3688 -4.2036 -4.2036 0.8054 0.8054 1.6241 1.6241 1.7365 1.7365 7.2401 7.2401 7.4106 7.4106 8.5565 8.5565 8.6574 8.6574 k = 0.5000 0.0000 0.6124 ( 9076 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3690 -4.3690 -4.2034 -4.2034 0.8051 0.8051 1.6242 1.6242 1.7365 1.7365 7.2946 7.2946 7.3531 7.3531 8.5621 8.5621 8.6492 8.6492 k = 0.5000 0.0000 0.6124 ( 9076 PWs) bands (ev): -16.8548 -16.8548 -8.5301 -8.5301 -5.6888 -5.6888 -4.3690 -4.3690 -4.2034 -4.2034 0.8051 0.8051 1.6242 1.6242 1.7365 1.7365 7.2946 7.2946 7.3531 7.3531 8.5621 8.5621 8.6492 8.6492 k = 0.5000 0.0096 0.5988 ( 9038 PWs) bands (ev): -16.8548 -16.8548 -8.5302 -8.5302 -5.6885 -5.6885 -4.3684 -4.3684 -4.2033 -4.2033 0.8044 0.8044 1.6232 1.6232 1.7359 1.7359 7.2960 7.2960 7.3544 7.3544 8.5641 8.5641 8.6522 8.6522 k = 0.5000 0.0192 0.5852 ( 9038 PWs) bands (ev): -16.8548 -16.8548 -8.5308 -8.5308 -5.6877 -5.6877 -4.3667 -4.3667 -4.2028 -4.2028 0.8023 0.8023 1.6200 1.6200 1.7341 1.7341 7.3000 7.3000 7.3583 7.3583 8.5702 8.5702 8.6612 8.6612 k = 0.5000 0.0289 0.5715 ( 9038 PWs) bands (ev): -16.8549 -16.8549 -8.5317 -8.5317 -5.6862 -5.6862 -4.3638 -4.3638 -4.2021 -4.2021 0.7988 0.7988 1.6147 1.6147 1.7312 1.7312 7.3065 7.3065 7.3650 7.3650 8.5803 8.5803 8.6760 8.6760 k = 0.5000 0.0385 0.5579 ( 9044 PWs) bands (ev): -16.8550 -16.8550 -8.5330 -8.5330 -5.6842 -5.6842 -4.3598 -4.3598 -4.2011 -4.2011 0.7939 0.7939 1.6074 1.6074 1.7273 1.7273 7.3153 7.3153 7.3746 7.3746 8.5942 8.5942 8.6965 8.6965 k = 0.5000 0.0481 0.5443 ( 9034 PWs) bands (ev): -16.8551 -16.8551 -8.5346 -8.5346 -5.6817 -5.6817 -4.3548 -4.3548 -4.1998 -4.1998 0.7876 0.7876 1.5982 1.5982 1.7223 1.7223 7.3261 7.3261 7.3874 7.3874 8.6118 8.6118 8.7226 8.7226 k = 0.5000 0.0577 0.5307 ( 9036 PWs) bands (ev): -16.8552 -16.8552 -8.5365 -8.5365 -5.6787 -5.6787 -4.3487 -4.3487 -4.1983 -4.1983 0.7801 0.7801 1.5872 1.5872 1.7165 1.7165 7.3384 7.3384 7.4037 7.4037 8.6327 8.6327 8.7540 8.7540 k = 0.5000 0.0674 0.5171 ( 9048 PWs) bands (ev): -16.8553 -16.8553 -8.5387 -8.5387 -5.6752 -5.6752 -4.3416 -4.3416 -4.1965 -4.1965 0.7712 0.7712 1.5745 1.5745 1.7098 1.7098 7.3521 7.3521 7.4234 7.4234 8.6568 8.6568 8.7902 8.7902 k = 0.5000 0.0770 0.5035 ( 9050 PWs) bands (ev): -16.8555 -16.8555 -8.5411 -8.5411 -5.6713 -5.6713 -4.3337 -4.3337 -4.1945 -4.1945 0.7612 0.7612 1.5604 1.5604 1.7024 1.7024 7.3669 7.3669 7.4467 7.4467 8.6835 8.6835 8.8309 8.8309 k = 0.5000 0.0866 0.4899 ( 9048 PWs) bands (ev): -16.8557 -16.8557 -8.5438 -8.5438 -5.6671 -5.6671 -4.3249 -4.3249 -4.1922 -4.1922 0.7499 0.7499 1.5449 1.5449 1.6943 1.6943 7.3829 7.3829 7.4734 7.4734 8.7124 8.7124 8.8753 8.8753 k = 0.5000 0.0962 0.4763 ( 9040 PWs) bands (ev): -16.8559 -16.8559 -8.5467 -8.5467 -5.6625 -5.6625 -4.3155 -4.3155 -4.1897 -4.1897 0.7376 0.7376 1.5284 1.5284 1.6858 1.6858 7.4000 7.4000 7.5031 7.5031 8.7430 8.7430 8.9225 8.9225 k = 0.5000 0.1058 0.4627 ( 9040 PWs) bands (ev): -16.8561 -16.8561 -8.5498 -8.5498 -5.6576 -5.6576 -4.3054 -4.3054 -4.1870 -4.1870 0.7243 0.7243 1.5111 1.5111 1.6768 1.6768 7.4181 7.4181 7.5357 7.5357 8.7748 8.7748 8.9711 8.9711 k = 0.5000 0.1155 0.4491 ( 9038 PWs) bands (ev): -16.8563 -16.8563 -8.5530 -8.5530 -5.6525 -5.6525 -4.2948 -4.2948 -4.1841 -4.1841 0.7102 0.7102 1.4931 1.4931 1.6675 1.6675 7.4373 7.4373 7.5708 7.5708 8.8069 8.8069 9.0191 9.0191 k = 0.5000 0.1251 0.4355 ( 9038 PWs) bands (ev): -16.8565 -16.8565 -8.5563 -8.5563 -5.6473 -5.6473 -4.2837 -4.2837 -4.1811 -4.1811 0.6952 0.6952 1.4748 1.4748 1.6579 1.6579 7.4574 7.4574 7.6079 7.6079 8.8388 8.8388 9.0629 9.0629 k = 0.5000 0.1347 0.4219 ( 9042 PWs) bands (ev): -16.8568 -16.8568 -8.5597 -8.5597 -5.6419 -5.6419 -4.2725 -4.2725 -4.1779 -4.1779 0.6797 0.6797 1.4564 1.4564 1.6483 1.6483 7.4783 7.4783 7.6468 7.6468 8.8696 8.8696 9.0974 9.0974 k = 0.5000 0.1443 0.4082 ( 9044 PWs) bands (ev): -16.8570 -16.8570 -8.5631 -8.5631 -5.6366 -5.6366 -4.2610 -4.2610 -4.1746 -4.1746 0.6637 0.6637 1.4380 1.4380 1.6386 1.6386 7.4999 7.4999 7.6869 7.6869 8.8985 8.8985 9.1176 9.1176 k = 0.5000 0.1540 0.3946 ( 9044 PWs) bands (ev): -16.8572 -16.8572 -8.5665 -8.5665 -5.6312 -5.6312 -4.2496 -4.2496 -4.1712 -4.1712 0.6474 0.6474 1.4199 1.4199 1.6290 1.6290 7.5220 7.5220 7.7279 7.7279 8.9250 8.9250 9.1217 9.1217 k = 0.5000 0.1636 0.3810 ( 9040 PWs) bands (ev): -16.8575 -16.8575 -8.5698 -8.5698 -5.6259 -5.6259 -4.2383 -4.2383 -4.1677 -4.1677 0.6310 0.6310 1.4023 1.4023 1.6196 1.6196 7.5443 7.5443 7.7691 7.7691 8.9483 8.9483 9.1136 9.1136 k = 0.5000 0.1732 0.3674 ( 9036 PWs) bands (ev): -16.8577 -16.8577 -8.5730 -8.5730 -5.6208 -5.6208 -4.2273 -4.2273 -4.1641 -4.1641 0.6147 0.6147 1.3853 1.3853 1.6105 1.6105 7.5666 7.5666 7.8100 7.8100 8.9682 8.9682 9.0990 9.0990 k = 0.5000 0.1828 0.3538 ( 9038 PWs) bands (ev): -16.8579 -16.8579 -8.5762 -8.5762 -5.6158 -5.6158 -4.2167 -4.2167 -4.1605 -4.1605 0.5987 0.5987 1.3692 1.3692 1.6017 1.6017 7.5887 7.5887 7.8499 7.8499 8.9846 8.9846 9.0825 9.0825 k = 0.5000 0.1925 0.3402 ( 9036 PWs) bands (ev): -16.8581 -16.8581 -8.5791 -8.5791 -5.6111 -5.6111 -4.2068 -4.2068 -4.1569 -4.1569 0.5832 0.5832 1.3540 1.3540 1.5934 1.5934 7.6102 7.6102 7.8884 7.8884 8.9976 8.9976 9.0670 9.0670 k = 0.5000 0.2021 0.3266 ( 9046 PWs) bands (ev): -16.8583 -16.8583 -8.5819 -8.5819 -5.6067 -5.6067 -4.1976 -4.1976 -4.1532 -4.1532 0.5684 0.5684 1.3399 1.3399 1.5857 1.5857 7.6309 7.6309 7.9246 7.9246 9.0075 9.0075 9.0543 9.0543 k = 0.5000 0.2117 0.3130 ( 9032 PWs) bands (ev): -16.8585 -16.8585 -8.5845 -8.5845 -5.6026 -5.6026 -4.1893 -4.1893 -4.1494 -4.1494 0.5545 0.5545 1.3270 1.3270 1.5785 1.5785 7.6503 7.6503 7.9581 7.9581 9.0147 9.0147 9.0452 9.0452 k = 0.5000 0.2213 0.2994 ( 9032 PWs) bands (ev): -16.8587 -16.8587 -8.5869 -8.5869 -5.5989 -5.5989 -4.1821 -4.1821 -4.1457 -4.1457 0.5417 0.5417 1.3153 1.3153 1.5721 1.5721 7.6683 7.6683 7.9883 7.9883 9.0196 9.0196 9.0401 9.0401 k = 0.5000 0.2309 0.2858 ( 9042 PWs) bands (ev): -16.8588 -16.8588 -8.5889 -8.5889 -5.5956 -5.5956 -4.1759 -4.1759 -4.1420 -4.1420 0.5302 0.5302 1.3051 1.3051 1.5663 1.5663 7.6845 7.6845 8.0148 8.0148 9.0229 9.0229 9.0388 9.0388 k = 0.5000 0.2406 0.2722 ( 9036 PWs) bands (ev): -16.8589 -16.8589 -8.5907 -8.5907 -5.5928 -5.5928 -4.1709 -4.1709 -4.1384 -4.1384 0.5202 0.5202 1.2964 1.2964 1.5614 1.5614 7.6987 7.6987 8.0373 8.0373 9.0260 9.0260 9.0397 9.0397 k = 0.5000 0.2502 0.2586 ( 9038 PWs) bands (ev): -16.8590 -16.8590 -8.5922 -8.5922 -5.5904 -5.5904 -4.1670 -4.1670 -4.1352 -4.1352 0.5117 0.5117 1.2891 1.2891 1.5573 1.5573 7.7106 7.7106 8.0556 8.0556 9.0295 9.0295 9.0415 9.0415 k = 0.5000 0.2598 0.2449 ( 9046 PWs) bands (ev): -16.8591 -16.8591 -8.5934 -8.5934 -5.5886 -5.5886 -4.1640 -4.1640 -4.1325 -4.1325 0.5050 0.5050 1.2834 1.2834 1.5541 1.5541 7.7201 7.7201 8.0698 8.0698 9.0332 9.0332 9.0436 9.0436 k = 0.5000 0.2694 0.2313 ( 9028 PWs) bands (ev): -16.8592 -16.8592 -8.5942 -8.5942 -5.5872 -5.5872 -4.1620 -4.1620 -4.1304 -4.1304 0.5002 0.5002 1.2793 1.2793 1.5517 1.5517 7.7269 7.7269 8.0798 8.0798 9.0365 9.0365 9.0455 9.0455 k = 0.5000 0.2791 0.2177 ( 9020 PWs) bands (ev): -16.8592 -16.8592 -8.5948 -8.5948 -5.5864 -5.5864 -4.1608 -4.1608 -4.1291 -4.1291 0.4972 0.4972 1.2769 1.2769 1.5503 1.5503 7.7311 7.7311 8.0858 8.0858 9.0387 9.0387 9.0469 9.0469 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -16.8592 -16.8592 -8.5949 -8.5949 -5.5861 -5.5861 -4.1604 -4.1604 -4.1287 -4.1287 0.4962 0.4962 1.2760 1.2760 1.5499 1.5499 7.7325 7.7325 8.0877 8.0877 9.0394 9.0394 9.0475 9.0475 k = 0.5000 0.2887 0.2041 ( 9030 PWs) bands (ev): -16.8592 -16.8592 -8.5949 -8.5949 -5.5861 -5.5861 -4.1604 -4.1604 -4.1287 -4.1287 0.4962 0.4962 1.2760 1.2760 1.5499 1.5499 7.7325 7.7325 8.0877 8.0877 9.0394 9.0394 9.0475 9.0475 k = 0.4952 0.2859 0.2198 ( 9025 PWs) bands (ev): -16.8592 -16.8592 -8.5948 -8.5948 -5.5864 -5.5864 -4.1608 -4.1608 -4.1291 -4.1291 0.4972 0.4972 1.2769 1.2769 1.5503 1.5503 7.7311 7.7311 8.0858 8.0858 9.0387 9.0387 9.0469 9.0469 k = 0.4904 0.2831 0.2355 ( 9026 PWs) bands (ev): -16.8592 -16.8592 -8.5942 -8.5942 -5.5872 -5.5872 -4.1620 -4.1620 -4.1304 -4.1304 0.5002 0.5002 1.2793 1.2793 1.5517 1.5517 7.7269 7.7269 8.0798 8.0798 9.0365 9.0365 9.0456 9.0456 k = 0.4856 0.2803 0.2512 ( 9033 PWs) bands (ev): -16.8591 -16.8591 -8.5934 -8.5934 -5.5886 -5.5886 -4.1640 -4.1640 -4.1325 -4.1325 0.5050 0.5050 1.2834 1.2834 1.5540 1.5540 7.7200 7.7200 8.0699 8.0699 9.0329 9.0329 9.0438 9.0438 k = 0.4808 0.2776 0.2669 ( 9042 PWs) bands (ev): -16.8590 -16.8590 -8.5922 -8.5922 -5.5904 -5.5904 -4.1670 -4.1670 -4.1352 -4.1352 0.5117 0.5117 1.2891 1.2891 1.5573 1.5573 7.7104 7.7104 8.0561 8.0561 9.0284 9.0284 9.0423 9.0423 k = 0.4760 0.2748 0.2826 ( 9044 PWs) bands (ev): -16.8589 -16.8589 -8.5907 -8.5907 -5.5928 -5.5928 -4.1709 -4.1709 -4.1385 -4.1385 0.5201 0.5201 1.2963 1.2963 1.5614 1.5614 7.6978 7.6978 8.0389 8.0389 9.0233 9.0233 9.0413 9.0413 k = 0.4712 0.2720 0.2983 ( 9046 PWs) bands (ev): -16.8588 -16.8588 -8.5889 -8.5889 -5.5956 -5.5956 -4.1758 -4.1758 -4.1420 -4.1420 0.5302 0.5302 1.3051 1.3051 1.5663 1.5663 7.6819 7.6819 8.0192 8.0192 9.0183 9.0183 9.0406 9.0407 k = 0.4663 0.2692 0.3140 ( 9039 PWs) bands (ev): -16.8587 -16.8587 -8.5869 -8.5869 -5.5989 -5.5989 -4.1819 -4.1819 -4.1458 -4.1458 0.5417 0.5417 1.3153 1.3153 1.5720 1.5720 7.6621 7.6621 7.9984 7.9984 9.0137 9.0137 9.0398 9.0398 k = 0.4615 0.2665 0.3297 ( 9033 PWs) bands (ev): -16.8585 -16.8585 -8.5845 -8.5845 -5.6026 -5.6026 -4.1890 -4.1890 -4.1497 -4.1497 0.5545 0.5545 1.3269 1.3269 1.5785 1.5785 7.6375 7.6375 7.9783 7.9783 9.0101 9.0101 9.0377 9.0377 k = 0.4567 0.2637 0.3454 ( 9043 PWs) bands (ev): -16.8583 -16.8583 -8.5820 -8.5820 -5.6067 -5.6067 -4.1971 -4.1971 -4.1536 -4.1536 0.5685 0.5685 1.3397 1.3397 1.5856 1.5856 7.6073 7.6073 7.9609 7.9609 9.0074 9.0074 9.0335 9.0335 k = 0.4519 0.2609 0.3611 ( 9043 PWs) bands (ev): -16.8581 -16.8581 -8.5792 -8.5792 -5.6111 -5.6111 -4.2060 -4.2060 -4.1576 -4.1576 0.5834 0.5834 1.3538 1.3538 1.5933 1.5933 7.5708 7.5708 7.9479 7.9479 9.0049 9.0049 9.0271 9.0271 k = 0.4471 0.2581 0.3768 ( 9041 PWs) bands (ev): -16.8579 -16.8579 -8.5762 -8.5762 -5.6158 -5.6158 -4.2156 -4.2156 -4.1617 -4.1617 0.5991 0.5991 1.3689 1.3689 1.6015 1.6015 7.5282 7.5282 7.9406 7.9406 8.9982 8.9982 9.0223 9.0223 k = 0.4423 0.2554 0.3925 ( 9041 PWs) bands (ev): -16.8577 -16.8577 -8.5731 -8.5731 -5.6207 -5.6207 -4.2257 -4.2257 -4.1658 -4.1658 0.6154 0.6154 1.3850 1.3850 1.6101 1.6101 7.4799 7.4799 7.9393 7.9393 8.9825 8.9825 9.0238 9.0238 k = 0.4375 0.2526 0.4082 ( 9049 PWs) bands (ev): -16.8575 -16.8575 -8.5698 -8.5698 -5.6259 -5.6259 -4.2362 -4.2362 -4.1699 -4.1699 0.6322 0.6322 1.4019 1.4019 1.6191 1.6191 7.4269 7.4269 7.9441 7.9441 8.9596 8.9596 9.0304 9.0304 k = 0.4327 0.2498 0.4240 ( 9041 PWs) bands (ev): -16.8572 -16.8572 -8.5664 -8.5664 -5.6311 -5.6311 -4.2469 -4.2469 -4.1741 -4.1741 0.6493 0.6493 1.4195 1.4195 1.6282 1.6282 7.3703 7.3703 7.9548 7.9548 8.9321 8.9321 9.0407 9.0407 k = 0.4279 0.2470 0.4397 ( 9050 PWs) bands (ev): -16.8570 -16.8570 -8.5630 -8.5630 -5.6365 -5.6365 -4.2576 -4.2576 -4.1784 -4.1784 0.6664 0.6664 1.4376 1.4376 1.6374 1.6374 7.3112 7.3112 7.9711 7.9711 8.9018 8.9018 9.0543 9.0543 k = 0.4231 0.2443 0.4554 ( 9056 PWs) bands (ev): -16.8568 -16.8568 -8.5596 -8.5596 -5.6419 -5.6419 -4.2682 -4.2682 -4.1826 -4.1826 0.6835 0.6835 1.4561 1.4561 1.6466 1.6466 7.2504 7.2504 7.9927 7.9927 8.8705 8.8705 9.0711 9.0711 k = 0.4183 0.2415 0.4711 ( 9054 PWs) bands (ev): -16.8566 -16.8566 -8.5562 -8.5562 -5.6472 -5.6472 -4.2787 -4.2787 -4.1869 -4.1869 0.7005 0.7005 1.4749 1.4749 1.6555 1.6555 7.1887 7.1887 8.0193 8.0193 8.8398 8.8398 9.0911 9.0911 k = 0.4135 0.2387 0.4868 ( 9056 PWs) bands (ev): -16.8563 -16.8563 -8.5528 -8.5528 -5.6525 -5.6525 -4.2888 -4.2888 -4.1912 -4.1912 0.7172 0.7172 1.4937 1.4937 1.6642 1.6642 7.1268 7.1268 8.0508 8.0508 8.8109 8.8109 9.1142 9.1142 k = 0.4087 0.2359 0.5025 ( 9056 PWs) bands (ev): -16.8561 -16.8561 -8.5495 -8.5495 -5.6576 -5.6576 -4.2984 -4.2984 -4.1954 -4.1954 0.7334 0.7334 1.5125 1.5125 1.6724 1.6724 7.0652 7.0652 8.0870 8.0870 8.7851 8.7851 9.1402 9.1402 k = 0.4038 0.2332 0.5182 ( 9054 PWs) bands (ev): -16.8559 -16.8559 -8.5463 -8.5463 -5.6624 -5.6624 -4.3075 -4.3075 -4.1996 -4.1996 0.7492 0.7492 1.5311 1.5311 1.6801 1.6801 7.0043 7.0043 8.1275 8.1275 8.7633 8.7633 9.1672 9.1672 k = 0.3990 0.2304 0.5339 ( 9053 PWs) bands (ev): -16.8558 -16.8558 -8.5432 -8.5432 -5.6671 -5.6671 -4.3159 -4.3159 -4.2037 -4.2037 0.7644 0.7644 1.5492 1.5492 1.6871 1.6871 6.9445 6.9445 8.1721 8.1721 8.7459 8.7459 9.1532 9.1532 k = 0.3942 0.2276 0.5496 ( 9056 PWs) bands (ev): -16.8556 -16.8556 -8.5404 -8.5404 -5.6714 -5.6714 -4.3236 -4.3236 -4.2078 -4.2078 0.7789 0.7789 1.5668 1.5668 1.6935 1.6935 6.8863 6.8863 8.2205 8.2205 8.7332 8.7332 9.0910 9.0910 k = 0.3894 0.2248 0.5653 ( 9062 PWs) bands (ev): -16.8555 -16.8555 -8.5377 -8.5377 -5.6754 -5.6754 -4.3305 -4.3305 -4.2116 -4.2116 0.7927 0.7927 1.5835 1.5835 1.6994 1.6994 6.8297 6.8297 8.2723 8.2723 8.7247 8.7247 9.0282 9.0282 k = 0.3846 0.2221 0.5810 ( 9054 PWs) bands (ev): -16.8554 -16.8554 -8.5352 -8.5352 -5.6790 -5.6790 -4.3365 -4.3365 -4.2154 -4.2154 0.8056 0.8056 1.5990 1.5990 1.7049 1.7049 6.7751 6.7751 8.3265 8.3265 8.7185 8.7185 8.9698 8.9698 k = 0.3798 0.2193 0.5967 ( 9052 PWs) bands (ev): -16.8553 -16.8553 -8.5329 -8.5329 -5.6821 -5.6821 -4.3416 -4.3416 -4.2189 -4.2189 0.8176 0.8176 1.6130 1.6130 1.7103 1.7103 6.7227 6.7227 8.3817 8.3817 8.7104 8.7104 8.9220 8.9220 k = 0.3750 0.2165 0.6124 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.6250-0.0722 0.4082 ( 9054 PWs) bands (ev): -16.8552 -16.8552 -8.5309 -8.5309 -5.6848 -5.6848 -4.3458 -4.3458 -4.2223 -4.2223 0.8287 0.8287 1.6249 1.6249 1.7161 1.7161 6.6727 6.6727 8.4343 8.4343 8.6949 8.6949 8.8943 8.8943 k = 0.6167-0.0866 0.4082 ( 9046 PWs) bands (ev): -16.8551 -16.8551 -8.5277 -8.5277 -5.6890 -5.6890 -4.3519 -4.3519 -4.2279 -4.2279 0.8469 0.8469 1.6419 1.6419 1.7286 1.7286 6.5900 6.5900 8.5155 8.5155 8.6411 8.6411 8.8937 8.8937 k = 0.6083-0.1010 0.4082 ( 9052 PWs) bands (ev): -16.8551 -16.8551 -8.5245 -8.5245 -5.6931 -5.6931 -4.3578 -4.3578 -4.2333 -4.2333 0.8646 0.8646 1.6558 1.6558 1.7450 1.7450 6.5115 6.5115 8.5262 8.5262 8.6351 8.6351 8.9205 8.9205 k = 0.6000-0.1155 0.4082 ( 9050 PWs) bands (ev): -16.8551 -16.8551 -8.5214 -8.5214 -5.6970 -5.6970 -4.3634 -4.3634 -4.2384 -4.2384 0.8817 0.8817 1.6668 1.6668 1.7646 1.7646 6.4375 6.4375 8.4456 8.4456 8.7174 8.7174 8.9550 8.9550 k = 0.5917-0.1299 0.4082 ( 9054 PWs) bands (ev): -16.8550 -16.8550 -8.5184 -8.5184 -5.7007 -5.7007 -4.3687 -4.3687 -4.2433 -4.2433 0.8980 0.8980 1.6756 1.6756 1.7862 1.7862 6.3683 6.3683 8.3588 8.3588 8.8089 8.8089 8.9912 8.9912 k = 0.5833-0.1443 0.4082 ( 9054 PWs) bands (ev): -16.8550 -16.8550 -8.5156 -8.5156 -5.7042 -5.7042 -4.3735 -4.3735 -4.2479 -4.2479 0.9133 0.9133 1.6829 1.6829 1.8088 1.8088 6.3041 6.3041 8.2752 8.2752 8.9000 8.9000 8.9858 8.9858 k = 0.5750-0.1588 0.4082 ( 9046 PWs) bands (ev): -16.8550 -16.8550 -8.5129 -8.5129 -5.7075 -5.7075 -4.3781 -4.3781 -4.2522 -4.2522 0.9276 0.9276 1.6893 1.6893 1.8313 1.8313 6.2451 6.2451 8.1968 8.1968 8.9097 8.9097 9.0014 9.0014 k = 0.5667-0.1732 0.4082 ( 9056 PWs) bands (ev): -16.8550 -16.8550 -8.5104 -8.5104 -5.7104 -5.7104 -4.3821 -4.3821 -4.2561 -4.2561 0.9406 0.9406 1.6950 1.6950 1.8532 1.8532 6.1917 6.1917 8.1249 8.1249 8.8515 8.8515 9.0704 9.0704 k = 0.5583-0.1876 0.4082 ( 9052 PWs) bands (ev): -16.8550 -16.8550 -8.5082 -8.5082 -5.7131 -5.7131 -4.3858 -4.3858 -4.2596 -4.2596 0.9523 0.9523 1.7001 1.7001 1.8738 1.8738 6.1440 6.1440 8.0600 8.0600 8.7978 8.7978 9.1071 9.1071 k = 0.5500-0.2021 0.4082 ( 9032 PWs) bands (ev): -16.8550 -16.8550 -8.5062 -8.5062 -5.7155 -5.7155 -4.3890 -4.3890 -4.2627 -4.2627 0.9625 0.9625 1.7046 1.7046 1.8926 1.8926 6.1023 6.1023 8.0029 8.0029 8.7506 8.7506 9.1338 9.1338 k = 0.5417-0.2165 0.4082 ( 9036 PWs) bands (ev): -16.8551 -16.8551 -8.5045 -8.5045 -5.7175 -5.7175 -4.3918 -4.3918 -4.2653 -4.2653 0.9713 0.9713 1.7085 1.7085 1.9092 1.9092 6.0666 6.0666 7.9539 7.9539 8.7103 8.7103 9.1556 9.1556 k = 0.5333-0.2309 0.4082 ( 9034 PWs) bands (ev): -16.8551 -16.8551 -8.5031 -8.5031 -5.7192 -5.7192 -4.3940 -4.3940 -4.2675 -4.2675 0.9786 0.9786 1.7119 1.7119 1.9233 1.9233 6.0371 6.0371 7.9133 7.9133 8.6771 8.6771 9.1735 9.1735 k = 0.5250-0.2454 0.4082 ( 9026 PWs) bands (ev): -16.8551 -16.8551 -8.5019 -8.5019 -5.7205 -5.7205 -4.3958 -4.3958 -4.2693 -4.2693 0.9842 0.9842 1.7145 1.7145 1.9346 1.9346 6.0141 6.0141 7.8815 7.8815 8.6512 8.6512 9.1874 9.1874 k = 0.5167-0.2598 0.4082 ( 9026 PWs) bands (ev): -16.8551 -16.8551 -8.5011 -8.5011 -5.7214 -5.7214 -4.3971 -4.3971 -4.2705 -4.2705 0.9883 0.9883 1.7165 1.7165 1.9428 1.9428 5.9976 5.9976 7.8586 7.8586 8.6325 8.6325 9.1973 9.1973 k = 0.5083-0.2742 0.4082 ( 9012 PWs) bands (ev): -16.8551 -16.8551 -8.5006 -8.5006 -5.7220 -5.7220 -4.3979 -4.3979 -4.2712 -4.2712 0.9907 0.9907 1.7177 1.7177 1.9478 1.9478 5.9876 5.9876 7.8448 7.8448 8.6213 8.6213 9.2033 9.2033 k = 0.5000-0.2887 0.4082 ( 9024 PWs) bands (ev): -16.8551 -16.8551 -8.5004 -8.5004 -5.7222 -5.7222 -4.3981 -4.3981 -4.2715 -4.2715 0.9916 0.9916 1.7181 1.7181 1.9495 1.9495 5.9843 5.9843 7.8402 7.8402 8.6176 8.6176 9.2053 9.2053 Writing output data file CsI.save init_run : 1.11s CPU 0.64s WALL ( 1 calls) electrons : 282.82s CPU 202.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.09s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 282.82s CPU 201.99s 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 0.01s WALL ( 1 calls) newd : 0.56s CPU 0.29s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.28s WALL ( 280 calls) cegterg : 254.88s CPU 185.96s WALL ( 497 calls) Called by sum_band: Called by *egterg: h_psi : 176.70s CPU 117.22s WALL ( 7971 calls) s_psi : 2.17s CPU 1.44s WALL ( 7971 calls) g_psi : 0.20s CPU 0.13s WALL ( 7194 calls) cdiaghg : 79.14s CPU 64.78s WALL ( 7474 calls) cegterg:over : 7.29s CPU 5.58s WALL ( 7194 calls) cegterg:upda : 5.19s CPU 3.80s WALL ( 7194 calls) cegterg:last : 2.67s CPU 2.10s WALL ( 1337 calls) cdiaghg:chol : 3.24s CPU 2.71s WALL ( 7474 calls) cdiaghg:inve : 0.66s CPU 0.58s WALL ( 7474 calls) cdiaghg:para : 6.33s CPU 5.41s WALL ( 14948 calls) Called by h_psi: h_psi:vloc : 166.43s CPU 110.09s WALL ( 7971 calls) h_psi:vnl : 10.18s CPU 7.03s WALL ( 7971 calls) add_vuspsi : 5.97s CPU 4.02s WALL ( 7971 calls) General routines calbec : 4.18s CPU 2.99s WALL ( 7971 calls) fft : 0.07s CPU 0.04s WALL ( 15 calls) fftw : 163.15s CPU 107.72s WALL ( 375036 calls) davcio : 0.24s CPU 0.38s WALL ( 560 calls) Parallel routines fft_scatter : 114.29s CPU 79.44s WALL ( 375051 calls) PWSCF : 5m 8.66s CPU 4m 0.04s WALL This run was terminated on: 4: 2:59 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=