Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:10:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: ./La2O3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 1708 819 126 Max 39 24 7 1715 836 135 Sum 1237 757 223 54799 26513 4259 bravais-lattice index = 14 lattice parameter (alat) = 7.4455 a.u. unit-cell volume = 556.1348 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.445520 celldm(2)= 1.000000 celldm(3)= 1.555838 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.555838 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.642741 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) La 3.00 138.90550 La( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 343 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 0.0061420 -0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 0.0122841 -0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 0.0184261 -0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 0.0245681 -0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 0.0307101 -0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 0.0368521 -0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 0.0429942 -0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 0.0491362 -0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0552782 -0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 0.0614202 -0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 0.0675623 -0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 0.0737043 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 0.0798463 -0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 0.0859883 -0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 0.0921304 -0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 0.0982724 -0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 0.1044144 -0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.1105564 -0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 0.1166985 -0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 0.1228405 -0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 0.1289825 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.1351245 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 0.1412666 -0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.1474086 -0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.1535506 -0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 0.1596926 -0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 0.1658347 -0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 0.1719767 -0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 0.1781187 -0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 0.1842607 -0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 0.1904027 -0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.1965448 -0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 0.2026868 -0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 0.2088288 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 0.2149708 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.2211129 -0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.2272549 -0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 0.2333969 -0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.2395389 -0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 0.2456810 -0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 0.2518230 -0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 0.2579650 -0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 0.2641070 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.2702491 -0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 0.2763911 -0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 0.2825331 -0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.2993668 -0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.3100585 -0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.3207502 -0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.3314418 -0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.3421335 -0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.3528252 -0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.3635168 -0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.3742085 -0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.3849002 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.3955918 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.4062835 -0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.4169752 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.4276669 -0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.4383585 -0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.4490502 -0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.4597419 -0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.4704335 -0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.4811252 -0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.4918169 -0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.5025086 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.5132002 -0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.5238919 -0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.5345836 -0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.5452753 -0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.5559669 -0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.5666586 -0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.5666586 -0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.5559669 -0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.5452752 -0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.5345836 -0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.5238919 -0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.5132002 -0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.5025086 -0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.4918169 -0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.4811252 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.4704336 -0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.4597419 -0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.4490502 -0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.4383585 -0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.4276669 -0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.4169752 -0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.4062835 -0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.3955918 -0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.3742085 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.3635168 -0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.3528252 -0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.3421335 -0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.3314418 -0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.3207502 -0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.3100585 -0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.2993668 -0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.2779835 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.2672918 -0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.2566001 -0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.2459085 -0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.2352168 -0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.2245251 -0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.2138334 -0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.2031418 -0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1817584 -0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.1710667 -0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.1603751 -0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.1496834 -0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.1389917 -0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.1283001 -0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.1176084 -0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.1069167 -0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0962251 -0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0855334 -0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0748417 -0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0641500 -0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0534584 -0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0427667 -0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0320750 -0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0213833 -0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0106917 -0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0123604), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0247208), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0370812), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0494416), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0618020), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.0741624), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.0865228), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.0988832), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1112436), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1236040), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.1359644), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.1483248), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.1606852), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.1730456), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.1854059), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.1977663), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.2101267), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.2224871), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.2348475), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.2472079), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.2595683), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.2719287), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.2842891), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.2966495), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.3090099), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.3213703), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.3213703), wk = 0.0029155 k( 160) = ( 0.0106383 0.0061420 0.3213703), wk = 0.0029155 k( 161) = ( 0.0212766 0.0122841 0.3213703), wk = 0.0029155 k( 162) = ( 0.0319149 0.0184261 0.3213703), wk = 0.0029155 k( 163) = ( 0.0425532 0.0245681 0.3213703), wk = 0.0029155 k( 164) = ( 0.0531915 0.0307101 0.3213703), wk = 0.0029155 k( 165) = ( 0.0638298 0.0368521 0.3213703), wk = 0.0029155 k( 166) = ( 0.0744681 0.0429942 0.3213703), wk = 0.0029155 k( 167) = ( 0.0851064 0.0491362 0.3213703), wk = 0.0029155 k( 168) = ( 0.0957447 0.0552782 0.3213703), wk = 0.0029155 k( 169) = ( 0.1063830 0.0614202 0.3213703), wk = 0.0029155 k( 170) = ( 0.1170213 0.0675623 0.3213703), wk = 0.0029155 k( 171) = ( 0.1276596 0.0737043 0.3213703), wk = 0.0029155 k( 172) = ( 0.1382979 0.0798463 0.3213703), wk = 0.0029155 k( 173) = ( 0.1489362 0.0859883 0.3213703), wk = 0.0029155 k( 174) = ( 0.1595745 0.0921304 0.3213703), wk = 0.0029155 k( 175) = ( 0.1702128 0.0982724 0.3213703), wk = 0.0029155 k( 176) = ( 0.1808511 0.1044144 0.3213703), wk = 0.0029155 k( 177) = ( 0.1914894 0.1105564 0.3213703), wk = 0.0029155 k( 178) = ( 0.2021277 0.1166985 0.3213703), wk = 0.0029155 k( 179) = ( 0.2127660 0.1228405 0.3213703), wk = 0.0029155 k( 180) = ( 0.2234043 0.1289825 0.3213703), wk = 0.0029155 k( 181) = ( 0.2340425 0.1351245 0.3213703), wk = 0.0029155 k( 182) = ( 0.2446809 0.1412666 0.3213703), wk = 0.0029155 k( 183) = ( 0.2553191 0.1474086 0.3213703), wk = 0.0029155 k( 184) = ( 0.2659574 0.1535506 0.3213703), wk = 0.0029155 k( 185) = ( 0.2765957 0.1596926 0.3213703), wk = 0.0029155 k( 186) = ( 0.2872340 0.1658347 0.3213703), wk = 0.0029155 k( 187) = ( 0.2978723 0.1719767 0.3213703), wk = 0.0029155 k( 188) = ( 0.3085106 0.1781187 0.3213703), wk = 0.0029155 k( 189) = ( 0.3191489 0.1842607 0.3213703), wk = 0.0029155 k( 190) = ( 0.3297872 0.1904027 0.3213703), wk = 0.0029155 k( 191) = ( 0.3404255 0.1965448 0.3213703), wk = 0.0029155 k( 192) = ( 0.3510638 0.2026868 0.3213703), wk = 0.0029155 k( 193) = ( 0.3617021 0.2088288 0.3213703), wk = 0.0029155 k( 194) = ( 0.3723404 0.2149708 0.3213703), wk = 0.0029155 k( 195) = ( 0.3829787 0.2211129 0.3213703), wk = 0.0029155 k( 196) = ( 0.3936170 0.2272549 0.3213703), wk = 0.0029155 k( 197) = ( 0.4042553 0.2333969 0.3213703), wk = 0.0029155 k( 198) = ( 0.4148936 0.2395389 0.3213703), wk = 0.0029155 k( 199) = ( 0.4255319 0.2456810 0.3213703), wk = 0.0029155 k( 200) = ( 0.4361702 0.2518230 0.3213703), wk = 0.0029155 k( 201) = ( 0.4468085 0.2579650 0.3213703), wk = 0.0029155 k( 202) = ( 0.4574468 0.2641070 0.3213703), wk = 0.0029155 k( 203) = ( 0.4680851 0.2702491 0.3213703), wk = 0.0029155 k( 204) = ( 0.4787234 0.2763911 0.3213703), wk = 0.0029155 k( 205) = ( 0.4893617 0.2825331 0.3213703), wk = 0.0029155 k( 206) = ( 0.5000000 0.2886751 0.3213703), wk = 0.0029155 k( 207) = ( 0.5000000 0.2886751 0.3213703), wk = 0.0029155 k( 208) = ( 0.4938272 0.2993668 0.3213703), wk = 0.0029155 k( 209) = ( 0.4876543 0.3100585 0.3213703), wk = 0.0029155 k( 210) = ( 0.4814815 0.3207502 0.3213703), wk = 0.0029155 k( 211) = ( 0.4753086 0.3314418 0.3213703), wk = 0.0029155 k( 212) = ( 0.4691358 0.3421335 0.3213703), wk = 0.0029155 k( 213) = ( 0.4629630 0.3528252 0.3213703), wk = 0.0029155 k( 214) = ( 0.4567901 0.3635168 0.3213703), wk = 0.0029155 k( 215) = ( 0.4506173 0.3742085 0.3213703), wk = 0.0029155 k( 216) = ( 0.4444444 0.3849002 0.3213703), wk = 0.0029155 k( 217) = ( 0.4382716 0.3955918 0.3213703), wk = 0.0029155 k( 218) = ( 0.4320988 0.4062835 0.3213703), wk = 0.0029155 k( 219) = ( 0.4259259 0.4169752 0.3213703), wk = 0.0029155 k( 220) = ( 0.4197531 0.4276669 0.3213703), wk = 0.0029155 k( 221) = ( 0.4135802 0.4383585 0.3213703), wk = 0.0029155 k( 222) = ( 0.4074074 0.4490502 0.3213703), wk = 0.0029155 k( 223) = ( 0.4012346 0.4597419 0.3213703), wk = 0.0029155 k( 224) = ( 0.3950617 0.4704335 0.3213703), wk = 0.0029155 k( 225) = ( 0.3888889 0.4811252 0.3213703), wk = 0.0029155 k( 226) = ( 0.3827160 0.4918169 0.3213703), wk = 0.0029155 k( 227) = ( 0.3765432 0.5025086 0.3213703), wk = 0.0029155 k( 228) = ( 0.3703704 0.5132002 0.3213703), wk = 0.0029155 k( 229) = ( 0.3641975 0.5238919 0.3213703), wk = 0.0029155 k( 230) = ( 0.3580247 0.5345836 0.3213703), wk = 0.0029155 k( 231) = ( 0.3518519 0.5452753 0.3213703), wk = 0.0029155 k( 232) = ( 0.3456790 0.5559669 0.3213703), wk = 0.0029155 k( 233) = ( 0.3395062 0.5666586 0.3213703), wk = 0.0029155 k( 234) = ( 0.3333333 0.5773503 0.3213703), wk = 0.0029155 k( 235) = ( 0.3333333 0.5773503 0.3213703), wk = 0.0029155 k( 236) = ( 0.3271605 0.5666586 0.3213703), wk = 0.0029155 k( 237) = ( 0.3209877 0.5559669 0.3213703), wk = 0.0029155 k( 238) = ( 0.3148148 0.5452752 0.3213703), wk = 0.0029155 k( 239) = ( 0.3086420 0.5345836 0.3213703), wk = 0.0029155 k( 240) = ( 0.3024691 0.5238919 0.3213703), wk = 0.0029155 k( 241) = ( 0.2962963 0.5132002 0.3213703), wk = 0.0029155 k( 242) = ( 0.2901235 0.5025086 0.3213703), wk = 0.0029155 k( 243) = ( 0.2839506 0.4918169 0.3213703), wk = 0.0029155 k( 244) = ( 0.2777778 0.4811252 0.3213703), wk = 0.0029155 k( 245) = ( 0.2716049 0.4704336 0.3213703), wk = 0.0029155 k( 246) = ( 0.2654321 0.4597419 0.3213703), wk = 0.0029155 k( 247) = ( 0.2592593 0.4490502 0.3213703), wk = 0.0029155 k( 248) = ( 0.2530864 0.4383585 0.3213703), wk = 0.0029155 k( 249) = ( 0.2469136 0.4276669 0.3213703), wk = 0.0029155 k( 250) = ( 0.2407407 0.4169752 0.3213703), wk = 0.0029155 k( 251) = ( 0.2345679 0.4062835 0.3213703), wk = 0.0029155 k( 252) = ( 0.2283951 0.3955918 0.3213703), wk = 0.0029155 k( 253) = ( 0.2222222 0.3849002 0.3213703), wk = 0.0029155 k( 254) = ( 0.2160494 0.3742085 0.3213703), wk = 0.0029155 k( 255) = ( 0.2098765 0.3635168 0.3213703), wk = 0.0029155 k( 256) = ( 0.2037037 0.3528252 0.3213703), wk = 0.0029155 k( 257) = ( 0.1975309 0.3421335 0.3213703), wk = 0.0029155 k( 258) = ( 0.1913580 0.3314418 0.3213703), wk = 0.0029155 k( 259) = ( 0.1851852 0.3207502 0.3213703), wk = 0.0029155 k( 260) = ( 0.1790123 0.3100585 0.3213703), wk = 0.0029155 k( 261) = ( 0.1728395 0.2993668 0.3213703), wk = 0.0029155 k( 262) = ( 0.1666667 0.2886751 0.3213703), wk = 0.0029155 k( 263) = ( 0.1604938 0.2779835 0.3213703), wk = 0.0029155 k( 264) = ( 0.1543210 0.2672918 0.3213703), wk = 0.0029155 k( 265) = ( 0.1481482 0.2566001 0.3213703), wk = 0.0029155 k( 266) = ( 0.1419753 0.2459085 0.3213703), wk = 0.0029155 k( 267) = ( 0.1358025 0.2352168 0.3213703), wk = 0.0029155 k( 268) = ( 0.1296296 0.2245251 0.3213703), wk = 0.0029155 k( 269) = ( 0.1234568 0.2138334 0.3213703), wk = 0.0029155 k( 270) = ( 0.1172839 0.2031418 0.3213703), wk = 0.0029155 k( 271) = ( 0.1111111 0.1924501 0.3213703), wk = 0.0029155 k( 272) = ( 0.1049383 0.1817584 0.3213703), wk = 0.0029155 k( 273) = ( 0.0987654 0.1710667 0.3213703), wk = 0.0029155 k( 274) = ( 0.0925926 0.1603751 0.3213703), wk = 0.0029155 k( 275) = ( 0.0864198 0.1496834 0.3213703), wk = 0.0029155 k( 276) = ( 0.0802469 0.1389917 0.3213703), wk = 0.0029155 k( 277) = ( 0.0740741 0.1283001 0.3213703), wk = 0.0029155 k( 278) = ( 0.0679012 0.1176084 0.3213703), wk = 0.0029155 k( 279) = ( 0.0617284 0.1069167 0.3213703), wk = 0.0029155 k( 280) = ( 0.0555556 0.0962251 0.3213703), wk = 0.0029155 k( 281) = ( 0.0493827 0.0855334 0.3213703), wk = 0.0029155 k( 282) = ( 0.0432099 0.0748417 0.3213703), wk = 0.0029155 k( 283) = ( 0.0370370 0.0641500 0.3213703), wk = 0.0029155 k( 284) = ( 0.0308642 0.0534584 0.3213703), wk = 0.0029155 k( 285) = ( 0.0246914 0.0427667 0.3213703), wk = 0.0029155 k( 286) = ( 0.0185185 0.0320750 0.3213703), wk = 0.0029155 k( 287) = ( 0.0123457 0.0213833 0.3213703), wk = 0.0029155 k( 288) = ( 0.0061728 0.0106917 0.3213703), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.3213703), wk = 0.0029155 k( 290) = ( 0.5000000 0.2886751 0.3213703), wk = 0.0029155 k( 291) = ( 0.5000000 0.2886751 0.3090099), wk = 0.0029155 k( 292) = ( 0.5000000 0.2886751 0.2966495), wk = 0.0029155 k( 293) = ( 0.5000000 0.2886751 0.2842891), wk = 0.0029155 k( 294) = ( 0.5000000 0.2886751 0.2719287), wk = 0.0029155 k( 295) = ( 0.5000000 0.2886751 0.2595683), wk = 0.0029155 k( 296) = ( 0.5000000 0.2886751 0.2472079), wk = 0.0029155 k( 297) = ( 0.5000000 0.2886751 0.2348475), wk = 0.0029155 k( 298) = ( 0.5000000 0.2886751 0.2224871), wk = 0.0029155 k( 299) = ( 0.5000000 0.2886751 0.2101267), wk = 0.0029155 k( 300) = ( 0.5000000 0.2886751 0.1977663), wk = 0.0029155 k( 301) = ( 0.5000000 0.2886751 0.1854059), wk = 0.0029155 k( 302) = ( 0.5000000 0.2886751 0.1730456), wk = 0.0029155 k( 303) = ( 0.5000000 0.2886751 0.1606852), wk = 0.0029155 k( 304) = ( 0.5000000 0.2886751 0.1483248), wk = 0.0029155 k( 305) = ( 0.5000000 0.2886751 0.1359644), wk = 0.0029155 k( 306) = ( 0.5000000 0.2886751 0.1236040), wk = 0.0029155 k( 307) = ( 0.5000000 0.2886751 0.1112436), wk = 0.0029155 k( 308) = ( 0.5000000 0.2886751 0.0988832), wk = 0.0029155 k( 309) = ( 0.5000000 0.2886751 0.0865228), wk = 0.0029155 k( 310) = ( 0.5000000 0.2886751 0.0741624), wk = 0.0029155 k( 311) = ( 0.5000000 0.2886751 0.0618020), wk = 0.0029155 k( 312) = ( 0.5000000 0.2886751 0.0494416), wk = 0.0029155 k( 313) = ( 0.5000000 0.2886751 0.0370812), wk = 0.0029155 k( 314) = ( 0.5000000 0.2886751 0.0247208), wk = 0.0029155 k( 315) = ( 0.5000000 0.2886751 0.0123604), wk = 0.0029155 k( 316) = ( 0.5000000 0.2886751 -0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.5773503 0.0123604), wk = 0.0029155 k( 319) = ( 0.3333333 0.5773503 0.0247208), wk = 0.0029155 k( 320) = ( 0.3333333 0.5773503 0.0370812), wk = 0.0029155 k( 321) = ( 0.3333333 0.5773503 0.0494416), wk = 0.0029155 k( 322) = ( 0.3333333 0.5773503 0.0618020), wk = 0.0029155 k( 323) = ( 0.3333333 0.5773503 0.0741624), wk = 0.0029155 k( 324) = ( 0.3333333 0.5773503 0.0865228), wk = 0.0029155 k( 325) = ( 0.3333333 0.5773503 0.0988832), wk = 0.0029155 k( 326) = ( 0.3333333 0.5773503 0.1112436), wk = 0.0029155 k( 327) = ( 0.3333333 0.5773503 0.1236040), wk = 0.0029155 k( 328) = ( 0.3333333 0.5773503 0.1359644), wk = 0.0029155 k( 329) = ( 0.3333333 0.5773503 0.1483248), wk = 0.0029155 k( 330) = ( 0.3333333 0.5773503 0.1606852), wk = 0.0029155 k( 331) = ( 0.3333333 0.5773503 0.1730456), wk = 0.0029155 k( 332) = ( 0.3333333 0.5773503 0.1854059), wk = 0.0029155 k( 333) = ( 0.3333333 0.5773503 0.1977663), wk = 0.0029155 k( 334) = ( 0.3333333 0.5773503 0.2101267), wk = 0.0029155 k( 335) = ( 0.3333333 0.5773503 0.2224871), wk = 0.0029155 k( 336) = ( 0.3333333 0.5773503 0.2348475), wk = 0.0029155 k( 337) = ( 0.3333333 0.5773503 0.2472079), wk = 0.0029155 k( 338) = ( 0.3333333 0.5773503 0.2595683), wk = 0.0029155 k( 339) = ( 0.3333333 0.5773503 0.2719287), wk = 0.0029155 k( 340) = ( 0.3333333 0.5773503 0.2842891), wk = 0.0029155 k( 341) = ( 0.3333333 0.5773503 0.2966495), wk = 0.0029155 k( 342) = ( 0.3333333 0.5773503 0.3090099), wk = 0.0029155 k( 343) = ( 0.3333333 0.5773503 0.3213703), wk = 0.0029155 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0106383 0.0000000 0.0000000), wk = 0.0029155 k( 3) = ( 0.0212766 0.0000000 0.0000000), wk = 0.0029155 k( 4) = ( 0.0319149 0.0000000 0.0000000), wk = 0.0029155 k( 5) = ( 0.0425532 0.0000000 -0.0000000), wk = 0.0029155 k( 6) = ( 0.0531915 0.0000000 0.0000000), wk = 0.0029155 k( 7) = ( 0.0638298 0.0000000 0.0000000), wk = 0.0029155 k( 8) = ( 0.0744681 0.0000000 0.0000000), wk = 0.0029155 k( 9) = ( 0.0851064 0.0000000 -0.0000000), wk = 0.0029155 k( 10) = ( 0.0957447 0.0000000 0.0000000), wk = 0.0029155 k( 11) = ( 0.1063830 0.0000000 0.0000000), wk = 0.0029155 k( 12) = ( 0.1170213 0.0000000 0.0000000), wk = 0.0029155 k( 13) = ( 0.1276596 0.0000000 -0.0000000), wk = 0.0029155 k( 14) = ( 0.1382979 0.0000000 0.0000000), wk = 0.0029155 k( 15) = ( 0.1489362 0.0000000 0.0000000), wk = 0.0029155 k( 16) = ( 0.1595745 0.0000000 0.0000000), wk = 0.0029155 k( 17) = ( 0.1702128 0.0000000 0.0000000), wk = 0.0029155 k( 18) = ( 0.1808511 0.0000000 0.0000000), wk = 0.0029155 k( 19) = ( 0.1914894 0.0000000 0.0000000), wk = 0.0029155 k( 20) = ( 0.2021277 0.0000000 0.0000000), wk = 0.0029155 k( 21) = ( 0.2127660 0.0000000 0.0000000), wk = 0.0029155 k( 22) = ( 0.2234043 0.0000000 -0.0000000), wk = 0.0029155 k( 23) = ( 0.2340425 0.0000000 -0.0000000), wk = 0.0029155 k( 24) = ( 0.2446809 0.0000000 0.0000000), wk = 0.0029155 k( 25) = ( 0.2553191 0.0000000 0.0000000), wk = 0.0029155 k( 26) = ( 0.2659574 0.0000000 0.0000000), wk = 0.0029155 k( 27) = ( 0.2765957 0.0000000 0.0000000), wk = 0.0029155 k( 28) = ( 0.2872340 0.0000000 0.0000000), wk = 0.0029155 k( 29) = ( 0.2978723 0.0000000 0.0000000), wk = 0.0029155 k( 30) = ( 0.3085106 0.0000000 0.0000000), wk = 0.0029155 k( 31) = ( 0.3191489 0.0000000 0.0000000), wk = 0.0029155 k( 32) = ( 0.3297872 0.0000000 0.0000000), wk = 0.0029155 k( 33) = ( 0.3404255 0.0000000 -0.0000000), wk = 0.0029155 k( 34) = ( 0.3510638 0.0000000 0.0000000), wk = 0.0029155 k( 35) = ( 0.3617021 0.0000000 -0.0000000), wk = 0.0029155 k( 36) = ( 0.3723404 0.0000000 -0.0000000), wk = 0.0029155 k( 37) = ( 0.3829787 0.0000000 0.0000000), wk = 0.0029155 k( 38) = ( 0.3936170 0.0000000 0.0000000), wk = 0.0029155 k( 39) = ( 0.4042553 0.0000000 0.0000000), wk = 0.0029155 k( 40) = ( 0.4148936 0.0000000 0.0000000), wk = 0.0029155 k( 41) = ( 0.4255319 0.0000000 0.0000000), wk = 0.0029155 k( 42) = ( 0.4361702 0.0000000 0.0000000), wk = 0.0029155 k( 43) = ( 0.4468085 0.0000000 0.0000000), wk = 0.0029155 k( 44) = ( 0.4574468 0.0000000 -0.0000000), wk = 0.0029155 k( 45) = ( 0.4680851 0.0000000 0.0000000), wk = 0.0029155 k( 46) = ( 0.4787234 0.0000000 0.0000000), wk = 0.0029155 k( 47) = ( 0.4893617 0.0000000 0.0000000), wk = 0.0029155 k( 48) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 49) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 50) = ( 0.4938272 0.0123457 0.0000000), wk = 0.0029155 k( 51) = ( 0.4876543 0.0246914 0.0000000), wk = 0.0029155 k( 52) = ( 0.4814815 0.0370370 0.0000000), wk = 0.0029155 k( 53) = ( 0.4753086 0.0493827 -0.0000000), wk = 0.0029155 k( 54) = ( 0.4691358 0.0617284 0.0000000), wk = 0.0029155 k( 55) = ( 0.4629630 0.0740741 0.0000000), wk = 0.0029155 k( 56) = ( 0.4567901 0.0864198 0.0000000), wk = 0.0029155 k( 57) = ( 0.4506173 0.0987654 0.0000000), wk = 0.0029155 k( 58) = ( 0.4444444 0.1111111 -0.0000000), wk = 0.0029155 k( 59) = ( 0.4382716 0.1234568 -0.0000000), wk = 0.0029155 k( 60) = ( 0.4320988 0.1358025 -0.0000000), wk = 0.0029155 k( 61) = ( 0.4259259 0.1481481 -0.0000000), wk = 0.0029155 k( 62) = ( 0.4197531 0.1604938 -0.0000000), wk = 0.0029155 k( 63) = ( 0.4135802 0.1728395 0.0000000), wk = 0.0029155 k( 64) = ( 0.4074074 0.1851852 -0.0000000), wk = 0.0029155 k( 65) = ( 0.4012346 0.1975309 -0.0000000), wk = 0.0029155 k( 66) = ( 0.3950617 0.2098765 0.0000000), wk = 0.0029155 k( 67) = ( 0.3888889 0.2222222 0.0000000), wk = 0.0029155 k( 68) = ( 0.3827160 0.2345679 -0.0000000), wk = 0.0029155 k( 69) = ( 0.3765432 0.2469136 -0.0000000), wk = 0.0029155 k( 70) = ( 0.3703704 0.2592593 0.0000000), wk = 0.0029155 k( 71) = ( 0.3641975 0.2716049 -0.0000000), wk = 0.0029155 k( 72) = ( 0.3580247 0.2839506 0.0000000), wk = 0.0029155 k( 73) = ( 0.3518519 0.2962963 0.0000000), wk = 0.0029155 k( 74) = ( 0.3456790 0.3086420 -0.0000000), wk = 0.0029155 k( 75) = ( 0.3395062 0.3209877 0.0000000), wk = 0.0029155 k( 76) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 77) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 78) = ( 0.3271605 0.3271605 0.0000000), wk = 0.0029155 k( 79) = ( 0.3209877 0.3209877 0.0000000), wk = 0.0029155 k( 80) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0029155 k( 81) = ( 0.3086420 0.3086420 -0.0000000), wk = 0.0029155 k( 82) = ( 0.3024691 0.3024691 0.0000000), wk = 0.0029155 k( 83) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0029155 k( 84) = ( 0.2901235 0.2901235 -0.0000000), wk = 0.0029155 k( 85) = ( 0.2839506 0.2839506 0.0000000), wk = 0.0029155 k( 86) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0029155 k( 87) = ( 0.2716049 0.2716049 0.0000000), wk = 0.0029155 k( 88) = ( 0.2654321 0.2654321 -0.0000000), wk = 0.0029155 k( 89) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0029155 k( 90) = ( 0.2530864 0.2530864 0.0000000), wk = 0.0029155 k( 91) = ( 0.2469136 0.2469136 -0.0000000), wk = 0.0029155 k( 92) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0029155 k( 93) = ( 0.2345679 0.2345679 0.0000000), wk = 0.0029155 k( 94) = ( 0.2283951 0.2283951 0.0000000), wk = 0.0029155 k( 95) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0029155 k( 96) = ( 0.2160494 0.2160494 -0.0000000), wk = 0.0029155 k( 97) = ( 0.2098765 0.2098765 0.0000000), wk = 0.0029155 k( 98) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0029155 k( 99) = ( 0.1975309 0.1975309 -0.0000000), wk = 0.0029155 k( 100) = ( 0.1913580 0.1913580 0.0000000), wk = 0.0029155 k( 101) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0029155 k( 102) = ( 0.1790123 0.1790124 0.0000000), wk = 0.0029155 k( 103) = ( 0.1728395 0.1728395 0.0000000), wk = 0.0029155 k( 104) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0029155 k( 105) = ( 0.1604938 0.1604938 -0.0000000), wk = 0.0029155 k( 106) = ( 0.1543210 0.1543210 -0.0000000), wk = 0.0029155 k( 107) = ( 0.1481482 0.1481482 -0.0000000), wk = 0.0029155 k( 108) = ( 0.1419753 0.1419753 0.0000000), wk = 0.0029155 k( 109) = ( 0.1358025 0.1358025 0.0000000), wk = 0.0029155 k( 110) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0029155 k( 111) = ( 0.1234568 0.1234568 -0.0000000), wk = 0.0029155 k( 112) = ( 0.1172839 0.1172839 0.0000000), wk = 0.0029155 k( 113) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0029155 k( 114) = ( 0.1049383 0.1049383 0.0000000), wk = 0.0029155 k( 115) = ( 0.0987654 0.0987654 -0.0000000), wk = 0.0029155 k( 116) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0029155 k( 117) = ( 0.0864198 0.0864197 -0.0000000), wk = 0.0029155 k( 118) = ( 0.0802469 0.0802469 -0.0000000), wk = 0.0029155 k( 119) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0029155 k( 120) = ( 0.0679012 0.0679012 -0.0000000), wk = 0.0029155 k( 121) = ( 0.0617284 0.0617284 -0.0000000), wk = 0.0029155 k( 122) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0029155 k( 123) = ( 0.0493827 0.0493827 0.0000000), wk = 0.0029155 k( 124) = ( 0.0432099 0.0432099 0.0000000), wk = 0.0029155 k( 125) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0029155 k( 126) = ( 0.0308642 0.0308642 -0.0000000), wk = 0.0029155 k( 127) = ( 0.0246914 0.0246914 0.0000000), wk = 0.0029155 k( 128) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0029155 k( 129) = ( 0.0123457 0.0123457 0.0000000), wk = 0.0029155 k( 130) = ( 0.0061728 0.0061728 0.0000000), wk = 0.0029155 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 132) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 133) = ( 0.0000000 0.0000000 0.0192308), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0384615), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0576923), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0769231), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0961538), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.1153846), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.1346154), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.1538461), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1730769), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.2115385), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.2307692), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.2692308), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.2884615), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.3269231), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.3461538), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.3653846), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.4038462), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.4230769), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.4423077), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.4807692), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 160) = ( 0.0106383 0.0000000 0.5000000), wk = 0.0029155 k( 161) = ( 0.0212766 0.0000000 0.5000000), wk = 0.0029155 k( 162) = ( 0.0319149 0.0000000 0.5000000), wk = 0.0029155 k( 163) = ( 0.0425532 0.0000000 0.5000000), wk = 0.0029155 k( 164) = ( 0.0531915 0.0000000 0.5000000), wk = 0.0029155 k( 165) = ( 0.0638298 0.0000000 0.5000000), wk = 0.0029155 k( 166) = ( 0.0744681 0.0000000 0.5000000), wk = 0.0029155 k( 167) = ( 0.0851064 0.0000000 0.5000000), wk = 0.0029155 k( 168) = ( 0.0957447 0.0000000 0.5000000), wk = 0.0029155 k( 169) = ( 0.1063830 0.0000000 0.5000000), wk = 0.0029155 k( 170) = ( 0.1170213 0.0000000 0.5000000), wk = 0.0029155 k( 171) = ( 0.1276596 0.0000000 0.5000000), wk = 0.0029155 k( 172) = ( 0.1382979 0.0000000 0.5000000), wk = 0.0029155 k( 173) = ( 0.1489362 0.0000000 0.5000000), wk = 0.0029155 k( 174) = ( 0.1595745 0.0000000 0.5000000), wk = 0.0029155 k( 175) = ( 0.1702128 0.0000000 0.5000000), wk = 0.0029155 k( 176) = ( 0.1808511 0.0000000 0.5000000), wk = 0.0029155 k( 177) = ( 0.1914894 0.0000000 0.5000000), wk = 0.0029155 k( 178) = ( 0.2021277 0.0000000 0.5000000), wk = 0.0029155 k( 179) = ( 0.2127660 0.0000000 0.5000000), wk = 0.0029155 k( 180) = ( 0.2234043 0.0000000 0.5000000), wk = 0.0029155 k( 181) = ( 0.2340425 0.0000000 0.5000000), wk = 0.0029155 k( 182) = ( 0.2446809 0.0000000 0.5000000), wk = 0.0029155 k( 183) = ( 0.2553191 0.0000000 0.5000000), wk = 0.0029155 k( 184) = ( 0.2659574 0.0000000 0.5000000), wk = 0.0029155 k( 185) = ( 0.2765957 0.0000000 0.5000000), wk = 0.0029155 k( 186) = ( 0.2872340 0.0000000 0.5000000), wk = 0.0029155 k( 187) = ( 0.2978723 0.0000000 0.5000000), wk = 0.0029155 k( 188) = ( 0.3085106 0.0000000 0.5000000), wk = 0.0029155 k( 189) = ( 0.3191489 0.0000000 0.5000000), wk = 0.0029155 k( 190) = ( 0.3297872 0.0000000 0.5000000), wk = 0.0029155 k( 191) = ( 0.3404255 0.0000000 0.5000000), wk = 0.0029155 k( 192) = ( 0.3510638 0.0000000 0.5000000), wk = 0.0029155 k( 193) = ( 0.3617021 0.0000000 0.5000000), wk = 0.0029155 k( 194) = ( 0.3723404 0.0000000 0.5000000), wk = 0.0029155 k( 195) = ( 0.3829787 0.0000000 0.5000000), wk = 0.0029155 k( 196) = ( 0.3936170 0.0000000 0.5000000), wk = 0.0029155 k( 197) = ( 0.4042553 0.0000000 0.5000000), wk = 0.0029155 k( 198) = ( 0.4148936 0.0000000 0.5000000), wk = 0.0029155 k( 199) = ( 0.4255319 0.0000000 0.5000000), wk = 0.0029155 k( 200) = ( 0.4361702 0.0000000 0.5000000), wk = 0.0029155 k( 201) = ( 0.4468085 0.0000000 0.5000000), wk = 0.0029155 k( 202) = ( 0.4574468 0.0000000 0.5000000), wk = 0.0029155 k( 203) = ( 0.4680851 0.0000000 0.5000000), wk = 0.0029155 k( 204) = ( 0.4787234 0.0000000 0.5000000), wk = 0.0029155 k( 205) = ( 0.4893617 0.0000000 0.5000000), wk = 0.0029155 k( 206) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 207) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 208) = ( 0.4938272 0.0123457 0.5000000), wk = 0.0029155 k( 209) = ( 0.4876543 0.0246914 0.5000000), wk = 0.0029155 k( 210) = ( 0.4814815 0.0370370 0.5000000), wk = 0.0029155 k( 211) = ( 0.4753086 0.0493827 0.5000000), wk = 0.0029155 k( 212) = ( 0.4691358 0.0617284 0.5000000), wk = 0.0029155 k( 213) = ( 0.4629630 0.0740741 0.5000000), wk = 0.0029155 k( 214) = ( 0.4567901 0.0864198 0.5000000), wk = 0.0029155 k( 215) = ( 0.4506173 0.0987654 0.5000000), wk = 0.0029155 k( 216) = ( 0.4444444 0.1111111 0.5000000), wk = 0.0029155 k( 217) = ( 0.4382716 0.1234568 0.5000000), wk = 0.0029155 k( 218) = ( 0.4320988 0.1358025 0.5000000), wk = 0.0029155 k( 219) = ( 0.4259259 0.1481481 0.5000000), wk = 0.0029155 k( 220) = ( 0.4197531 0.1604938 0.5000000), wk = 0.0029155 k( 221) = ( 0.4135802 0.1728395 0.5000000), wk = 0.0029155 k( 222) = ( 0.4074074 0.1851852 0.5000000), wk = 0.0029155 k( 223) = ( 0.4012346 0.1975309 0.5000000), wk = 0.0029155 k( 224) = ( 0.3950617 0.2098765 0.5000000), wk = 0.0029155 k( 225) = ( 0.3888889 0.2222222 0.5000000), wk = 0.0029155 k( 226) = ( 0.3827160 0.2345679 0.5000000), wk = 0.0029155 k( 227) = ( 0.3765432 0.2469136 0.5000000), wk = 0.0029155 k( 228) = ( 0.3703704 0.2592593 0.5000000), wk = 0.0029155 k( 229) = ( 0.3641975 0.2716049 0.5000000), wk = 0.0029155 k( 230) = ( 0.3580247 0.2839506 0.5000000), wk = 0.0029155 k( 231) = ( 0.3518519 0.2962963 0.5000000), wk = 0.0029155 k( 232) = ( 0.3456790 0.3086420 0.5000000), wk = 0.0029155 k( 233) = ( 0.3395062 0.3209877 0.5000000), wk = 0.0029155 k( 234) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 235) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 k( 236) = ( 0.3271605 0.3271605 0.5000000), wk = 0.0029155 k( 237) = ( 0.3209877 0.3209877 0.5000000), wk = 0.0029155 k( 238) = ( 0.3148148 0.3148148 0.5000000), wk = 0.0029155 k( 239) = ( 0.3086420 0.3086420 0.5000000), wk = 0.0029155 k( 240) = ( 0.3024691 0.3024691 0.5000000), wk = 0.0029155 k( 241) = ( 0.2962963 0.2962963 0.5000000), wk = 0.0029155 k( 242) = ( 0.2901235 0.2901235 0.5000000), wk = 0.0029155 k( 243) = ( 0.2839506 0.2839506 0.5000000), wk = 0.0029155 k( 244) = ( 0.2777778 0.2777778 0.5000000), wk = 0.0029155 k( 245) = ( 0.2716049 0.2716049 0.5000000), wk = 0.0029155 k( 246) = ( 0.2654321 0.2654321 0.5000000), wk = 0.0029155 k( 247) = ( 0.2592593 0.2592593 0.5000000), wk = 0.0029155 k( 248) = ( 0.2530864 0.2530864 0.5000000), wk = 0.0029155 k( 249) = ( 0.2469136 0.2469136 0.5000000), wk = 0.0029155 k( 250) = ( 0.2407407 0.2407407 0.5000000), wk = 0.0029155 k( 251) = ( 0.2345679 0.2345679 0.5000000), wk = 0.0029155 k( 252) = ( 0.2283951 0.2283951 0.5000000), wk = 0.0029155 k( 253) = ( 0.2222222 0.2222222 0.5000000), wk = 0.0029155 k( 254) = ( 0.2160494 0.2160494 0.5000000), wk = 0.0029155 k( 255) = ( 0.2098765 0.2098765 0.5000000), wk = 0.0029155 k( 256) = ( 0.2037037 0.2037037 0.5000000), wk = 0.0029155 k( 257) = ( 0.1975309 0.1975309 0.5000000), wk = 0.0029155 k( 258) = ( 0.1913580 0.1913580 0.5000000), wk = 0.0029155 k( 259) = ( 0.1851852 0.1851852 0.5000000), wk = 0.0029155 k( 260) = ( 0.1790123 0.1790124 0.5000000), wk = 0.0029155 k( 261) = ( 0.1728395 0.1728395 0.5000000), wk = 0.0029155 k( 262) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0029155 k( 263) = ( 0.1604938 0.1604938 0.5000000), wk = 0.0029155 k( 264) = ( 0.1543210 0.1543210 0.5000000), wk = 0.0029155 k( 265) = ( 0.1481482 0.1481482 0.5000000), wk = 0.0029155 k( 266) = ( 0.1419753 0.1419753 0.5000000), wk = 0.0029155 k( 267) = ( 0.1358025 0.1358025 0.5000000), wk = 0.0029155 k( 268) = ( 0.1296296 0.1296296 0.5000000), wk = 0.0029155 k( 269) = ( 0.1234568 0.1234568 0.5000000), wk = 0.0029155 k( 270) = ( 0.1172839 0.1172839 0.5000000), wk = 0.0029155 k( 271) = ( 0.1111111 0.1111111 0.5000000), wk = 0.0029155 k( 272) = ( 0.1049383 0.1049383 0.5000000), wk = 0.0029155 k( 273) = ( 0.0987654 0.0987654 0.5000000), wk = 0.0029155 k( 274) = ( 0.0925926 0.0925926 0.5000000), wk = 0.0029155 k( 275) = ( 0.0864198 0.0864197 0.5000000), wk = 0.0029155 k( 276) = ( 0.0802469 0.0802469 0.5000000), wk = 0.0029155 k( 277) = ( 0.0740741 0.0740741 0.5000000), wk = 0.0029155 k( 278) = ( 0.0679012 0.0679012 0.5000000), wk = 0.0029155 k( 279) = ( 0.0617284 0.0617284 0.5000000), wk = 0.0029155 k( 280) = ( 0.0555556 0.0555556 0.5000000), wk = 0.0029155 k( 281) = ( 0.0493827 0.0493827 0.5000000), wk = 0.0029155 k( 282) = ( 0.0432099 0.0432099 0.5000000), wk = 0.0029155 k( 283) = ( 0.0370370 0.0370370 0.5000000), wk = 0.0029155 k( 284) = ( 0.0308642 0.0308642 0.5000000), wk = 0.0029155 k( 285) = ( 0.0246914 0.0246914 0.5000000), wk = 0.0029155 k( 286) = ( 0.0185185 0.0185185 0.5000000), wk = 0.0029155 k( 287) = ( 0.0123457 0.0123457 0.5000000), wk = 0.0029155 k( 288) = ( 0.0061728 0.0061728 0.5000000), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0029155 k( 290) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0029155 k( 291) = ( 0.5000000 0.0000000 0.4807692), wk = 0.0029155 k( 292) = ( 0.5000000 0.0000000 0.4615385), wk = 0.0029155 k( 293) = ( 0.5000000 0.0000000 0.4423077), wk = 0.0029155 k( 294) = ( 0.5000000 0.0000000 0.4230769), wk = 0.0029155 k( 295) = ( 0.5000000 0.0000000 0.4038462), wk = 0.0029155 k( 296) = ( 0.5000000 0.0000000 0.3846154), wk = 0.0029155 k( 297) = ( 0.5000000 0.0000000 0.3653846), wk = 0.0029155 k( 298) = ( 0.5000000 0.0000000 0.3461538), wk = 0.0029155 k( 299) = ( 0.5000000 0.0000000 0.3269231), wk = 0.0029155 k( 300) = ( 0.5000000 0.0000000 0.3076923), wk = 0.0029155 k( 301) = ( 0.5000000 0.0000000 0.2884615), wk = 0.0029155 k( 302) = ( 0.5000000 0.0000000 0.2692308), wk = 0.0029155 k( 303) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0029155 k( 304) = ( 0.5000000 0.0000000 0.2307692), wk = 0.0029155 k( 305) = ( 0.5000000 0.0000000 0.2115385), wk = 0.0029155 k( 306) = ( 0.5000000 0.0000000 0.1923077), wk = 0.0029155 k( 307) = ( 0.5000000 0.0000000 0.1730769), wk = 0.0029155 k( 308) = ( 0.5000000 0.0000000 0.1538462), wk = 0.0029155 k( 309) = ( 0.5000000 0.0000000 0.1346154), wk = 0.0029155 k( 310) = ( 0.5000000 0.0000000 0.1153846), wk = 0.0029155 k( 311) = ( 0.5000000 0.0000000 0.0961538), wk = 0.0029155 k( 312) = ( 0.5000000 0.0000000 0.0769231), wk = 0.0029155 k( 313) = ( 0.5000000 0.0000000 0.0576923), wk = 0.0029155 k( 314) = ( 0.5000000 0.0000000 0.0384615), wk = 0.0029155 k( 315) = ( 0.5000000 0.0000000 0.0192308), wk = 0.0029155 k( 316) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0029155 k( 317) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029155 k( 318) = ( 0.3333333 0.3333333 0.0192308), wk = 0.0029155 k( 319) = ( 0.3333333 0.3333333 0.0384615), wk = 0.0029155 k( 320) = ( 0.3333333 0.3333333 0.0576923), wk = 0.0029155 k( 321) = ( 0.3333333 0.3333333 0.0769231), wk = 0.0029155 k( 322) = ( 0.3333333 0.3333333 0.0961538), wk = 0.0029155 k( 323) = ( 0.3333333 0.3333333 0.1153846), wk = 0.0029155 k( 324) = ( 0.3333333 0.3333333 0.1346154), wk = 0.0029155 k( 325) = ( 0.3333333 0.3333333 0.1538461), wk = 0.0029155 k( 326) = ( 0.3333333 0.3333333 0.1730769), wk = 0.0029155 k( 327) = ( 0.3333333 0.3333333 0.1923077), wk = 0.0029155 k( 328) = ( 0.3333333 0.3333333 0.2115385), wk = 0.0029155 k( 329) = ( 0.3333333 0.3333333 0.2307692), wk = 0.0029155 k( 330) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0029155 k( 331) = ( 0.3333333 0.3333333 0.2692308), wk = 0.0029155 k( 332) = ( 0.3333333 0.3333333 0.2884615), wk = 0.0029155 k( 333) = ( 0.3333333 0.3333333 0.3076923), wk = 0.0029155 k( 334) = ( 0.3333333 0.3333333 0.3269231), wk = 0.0029155 k( 335) = ( 0.3333333 0.3333333 0.3461538), wk = 0.0029155 k( 336) = ( 0.3333333 0.3333333 0.3653846), wk = 0.0029155 k( 337) = ( 0.3333333 0.3333333 0.3846154), wk = 0.0029155 k( 338) = ( 0.3333333 0.3333333 0.4038462), wk = 0.0029155 k( 339) = ( 0.3333333 0.3333333 0.4230769), wk = 0.0029155 k( 340) = ( 0.3333333 0.3333333 0.4423077), wk = 0.0029155 k( 341) = ( 0.3333333 0.3333333 0.4615385), wk = 0.0029155 k( 342) = ( 0.3333333 0.3333333 0.4807692), wk = 0.0029155 k( 343) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0029155 Dense grid: 54799 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 26513 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 208, 32) NL pseudopotentials 0.16 Mb ( 104, 102) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.01 Mb ( 832) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 208, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.10 Mb ( 102, 2, 32) The potential is recalculated from file : ./La2O3.save/charge-density.dat Starting wfc are 60 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 5.2 secs Computing kpt #: 4 total cpu time spent up to now is 6.4 secs Computing kpt #: 5 total cpu time spent up to now is 7.5 secs Computing kpt #: 6 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.7 secs Computing kpt #: 7 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9.9 secs Computing kpt #: 8 total cpu time spent up to now is 11.0 secs Computing kpt #: 9 total cpu time spent up to now is 12.1 secs Computing kpt #: 10 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 13.3 secs Computing kpt #: 11 total cpu time spent up to now is 14.3 secs Computing kpt #: 12 total cpu time spent up to now is 15.4 secs Computing kpt #: 13 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 16.6 secs Computing kpt #: 14 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 17.8 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 19.0 secs Computing kpt #: 16 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 20.2 secs Computing kpt #: 17 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 21.5 secs Computing kpt #: 18 total cpu time spent up to now is 22.6 secs Computing kpt #: 19 total cpu time spent up to now is 23.7 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 24.9 secs Computing kpt #: 21 total cpu time spent up to now is 26.0 secs Computing kpt #: 22 total cpu time spent up to now is 27.1 secs Computing kpt #: 23 total cpu time spent up to now is 28.1 secs Computing kpt #: 24 total cpu time spent up to now is 29.1 secs Computing kpt #: 25 total cpu time spent up to now is 30.1 secs Computing kpt #: 26 total cpu time spent up to now is 31.1 secs Computing kpt #: 27 total cpu time spent up to now is 32.1 secs Computing kpt #: 28 total cpu time spent up to now is 33.0 secs Computing kpt #: 29 total cpu time spent up to now is 33.9 secs Computing kpt #: 30 total cpu time spent up to now is 34.9 secs Computing kpt #: 31 total cpu time spent up to now is 35.9 secs Computing kpt #: 32 total cpu time spent up to now is 36.8 secs Computing kpt #: 33 total cpu time spent up to now is 37.8 secs Computing kpt #: 34 total cpu time spent up to now is 38.7 secs Computing kpt #: 35 total cpu time spent up to now is 39.7 secs Computing kpt #: 36 total cpu time spent up to now is 40.6 secs Computing kpt #: 37 total cpu time spent up to now is 41.6 secs Computing kpt #: 38 total cpu time spent up to now is 42.5 secs Computing kpt #: 39 total cpu time spent up to now is 43.4 secs Computing kpt #: 40 total cpu time spent up to now is 44.4 secs Computing kpt #: 41 total cpu time spent up to now is 45.3 secs Computing kpt #: 42 total cpu time spent up to now is 46.2 secs Computing kpt #: 43 total cpu time spent up to now is 47.1 secs Computing kpt #: 44 total cpu time spent up to now is 48.0 secs Computing kpt #: 45 total cpu time spent up to now is 48.8 secs Computing kpt #: 46 total cpu time spent up to now is 49.7 secs Computing kpt #: 47 total cpu time spent up to now is 50.5 secs Computing kpt #: 48 total cpu time spent up to now is 51.4 secs Computing kpt #: 49 total cpu time spent up to now is 52.2 secs Computing kpt #: 50 total cpu time spent up to now is 53.1 secs Computing kpt #: 51 total cpu time spent up to now is 54.0 secs Computing kpt #: 52 total cpu time spent up to now is 54.9 secs Computing kpt #: 53 total cpu time spent up to now is 55.7 secs Computing kpt #: 54 total cpu time spent up to now is 56.6 secs Computing kpt #: 55 total cpu time spent up to now is 57.4 secs Computing kpt #: 56 total cpu time spent up to now is 58.3 secs Computing kpt #: 57 total cpu time spent up to now is 59.1 secs Computing kpt #: 58 total cpu time spent up to now is 59.9 secs Computing kpt #: 59 total cpu time spent up to now is 60.8 secs Computing kpt #: 60 total cpu time spent up to now is 61.7 secs Computing kpt #: 61 total cpu time spent up to now is 62.5 secs Computing kpt #: 62 total cpu time spent up to now is 63.4 secs Computing kpt #: 63 total cpu time spent up to now is 64.4 secs Computing kpt #: 64 total cpu time spent up to now is 65.3 secs Computing kpt #: 65 total cpu time spent up to now is 66.3 secs Computing kpt #: 66 total cpu time spent up to now is 67.4 secs Computing kpt #: 67 total cpu time spent up to now is 68.5 secs Computing kpt #: 68 total cpu time spent up to now is 69.7 secs Computing kpt #: 69 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 70.9 secs Computing kpt #: 70 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 72.2 secs Computing kpt #: 71 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 73.4 secs Computing kpt #: 72 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 74.7 secs Computing kpt #: 73 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 75.9 secs Computing kpt #: 74 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 77.2 secs Computing kpt #: 75 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 78.4 secs Computing kpt #: 76 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 79.6 secs Computing kpt #: 77 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 80.9 secs Computing kpt #: 78 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 82.1 secs Computing kpt #: 79 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 83.4 secs Computing kpt #: 80 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 84.6 secs Computing kpt #: 81 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 85.9 secs Computing kpt #: 82 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 87.1 secs Computing kpt #: 83 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 88.3 secs Computing kpt #: 84 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 89.6 secs Computing kpt #: 85 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 90.8 secs Computing kpt #: 86 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 92.1 secs Computing kpt #: 87 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 93.3 secs Computing kpt #: 88 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 94.6 secs Computing kpt #: 89 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 95.8 secs Computing kpt #: 90 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 97.0 secs Computing kpt #: 91 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 98.3 secs Computing kpt #: 92 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 99.5 secs Computing kpt #: 93 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 100.8 secs Computing kpt #: 94 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 102.1 secs Computing kpt #: 95 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 103.3 secs Computing kpt #: 96 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 104.6 secs Computing kpt #: 97 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 105.9 secs Computing kpt #: 98 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 107.1 secs Computing kpt #: 99 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.3 secs Computing kpt #: 100 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.6 secs Computing kpt #: 101 total cpu time spent up to now is 110.7 secs Computing kpt #: 102 total cpu time spent up to now is 111.8 secs Computing kpt #: 103 total cpu time spent up to now is 112.9 secs Computing kpt #: 104 total cpu time spent up to now is 113.9 secs Computing kpt #: 105 total cpu time spent up to now is 115.0 secs Computing kpt #: 106 total cpu time spent up to now is 116.0 secs Computing kpt #: 107 total cpu time spent up to now is 117.1 secs Computing kpt #: 108 total cpu time spent up to now is 118.2 secs Computing kpt #: 109 total cpu time spent up to now is 119.3 secs Computing kpt #: 110 total cpu time spent up to now is 120.4 secs Computing kpt #: 111 total cpu time spent up to now is 121.6 secs Computing kpt #: 112 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 122.8 secs Computing kpt #: 113 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 124.0 secs Computing kpt #: 114 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 125.3 secs Computing kpt #: 115 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 126.5 secs Computing kpt #: 116 total cpu time spent up to now is 127.6 secs Computing kpt #: 117 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 128.8 secs Computing kpt #: 118 total cpu time spent up to now is 130.0 secs Computing kpt #: 119 total cpu time spent up to now is 131.0 secs Computing kpt #: 120 total cpu time spent up to now is 132.1 secs Computing kpt #: 121 total cpu time spent up to now is 133.1 secs Computing kpt #: 122 total cpu time spent up to now is 134.2 secs Computing kpt #: 123 total cpu time spent up to now is 135.3 secs Computing kpt #: 124 total cpu time spent up to now is 136.3 secs Computing kpt #: 125 total cpu time spent up to now is 137.4 secs Computing kpt #: 126 total cpu time spent up to now is 138.4 secs Computing kpt #: 127 total cpu time spent up to now is 139.6 secs Computing kpt #: 128 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 140.8 secs Computing kpt #: 129 total cpu time spent up to now is 142.0 secs Computing kpt #: 130 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 143.2 secs Computing kpt #: 131 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 144.4 secs Computing kpt #: 132 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 145.6 secs Computing kpt #: 133 total cpu time spent up to now is 146.7 secs Computing kpt #: 134 total cpu time spent up to now is 147.7 secs Computing kpt #: 135 total cpu time spent up to now is 148.7 secs Computing kpt #: 136 total cpu time spent up to now is 149.7 secs Computing kpt #: 137 total cpu time spent up to now is 150.5 secs Computing kpt #: 138 total cpu time spent up to now is 151.4 secs Computing kpt #: 139 total cpu time spent up to now is 152.3 secs Computing kpt #: 140 total cpu time spent up to now is 153.1 secs Computing kpt #: 141 total cpu time spent up to now is 154.0 secs Computing kpt #: 142 total cpu time spent up to now is 154.9 secs Computing kpt #: 143 total cpu time spent up to now is 155.7 secs Computing kpt #: 144 total cpu time spent up to now is 156.6 secs Computing kpt #: 145 total cpu time spent up to now is 157.4 secs Computing kpt #: 146 total cpu time spent up to now is 158.3 secs Computing kpt #: 147 total cpu time spent up to now is 159.2 secs Computing kpt #: 148 total cpu time spent up to now is 160.6 secs Computing kpt #: 149 total cpu time spent up to now is 162.6 secs Computing kpt #: 150 total cpu time spent up to now is 164.4 secs Computing kpt #: 151 total cpu time spent up to now is 165.5 secs Computing kpt #: 152 total cpu time spent up to now is 166.7 secs Computing kpt #: 153 total cpu time spent up to now is 167.9 secs Computing kpt #: 154 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 169.1 secs Computing kpt #: 155 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 170.3 secs Computing kpt #: 156 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 171.6 secs Computing kpt #: 157 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 172.8 secs Computing kpt #: 158 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 174.1 secs Computing kpt #: 159 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.3 secs Computing kpt #: 160 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.6 secs Computing kpt #: 161 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 177.8 secs Computing kpt #: 162 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.0 secs Computing kpt #: 163 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 180.3 secs Computing kpt #: 164 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 181.5 secs Computing kpt #: 165 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.7 secs Computing kpt #: 166 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.0 secs Computing kpt #: 167 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 185.2 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 186.5 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 187.7 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 188.9 secs Computing kpt #: 171 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 190.2 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 191.4 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 192.7 secs Computing kpt #: 174 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 193.9 secs Computing kpt #: 175 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 195.1 secs Computing kpt #: 176 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 196.4 secs Computing kpt #: 177 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 197.6 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 198.9 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 200.1 secs Computing kpt #: 180 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 201.3 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 202.5 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 203.8 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 205.0 secs Computing kpt #: 184 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 206.2 secs Computing kpt #: 185 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 207.5 secs Computing kpt #: 186 total cpu time spent up to now is 208.7 secs Computing kpt #: 187 total cpu time spent up to now is 209.9 secs Computing kpt #: 188 total cpu time spent up to now is 211.0 secs Computing kpt #: 189 total cpu time spent up to now is 212.1 secs Computing kpt #: 190 total cpu time spent up to now is 213.2 secs Computing kpt #: 191 total cpu time spent up to now is 214.3 secs Computing kpt #: 192 total cpu time spent up to now is 215.3 secs Computing kpt #: 193 total cpu time spent up to now is 216.3 secs Computing kpt #: 194 total cpu time spent up to now is 217.3 secs Computing kpt #: 195 total cpu time spent up to now is 218.3 secs Computing kpt #: 196 total cpu time spent up to now is 219.2 secs Computing kpt #: 197 total cpu time spent up to now is 220.1 secs Computing kpt #: 198 total cpu time spent up to now is 221.1 secs Computing kpt #: 199 total cpu time spent up to now is 222.0 secs Computing kpt #: 200 total cpu time spent up to now is 223.0 secs Computing kpt #: 201 total cpu time spent up to now is 223.9 secs Computing kpt #: 202 total cpu time spent up to now is 224.8 secs Computing kpt #: 203 total cpu time spent up to now is 225.8 secs Computing kpt #: 204 total cpu time spent up to now is 226.7 secs Computing kpt #: 205 total cpu time spent up to now is 227.5 secs Computing kpt #: 206 total cpu time spent up to now is 228.4 secs Computing kpt #: 207 total cpu time spent up to now is 229.3 secs Computing kpt #: 208 total cpu time spent up to now is 230.2 secs Computing kpt #: 209 total cpu time spent up to now is 231.1 secs Computing kpt #: 210 total cpu time spent up to now is 232.1 secs Computing kpt #: 211 total cpu time spent up to now is 233.1 secs Computing kpt #: 212 total cpu time spent up to now is 234.2 secs Computing kpt #: 213 total cpu time spent up to now is 235.3 secs Computing kpt #: 214 total cpu time spent up to now is 236.4 secs Computing kpt #: 215 total cpu time spent up to now is 237.6 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 238.9 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 240.2 secs Computing kpt #: 218 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 241.5 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 242.7 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 244.0 secs Computing kpt #: 221 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 245.3 secs Computing kpt #: 222 total cpu time spent up to now is 246.5 secs Computing kpt #: 223 total cpu time spent up to now is 247.5 secs Computing kpt #: 224 total cpu time spent up to now is 248.5 secs Computing kpt #: 225 total cpu time spent up to now is 249.5 secs Computing kpt #: 226 total cpu time spent up to now is 250.4 secs Computing kpt #: 227 total cpu time spent up to now is 251.3 secs Computing kpt #: 228 total cpu time spent up to now is 252.2 secs Computing kpt #: 229 total cpu time spent up to now is 253.2 secs Computing kpt #: 230 total cpu time spent up to now is 254.1 secs Computing kpt #: 231 total cpu time spent up to now is 255.0 secs Computing kpt #: 232 total cpu time spent up to now is 255.9 secs Computing kpt #: 233 total cpu time spent up to now is 256.8 secs Computing kpt #: 234 total cpu time spent up to now is 257.7 secs Computing kpt #: 235 total cpu time spent up to now is 258.6 secs Computing kpt #: 236 total cpu time spent up to now is 259.5 secs Computing kpt #: 237 total cpu time spent up to now is 260.4 secs Computing kpt #: 238 total cpu time spent up to now is 261.4 secs Computing kpt #: 239 total cpu time spent up to now is 262.4 secs Computing kpt #: 240 total cpu time spent up to now is 263.4 secs Computing kpt #: 241 total cpu time spent up to now is 264.3 secs Computing kpt #: 242 total cpu time spent up to now is 265.3 secs Computing kpt #: 243 total cpu time spent up to now is 266.3 secs Computing kpt #: 244 total cpu time spent up to now is 267.3 secs Computing kpt #: 245 total cpu time spent up to now is 268.3 secs Computing kpt #: 246 total cpu time spent up to now is 269.2 secs Computing kpt #: 247 total cpu time spent up to now is 270.2 secs Computing kpt #: 248 total cpu time spent up to now is 271.2 secs Computing kpt #: 249 total cpu time spent up to now is 272.1 secs Computing kpt #: 250 total cpu time spent up to now is 273.0 secs Computing kpt #: 251 total cpu time spent up to now is 273.9 secs Computing kpt #: 252 total cpu time spent up to now is 274.9 secs Computing kpt #: 253 total cpu time spent up to now is 275.8 secs Computing kpt #: 254 total cpu time spent up to now is 276.7 secs Computing kpt #: 255 total cpu time spent up to now is 277.6 secs Computing kpt #: 256 total cpu time spent up to now is 278.4 secs Computing kpt #: 257 total cpu time spent up to now is 279.3 secs Computing kpt #: 258 total cpu time spent up to now is 280.2 secs Computing kpt #: 259 total cpu time spent up to now is 281.0 secs Computing kpt #: 260 total cpu time spent up to now is 281.9 secs Computing kpt #: 261 total cpu time spent up to now is 282.7 secs Computing kpt #: 262 total cpu time spent up to now is 283.6 secs Computing kpt #: 263 total cpu time spent up to now is 284.4 secs Computing kpt #: 264 total cpu time spent up to now is 285.3 secs Computing kpt #: 265 total cpu time spent up to now is 286.1 secs Computing kpt #: 266 total cpu time spent up to now is 287.0 secs Computing kpt #: 267 total cpu time spent up to now is 287.8 secs Computing kpt #: 268 total cpu time spent up to now is 288.7 secs Computing kpt #: 269 total cpu time spent up to now is 289.5 secs Computing kpt #: 270 total cpu time spent up to now is 290.4 secs Computing kpt #: 271 total cpu time spent up to now is 291.4 secs Computing kpt #: 272 total cpu time spent up to now is 292.3 secs Computing kpt #: 273 total cpu time spent up to now is 293.2 secs Computing kpt #: 274 total cpu time spent up to now is 294.1 secs Computing kpt #: 275 total cpu time spent up to now is 295.1 secs Computing kpt #: 276 total cpu time spent up to now is 296.1 secs Computing kpt #: 277 total cpu time spent up to now is 297.1 secs Computing kpt #: 278 total cpu time spent up to now is 298.2 secs Computing kpt #: 279 total cpu time spent up to now is 299.2 secs Computing kpt #: 280 total cpu time spent up to now is 300.4 secs Computing kpt #: 281 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 301.7 secs Computing kpt #: 282 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 302.9 secs Computing kpt #: 283 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 304.1 secs Computing kpt #: 284 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 305.4 secs Computing kpt #: 285 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 306.6 secs Computing kpt #: 286 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 307.8 secs Computing kpt #: 287 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 309.1 secs Computing kpt #: 288 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 310.3 secs Computing kpt #: 289 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 311.5 secs Computing kpt #: 290 total cpu time spent up to now is 312.4 secs Computing kpt #: 291 total cpu time spent up to now is 313.3 secs Computing kpt #: 292 total cpu time spent up to now is 314.1 secs Computing kpt #: 293 total cpu time spent up to now is 315.0 secs Computing kpt #: 294 total cpu time spent up to now is 315.9 secs Computing kpt #: 295 total cpu time spent up to now is 316.7 secs Computing kpt #: 296 total cpu time spent up to now is 317.6 secs Computing kpt #: 297 total cpu time spent up to now is 318.5 secs Computing kpt #: 298 total cpu time spent up to now is 319.3 secs Computing kpt #: 299 total cpu time spent up to now is 320.1 secs Computing kpt #: 300 total cpu time spent up to now is 321.0 secs Computing kpt #: 301 total cpu time spent up to now is 321.8 secs Computing kpt #: 302 total cpu time spent up to now is 322.7 secs Computing kpt #: 303 total cpu time spent up to now is 323.5 secs Computing kpt #: 304 total cpu time spent up to now is 324.4 secs Computing kpt #: 305 total cpu time spent up to now is 325.2 secs Computing kpt #: 306 total cpu time spent up to now is 326.1 secs Computing kpt #: 307 total cpu time spent up to now is 326.9 secs Computing kpt #: 308 total cpu time spent up to now is 327.7 secs Computing kpt #: 309 total cpu time spent up to now is 328.6 secs Computing kpt #: 310 total cpu time spent up to now is 329.4 secs Computing kpt #: 311 total cpu time spent up to now is 330.3 secs Computing kpt #: 312 total cpu time spent up to now is 331.1 secs Computing kpt #: 313 total cpu time spent up to now is 332.0 secs Computing kpt #: 314 total cpu time spent up to now is 332.8 secs Computing kpt #: 315 total cpu time spent up to now is 333.7 secs Computing kpt #: 316 total cpu time spent up to now is 334.5 secs Computing kpt #: 317 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 335.8 secs Computing kpt #: 318 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 337.0 secs Computing kpt #: 319 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 338.2 secs Computing kpt #: 320 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 339.5 secs Computing kpt #: 321 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 340.7 secs Computing kpt #: 322 total cpu time spent up to now is 342.0 secs Computing kpt #: 323 total cpu time spent up to now is 343.1 secs Computing kpt #: 324 total cpu time spent up to now is 344.3 secs Computing kpt #: 325 total cpu time spent up to now is 345.4 secs Computing kpt #: 326 total cpu time spent up to now is 346.4 secs Computing kpt #: 327 total cpu time spent up to now is 347.4 secs Computing kpt #: 328 total cpu time spent up to now is 348.4 secs Computing kpt #: 329 total cpu time spent up to now is 349.4 secs Computing kpt #: 330 total cpu time spent up to now is 350.3 secs Computing kpt #: 331 total cpu time spent up to now is 351.2 secs Computing kpt #: 332 total cpu time spent up to now is 352.1 secs Computing kpt #: 333 total cpu time spent up to now is 353.1 secs Computing kpt #: 334 total cpu time spent up to now is 354.0 secs Computing kpt #: 335 total cpu time spent up to now is 354.8 secs Computing kpt #: 336 total cpu time spent up to now is 355.7 secs Computing kpt #: 337 total cpu time spent up to now is 356.6 secs Computing kpt #: 338 total cpu time spent up to now is 357.4 secs Computing kpt #: 339 total cpu time spent up to now is 358.4 secs Computing kpt #: 340 total cpu time spent up to now is 359.2 secs Computing kpt #: 341 total cpu time spent up to now is 360.1 secs Computing kpt #: 342 total cpu time spent up to now is 361.0 secs Computing kpt #: 343 total cpu time spent up to now is 362.0 secs ethr = 4.17E-11, avg # of iterations = 84.9 total cpu time spent up to now is 362.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -11.2347 -11.2347 -10.4387 -10.4387 -10.3633 -10.3633 2.2426 2.2426 2.2473 2.2473 2.6041 2.6041 2.7609 2.7609 2.7893 2.7893 2.8000 2.8000 4.4285 4.4285 4.4918 4.4918 5.0269 5.0269 8.6089 8.6089 8.6200 8.6200 9.0426 9.0426 10.2931 10.2931 k = 0.0106 0.0061-0.0000 ( 3357 PWs) bands (ev): -11.2340 -11.2340 -10.4386 -10.4386 -10.3638 -10.3638 2.2435 2.2435 2.2482 2.2482 2.6051 2.6051 2.7270 2.7270 2.7809 2.7809 2.8448 2.8448 4.4271 4.4271 4.4903 4.4903 5.0255 5.0255 8.6102 8.6102 8.6213 8.6213 9.0440 9.0440 10.2902 10.2902 k = 0.0213 0.0123-0.0000 ( 3357 PWs) bands (ev): -11.2320 -11.2320 -10.4382 -10.4382 -10.3651 -10.3651 2.2460 2.2460 2.2509 2.2509 2.6077 2.6077 2.6779 2.6779 2.7813 2.7813 2.9017 2.9017 4.4225 4.4225 4.4862 4.4862 5.0216 5.0216 8.6133 8.6133 8.6258 8.6258 9.0481 9.0481 10.2823 10.2823 k = 0.0319 0.0184-0.0000 ( 3357 PWs) bands (ev): -11.2287 -11.2287 -10.4376 -10.4376 -10.3674 -10.3674 2.2501 2.2501 2.2555 2.2555 2.6048 2.6048 2.6376 2.6376 2.7831 2.7831 2.9610 2.9610 4.4141 4.4141 4.4803 4.4803 5.0151 5.0151 8.6170 8.6170 8.6348 8.6348 9.0546 9.0546 10.2704 10.2704 k = 0.0426 0.0246-0.0000 ( 3357 PWs) bands (ev): -11.2240 -11.2240 -10.4368 -10.4368 -10.3704 -10.3704 2.2556 2.2556 2.2620 2.2620 2.5710 2.5710 2.6328 2.6328 2.7859 2.7859 3.0218 3.0218 4.4009 4.4009 4.4736 4.4736 5.0061 5.0061 8.6207 8.6207 8.6483 8.6483 9.0630 9.0630 10.2563 10.2563 k = 0.0532 0.0307-0.0000 ( 3351 PWs) bands (ev): -11.2181 -11.2181 -10.4358 -10.4358 -10.3742 -10.3742 2.2625 2.2625 2.2704 2.2704 2.5273 2.5273 2.6429 2.6429 2.7895 2.7895 3.0837 3.0837 4.3824 4.3824 4.4673 4.4673 4.9948 4.9948 8.6243 8.6243 8.6661 8.6661 9.0727 9.0727 10.2419 10.2419 k = 0.0638 0.0369-0.0000 ( 3353 PWs) bands (ev): -11.2109 -11.2109 -10.4346 -10.4346 -10.3788 -10.3788 2.2706 2.2706 2.2805 2.2805 2.4846 2.4846 2.6570 2.6570 2.7940 2.7940 3.1464 3.1464 4.3583 4.3583 4.4617 4.4617 4.9813 4.9813 8.6276 8.6276 8.6878 8.6878 9.0831 9.0831 10.2288 10.2288 k = 0.0745 0.0430-0.0000 ( 3343 PWs) bands (ev): -11.2025 -11.2025 -10.4335 -10.4335 -10.3838 -10.3838 2.2800 2.2800 2.2921 2.2921 2.4443 2.4443 2.6741 2.6741 2.7995 2.7995 3.2096 3.2096 4.3293 4.3293 4.4570 4.4570 4.9658 4.9658 8.6304 8.6304 8.7132 8.7132 9.0932 9.0932 10.2191 10.2191 k = 0.0851 0.0491-0.0000 ( 3339 PWs) bands (ev): -11.1930 -11.1930 -10.4325 -10.4325 -10.3892 -10.3892 2.2904 2.2904 2.3050 2.3050 2.4069 2.4069 2.6939 2.6939 2.8060 2.8060 3.2730 3.2730 4.2958 4.2958 4.4530 4.4530 4.9484 4.9484 8.6322 8.6322 8.7420 8.7420 9.1024 9.1024 10.2144 10.2144 k = 0.0957 0.0553-0.0000 ( 3337 PWs) bands (ev): -11.1825 -11.1825 -10.4321 -10.4321 -10.3945 -10.3945 2.3010 2.3010 2.3187 2.3187 2.3735 2.3735 2.7160 2.7160 2.8138 2.8138 3.3362 3.3362 4.2587 4.2587 4.4497 4.4497 4.9292 4.9292 8.6325 8.6325 8.7740 8.7740 9.1100 9.1100 10.2160 10.2160 k = 0.1064 0.0614-0.0000 ( 3343 PWs) bands (ev): -11.1709 -11.1709 -10.4327 -10.4327 -10.3992 -10.3992 2.3073 2.3073 2.3317 2.3317 2.3498 2.3498 2.7405 2.7405 2.8228 2.8228 3.3987 3.3987 4.2187 4.2187 4.4470 4.4470 4.9085 4.9085 8.6309 8.6309 8.8090 8.8090 9.1157 9.1157 10.2248 10.2248 k = 0.1170 0.0676-0.0000 ( 3343 PWs) bands (ev): -11.1585 -11.1585 -10.4352 -10.4352 -10.4024 -10.4024 2.2947 2.2947 2.3411 2.3411 2.3531 2.3531 2.7669 2.7669 2.8336 2.8336 3.4601 3.4601 4.1766 4.1766 4.4451 4.4451 4.8864 4.8864 8.6270 8.6270 8.8465 8.8465 9.1196 9.1196 10.2414 10.2414 k = 0.1277 0.0737-0.0000 ( 3341 PWs) bands (ev): -11.1452 -11.1452 -10.4399 -10.4399 -10.4036 -10.4036 2.2711 2.2711 2.3545 2.3545 2.3675 2.3675 2.7950 2.7950 2.8463 2.8463 3.5197 3.5197 4.1334 4.1334 4.4439 4.4439 4.8629 4.8629 8.6203 8.6203 8.8863 8.8863 9.1222 9.1222 10.2654 10.2654 k = 0.1383 0.0798-0.0000 ( 3345 PWs) bands (ev): -11.1313 -11.1313 -10.4466 -10.4466 -10.4030 -10.4030 2.2474 2.2474 2.3706 2.3706 2.3830 2.3830 2.8241 2.8241 2.8620 2.8620 3.5762 3.5762 4.0905 4.0905 4.4437 4.4437 4.8383 4.8383 8.6106 8.6106 8.9280 8.9280 9.1244 9.1244 10.2961 10.2961 k = 0.1489 0.0860-0.0000 ( 3341 PWs) bands (ev): -11.1168 -11.1168 -10.4546 -10.4546 -10.4012 -10.4012 2.2257 2.2257 2.3876 2.3876 2.3989 2.3989 2.8525 2.8525 2.8821 2.8821 3.6279 3.6279 4.0499 4.0499 4.4443 4.4443 4.8127 4.8127 8.5976 8.5976 8.9707 8.9707 9.1273 9.1273 10.3323 10.3323 k = 0.1596 0.0921-0.0000 ( 3343 PWs) bands (ev): -11.1019 -11.1019 -10.4633 -10.4633 -10.3987 -10.3987 2.2063 2.2063 2.4036 2.4036 2.4161 2.4161 2.8785 2.8785 2.9084 2.9084 3.6715 3.6715 4.0153 4.0153 4.4459 4.4459 4.7861 4.7861 8.5813 8.5813 9.0132 9.0132 9.1327 9.1327 10.3719 10.3719 k = 0.1702 0.0983-0.0000 ( 3341 PWs) bands (ev): -11.0867 -11.0867 -10.4725 -10.4725 -10.3956 -10.3956 2.1894 2.1894 2.4171 2.4171 2.4356 2.4356 2.9029 2.9029 2.9401 2.9401 3.7015 3.7015 3.9924 3.9924 4.4485 4.4485 4.7589 4.7589 8.5620 8.5620 9.0527 9.0527 9.1438 9.1438 10.4125 10.4125 k = 0.1809 0.1044-0.0000 ( 3343 PWs) bands (ev): -11.0713 -11.0713 -10.4818 -10.4818 -10.3922 -10.3922 2.1750 2.1750 2.4279 2.4279 2.4571 2.4571 2.9279 2.9279 2.9747 2.9747 3.7112 3.7112 3.9882 3.9882 4.4521 4.4521 4.7312 4.7312 8.5399 8.5399 9.0841 9.0841 9.1659 9.1659 10.4512 10.4512 k = 0.1915 0.1106-0.0000 ( 3343 PWs) bands (ev): -11.0560 -11.0560 -10.4910 -10.4910 -10.3886 -10.3886 2.1631 2.1631 2.4363 2.4363 2.4800 2.4800 2.9549 2.9549 3.0106 3.0106 3.6993 3.6993 4.0044 4.0044 4.4567 4.4567 4.7032 4.7032 8.5157 8.5157 9.1045 9.1045 9.2015 9.2015 10.4860 10.4860 k = 0.2021 0.1167-0.0000 ( 3343 PWs) bands (ev): -11.0410 -11.0410 -10.4999 -10.4999 -10.3847 -10.3847 2.1537 2.1537 2.4424 2.4424 2.5038 2.5038 2.9842 2.9842 3.0468 3.0468 3.6723 3.6723 4.0349 4.0349 4.4621 4.4621 4.6752 4.6752 8.4899 8.4899 9.1186 9.1186 9.2461 9.2461 10.5168 10.5168 k = 0.2128 0.1228-0.0000 ( 3335 PWs) bands (ev): -11.0263 -11.0263 -10.5083 -10.5083 -10.3807 -10.3807 2.1467 2.1467 2.4463 2.4463 2.5282 2.5282 3.0160 3.0160 3.0825 3.0825 3.6377 3.6377 4.0729 4.0729 4.4681 4.4681 4.6477 4.6477 8.4631 8.4631 9.1308 9.1308 9.2949 9.2949 10.5447 10.5447 k = 0.2234 0.1290-0.0000 ( 3339 PWs) bands (ev): -11.0124 -11.0124 -10.5160 -10.5160 -10.3766 -10.3766 2.1420 2.1420 2.4481 2.4481 2.5531 2.5531 3.0502 3.0502 3.1167 3.1167 3.6008 3.6008 4.1136 4.1136 4.4745 4.4745 4.6212 4.6212 8.4357 8.4357 9.1429 9.1429 9.3457 9.3457 10.5707 10.5707 k = 0.2340 0.1351-0.0000 ( 3335 PWs) bands (ev): -10.9993 -10.9993 -10.5228 -10.5228 -10.3723 -10.3723 2.1395 2.1395 2.4478 2.4478 2.5780 2.5780 3.0865 3.0865 3.1482 3.1482 3.5651 3.5651 4.1549 4.1549 4.4806 4.4806 4.5968 4.5968 8.4082 8.4082 9.1555 9.1555 9.3974 9.3974 10.5952 10.5952 k = 0.2447 0.1413-0.0000 ( 3329 PWs) bands (ev): -10.9873 -10.9873 -10.5285 -10.5285 -10.3680 -10.3680 2.1393 2.1393 2.4457 2.4457 2.6025 2.6025 3.1246 3.1246 3.1758 3.1758 3.5332 3.5332 4.1953 4.1953 4.4851 4.4851 4.5759 4.5759 8.3811 8.3811 9.1688 9.1688 9.4496 9.4496 10.6185 10.6185 k = 0.2553 0.1474-0.0000 ( 3319 PWs) bands (ev): -10.9766 -10.9766 -10.5329 -10.5329 -10.3636 -10.3636 2.1411 2.1411 2.4420 2.4420 2.6262 2.6262 3.1636 3.1636 3.1983 3.1983 3.5074 3.5074 4.2341 4.2341 4.4860 4.4860 4.5611 4.5611 8.3547 8.3547 9.1828 9.1828 9.5019 9.5019 10.6402 10.6402 k = 0.2660 0.1536-0.0000 ( 3322 PWs) bands (ev): -10.9674 -10.9674 -10.5360 -10.5360 -10.3592 -10.3592 2.1450 2.1450 2.4369 2.4369 2.6483 2.6483 3.1981 3.1981 3.2194 3.2194 3.4896 3.4896 4.2709 4.2709 4.4811 4.4811 4.5549 4.5549 8.3291 8.3291 9.1975 9.1975 9.5539 9.5539 10.6600 10.6600 k = 0.2766 0.1597-0.0000 ( 3318 PWs) bands (ev): -10.9598 -10.9598 -10.5376 -10.5376 -10.3546 -10.3546 2.1509 2.1509 2.4305 2.4305 2.6680 2.6680 3.2117 3.2117 3.2548 3.2548 3.4804 3.4804 4.3054 4.3054 4.4719 4.4719 4.5566 4.5566 8.3046 8.3046 9.2127 9.2127 9.6055 9.6055 10.6776 10.6776 k = 0.2872 0.1658-0.0000 ( 3314 PWs) bands (ev): -10.9538 -10.9538 -10.5376 -10.5376 -10.3501 -10.3501 2.1586 2.1586 2.4231 2.4231 2.6845 2.6845 3.2132 3.2132 3.2972 3.2972 3.4784 3.4784 4.3375 4.3375 4.4620 4.4620 4.5630 4.5630 8.2812 8.2812 9.2284 9.2284 9.6564 9.6564 10.6924 10.6924 k = 0.2979 0.1720-0.0000 ( 3308 PWs) bands (ev): -10.9495 -10.9495 -10.5362 -10.5362 -10.3454 -10.3454 2.1681 2.1681 2.4150 2.4150 2.6968 2.6968 3.2109 3.2109 3.3409 3.3409 3.4806 3.4806 4.3669 4.3669 4.4543 4.4543 4.5716 4.5716 8.2590 8.2590 9.2444 9.2444 9.7065 9.7065 10.7041 10.7041 k = 0.3085 0.1781-0.0000 ( 3310 PWs) bands (ev): -10.9469 -10.9469 -10.5334 -10.5334 -10.3407 -10.3407 2.1793 2.1793 2.4062 2.4062 2.7042 2.7042 3.2089 3.2089 3.3849 3.3849 3.4844 3.4844 4.3937 4.3937 4.4507 4.4507 4.5812 4.5812 8.2379 8.2379 9.2606 9.2606 9.7555 9.7555 10.7123 10.7123 k = 0.3191 0.1843-0.0000 ( 3318 PWs) bands (ev): -10.9458 -10.9458 -10.5294 -10.5294 -10.3360 -10.3360 2.1920 2.1920 2.3970 2.3970 2.7061 2.7061 3.2095 3.2095 3.4277 3.4277 3.4881 3.4881 4.4177 4.4177 4.4521 4.4521 4.5912 4.5912 8.2180 8.2180 9.2768 9.2768 9.8034 9.8034 10.7167 10.7167 k = 0.3298 0.1904-0.0000 ( 3324 PWs) bands (ev): -10.9461 -10.9461 -10.5244 -10.5244 -10.3312 -10.3312 2.2063 2.2063 2.3875 2.3875 2.7026 2.7026 3.2141 3.2141 3.4626 3.4626 3.4968 3.4968 4.4379 4.4379 4.4597 4.4597 4.6012 4.6012 8.1992 8.1992 9.2930 9.2930 9.8499 9.8499 10.7172 10.7172 k = 0.3404 0.1965-0.0000 ( 3320 PWs) bands (ev): -10.9475 -10.9475 -10.5186 -10.5186 -10.3264 -10.3264 2.2219 2.2219 2.3778 2.3778 2.6942 2.6942 3.2224 3.2224 3.4714 3.4714 3.5281 3.5281 4.4536 4.4536 4.4744 4.4744 4.6109 4.6109 8.1815 8.1815 9.3089 9.3089 9.8950 9.8950 10.7137 10.7137 k = 0.3511 0.2027-0.0000 ( 3322 PWs) bands (ev): -10.9499 -10.9499 -10.5122 -10.5122 -10.3215 -10.3215 2.2388 2.2388 2.3682 2.3682 2.6818 2.6818 3.2335 3.2335 3.4670 3.4670 3.5691 3.5691 4.4669 4.4669 4.4938 4.4938 4.6201 4.6201 8.1646 8.1646 9.3245 9.3245 9.9383 9.9383 10.7064 10.7064 k = 0.3617 0.2088-0.0000 ( 3306 PWs) bands (ev): -10.9530 -10.9530 -10.5055 -10.5055 -10.3166 -10.3166 2.2567 2.2567 2.3588 2.3588 2.6666 2.6666 3.2453 3.2453 3.4594 3.4594 3.6108 3.6108 4.4791 4.4791 4.5158 4.5158 4.6287 4.6287 8.1487 8.1487 9.3396 9.3396 9.9799 9.9799 10.6956 10.6956 k = 0.3723 0.2150-0.0000 ( 3302 PWs) bands (ev): -10.9567 -10.9567 -10.4987 -10.4987 -10.3118 -10.3118 2.2756 2.2756 2.3496 2.3496 2.6496 2.6496 3.2553 3.2553 3.4520 3.4520 3.6517 3.6517 4.4899 4.4899 4.5399 4.5399 4.6367 4.6367 8.1337 8.1337 9.3541 9.3541 10.0194 10.0194 10.6819 10.6819 k = 0.3830 0.2211-0.0000 ( 3304 PWs) bands (ev): -10.9607 -10.9607 -10.4921 -10.4921 -10.3070 -10.3070 2.2952 2.2952 2.3409 2.3409 2.6317 2.6317 3.2605 3.2605 3.4479 3.4479 3.6912 3.6912 4.4989 4.4989 4.5656 4.5656 4.6441 4.6441 8.1195 8.1195 9.3679 9.3679 10.0568 10.0568 10.6660 10.6660 k = 0.3936 0.2273-0.0000 ( 3312 PWs) bands (ev): -10.9649 -10.9649 -10.4856 -10.4856 -10.3023 -10.3023 2.3149 2.3149 2.3331 2.3331 2.6138 2.6138 3.2585 3.2585 3.4495 3.4495 3.7290 3.7290 4.5059 4.5059 4.5919 4.5919 4.6513 4.6513 8.1061 8.1061 9.3808 9.3808 10.0918 10.0918 10.6485 10.6485 k = 0.4043 0.2334-0.0000 ( 3304 PWs) bands (ev): -10.9691 -10.9691 -10.4796 -10.4796 -10.2977 -10.2977 2.3230 2.3230 2.3376 2.3376 2.5964 2.5964 3.2486 3.2486 3.4575 3.4575 3.7646 3.7646 4.5112 4.5112 4.6170 4.6170 4.6593 4.6593 8.0935 8.0935 9.3927 9.3927 10.1243 10.1243 10.6303 10.6303 k = 0.4149 0.2395-0.0000 ( 3300 PWs) bands (ev): -10.9731 -10.9731 -10.4741 -10.4741 -10.2934 -10.2934 2.3167 2.3167 2.3572 2.3572 2.5801 2.5801 3.2325 3.2325 3.4703 3.4703 3.7977 3.7977 4.5148 4.5148 4.6372 4.6372 4.6708 4.6708 8.0818 8.0818 9.4035 9.4035 10.1540 10.1540 10.6120 10.6120 k = 0.4255 0.2457-0.0000 ( 3300 PWs) bands (ev): -10.9770 -10.9770 -10.4691 -10.4691 -10.2893 -10.2893 2.3103 2.3103 2.3768 2.3768 2.5653 2.5653 3.2126 3.2126 3.4859 3.4859 3.8280 3.8280 4.5170 4.5170 4.6490 4.6490 4.6887 4.6887 8.0711 8.0711 9.4133 9.4133 10.1808 10.1808 10.5943 10.5943 k = 0.4362 0.2518-0.0000 ( 3296 PWs) bands (ev): -10.9805 -10.9805 -10.4647 -10.4647 -10.2856 -10.2856 2.3046 2.3046 2.3956 2.3956 2.5524 2.5524 3.1910 3.1910 3.5022 3.5022 3.8551 3.8551 4.5181 4.5181 4.6549 4.6549 4.7097 4.7097 8.0614 8.0614 9.4218 9.4218 10.2045 10.2045 10.5778 10.5778 k = 0.4468 0.2580-0.0000 ( 3302 PWs) bands (ev): -10.9836 -10.9836 -10.4610 -10.4610 -10.2824 -10.2824 2.2997 2.2997 2.4126 2.4126 2.5417 2.5417 3.1696 3.1696 3.5179 3.5179 3.8788 3.8788 4.5183 4.5183 4.6583 4.6583 4.7301 4.7301 8.0530 8.0530 9.4291 9.4291 10.2249 10.2249 10.5630 10.5630 k = 0.4574 0.2641-0.0000 ( 3304 PWs) bands (ev): -10.9862 -10.9862 -10.4579 -10.4579 -10.2796 -10.2796 2.2956 2.2956 2.4272 2.4272 2.5335 2.5335 3.1498 3.1498 3.5319 3.5319 3.8987 3.8987 4.5180 4.5180 4.6604 4.6604 4.7480 4.7480 8.0458 8.0458 9.4351 9.4351 10.2418 10.2418 10.5504 10.5504 k = 0.4681 0.2702-0.0000 ( 3300 PWs) bands (ev): -10.9883 -10.9883 -10.4556 -10.4556 -10.2774 -10.2774 2.2923 2.2923 2.4387 2.4387 2.5278 2.5278 3.1330 3.1330 3.5435 3.5435 3.9146 3.9146 4.5175 4.5175 4.6617 4.6617 4.7626 4.7626 8.0401 8.0401 9.4398 9.4398 10.2551 10.2551 10.5402 10.5402 k = 0.4787 0.2764-0.0000 ( 3292 PWs) bands (ev): -10.9898 -10.9898 -10.4539 -10.4539 -10.2758 -10.2758 2.2900 2.2900 2.4467 2.4467 2.5246 2.5246 3.1201 3.1201 3.5521 3.5521 3.9261 3.9261 4.5169 4.5169 4.6625 4.6625 4.7733 4.7733 8.0359 8.0359 9.4432 9.4432 10.2648 10.2648 10.5327 10.5327 k = 0.4894 0.2825-0.0000 ( 3286 PWs) bands (ev): -10.9908 -10.9908 -10.4528 -10.4528 -10.2748 -10.2748 2.2886 2.2886 2.4512 2.4512 2.5232 2.5232 3.1119 3.1119 3.5574 3.5574 3.9331 3.9331 4.5165 4.5165 4.6629 4.6629 4.7799 4.7799 8.0334 8.0334 9.4452 9.4452 10.2706 10.2706 10.5281 10.5281 k = 0.5000 0.2887-0.0000 ( 3290 PWs) bands (ev): -10.9911 -10.9911 -10.4525 -10.4525 -10.2744 -10.2744 2.2882 2.2882 2.4527 2.4527 2.5228 2.5228 3.1092 3.1092 3.5592 3.5592 3.9354 3.9354 4.5163 4.5163 4.6630 4.6630 4.7821 4.7821 8.0325 8.0325 9.4459 9.4459 10.2725 10.2725 10.5266 10.5266 k = 0.5000 0.2887-0.0000 ( 3290 PWs) bands (ev): -10.9911 -10.9911 -10.4525 -10.4525 -10.2744 -10.2744 2.2882 2.2882 2.4527 2.4527 2.5228 2.5228 3.1092 3.1092 3.5592 3.5592 3.9354 3.9354 4.5163 4.5163 4.6630 4.6630 4.7821 4.7821 8.0325 8.0325 9.4459 9.4459 10.2725 10.2725 10.5266 10.5266 k = 0.4938 0.2994-0.0000 ( 3292 PWs) bands (ev): -10.9908 -10.9908 -10.4524 -10.4524 -10.2747 -10.2747 2.2881 2.2881 2.4536 2.4536 2.5256 2.5256 3.1095 3.1095 3.5586 3.5586 3.9329 3.9329 4.5158 4.5158 4.6639 4.6639 4.7811 4.7811 8.0345 8.0345 9.4456 9.4456 10.2623 10.2623 10.5286 10.5286 k = 0.4877 0.3101-0.0000 ( 3292 PWs) bands (ev): -10.9899 -10.9899 -10.4519 -10.4519 -10.2756 -10.2756 2.2879 2.2879 2.4563 2.4563 2.5336 2.5336 3.1107 3.1107 3.5566 3.5566 3.9254 3.9254 4.5144 4.5144 4.6666 4.6666 4.7778 4.7778 8.0404 8.0404 9.4448 9.4448 10.2335 10.2335 10.5343 10.5343 k = 0.4815 0.3208-0.0000 ( 3304 PWs) bands (ev): -10.9884 -10.9884 -10.4513 -10.4513 -10.2770 -10.2770 2.2880 2.2880 2.4608 2.4608 2.5468 2.5468 3.1126 3.1126 3.5534 3.5534 3.9130 3.9130 4.5120 4.5120 4.6710 4.6710 4.7725 4.7725 8.0502 8.0502 9.4434 9.4434 10.1896 10.1896 10.5427 10.5427 k = 0.4753 0.3314-0.0000 ( 3316 PWs) bands (ev): -10.9864 -10.9864 -10.4503 -10.4503 -10.2790 -10.2790 2.2886 2.2886 2.4671 2.4671 2.5644 2.5644 3.1153 3.1153 3.5491 3.5491 3.8959 3.8959 4.5085 4.5085 4.6771 4.6771 4.7650 4.7650 8.0637 8.0637 9.4415 9.4415 10.1349 10.1349 10.5533 10.5533 k = 0.4691 0.3421-0.0000 ( 3312 PWs) bands (ev): -10.9839 -10.9839 -10.4491 -10.4491 -10.2814 -10.2814 2.2902 2.2902 2.4751 2.4751 2.5862 2.5862 3.1187 3.1187 3.5439 3.5439 3.8745 3.8745 4.5039 4.5039 4.6847 4.6847 4.7554 4.7554 8.0808 8.0808 9.4390 9.4390 10.0726 10.0726 10.5657 10.5657 k = 0.4630 0.3528-0.0000 ( 3302 PWs) bands (ev): -10.9808 -10.9808 -10.4477 -10.4477 -10.2843 -10.2843 2.2929 2.2929 2.4847 2.4847 2.6114 2.6114 3.1229 3.1229 3.5379 3.5379 3.8490 3.8490 4.4981 4.4981 4.6935 4.6935 4.7441 4.7441 8.1012 8.1012 9.4359 9.4359 10.0054 10.0054 10.5797 10.5797 k = 0.4568 0.3635-0.0000 ( 3302 PWs) bands (ev): -10.9774 -10.9774 -10.4460 -10.4460 -10.2876 -10.2876 2.2970 2.2970 2.4958 2.4958 2.6397 2.6397 3.1279 3.1279 3.5313 3.5313 3.8200 3.8200 4.4911 4.4911 4.7028 4.7028 4.7315 4.7315 8.1249 8.1249 9.4323 9.4323 9.9350 9.9350 10.5952 10.5952 k = 0.4506 0.3742-0.0000 ( 3294 PWs) bands (ev): -10.9735 -10.9735 -10.4442 -10.4442 -10.2913 -10.2913 2.3027 2.3027 2.5083 2.5083 2.6706 2.6706 3.1335 3.1335 3.5245 3.5245 3.7879 3.7879 4.4830 4.4830 4.7059 4.7059 4.7241 4.7241 8.1514 8.1514 9.4281 9.4281 9.8628 9.8628 10.6121 10.6121 k = 0.4444 0.3849-0.0000 ( 3294 PWs) bands (ev): -10.9694 -10.9694 -10.4423 -10.4423 -10.2952 -10.2952 2.3102 2.3102 2.5220 2.5220 2.7035 2.7035 3.1398 3.1398 3.5175 3.5175 3.7533 3.7533 4.4739 4.4739 4.6926 4.6926 4.7321 4.7321 8.1806 8.1806 9.4233 9.4233 9.7900 9.7900 10.6301 10.6301 k = 0.4383 0.3956-0.0000 ( 3298 PWs) bands (ev): -10.9649 -10.9649 -10.4402 -10.4402 -10.2993 -10.2993 2.3193 2.3193 2.5368 2.5368 2.7378 2.7378 3.1469 3.1469 3.5106 3.5106 3.7167 3.7167 4.4637 4.4637 4.6737 4.6737 4.7443 4.7443 8.2121 8.2121 9.4176 9.4176 9.7174 9.7174 10.6490 10.6490 k = 0.4321 0.4063-0.0000 ( 3308 PWs) bands (ev): -10.9603 -10.9603 -10.4381 -10.4381 -10.3036 -10.3036 2.3302 2.3302 2.5525 2.5525 2.7732 2.7732 3.1545 3.1545 3.5038 3.5038 3.6791 3.6791 4.4528 4.4528 4.6524 4.6524 4.7576 4.7576 8.2456 8.2456 9.4111 9.4111 9.6459 9.6459 10.6684 10.6684 k = 0.4259 0.4170-0.0000 ( 3316 PWs) bands (ev): -10.9555 -10.9555 -10.4359 -10.4359 -10.3079 -10.3079 2.3429 2.3429 2.5689 2.5689 2.8087 2.8087 3.1627 3.1627 3.4969 3.4969 3.6413 3.6413 4.4413 4.4413 4.6293 4.6293 4.7712 4.7712 8.2809 8.2809 9.4033 9.4033 9.5761 9.5761 10.6881 10.6881 k = 0.4198 0.4277-0.0000 ( 3312 PWs) bands (ev): -10.9508 -10.9508 -10.4337 -10.4337 -10.3121 -10.3121 2.3572 2.3572 2.5858 2.5858 2.8436 2.8436 3.1715 3.1715 3.4896 3.4896 3.6048 3.6048 4.4292 4.4292 4.6047 4.6047 4.7849 4.7849 8.3175 8.3175 9.3938 9.3938 9.5093 9.5093 10.7078 10.7078 k = 0.4136 0.4384-0.0000 ( 3312 PWs) bands (ev): -10.9460 -10.9460 -10.4316 -10.4316 -10.3162 -10.3162 2.3730 2.3730 2.6031 2.6031 2.8769 2.8769 3.1807 3.1807 3.4807 3.4807 3.5720 3.5720 4.4169 4.4169 4.5788 4.5788 4.7984 4.7984 8.3551 8.3551 9.3802 9.3802 9.4479 9.4479 10.7272 10.7272 k = 0.4074 0.4491-0.0000 ( 3304 PWs) bands (ev): -10.9414 -10.9414 -10.4296 -10.4296 -10.3201 -10.3201 2.3904 2.3904 2.6206 2.6206 2.9072 2.9072 3.1905 3.1905 3.4681 3.4681 3.5460 3.5460 4.4044 4.4044 4.5519 4.5519 4.8115 4.8115 8.3933 8.3933 9.3535 9.3535 9.4015 9.4015 10.7459 10.7459 k = 0.4012 0.4597-0.0000 ( 3308 PWs) bands (ev): -10.9369 -10.9369 -10.4277 -10.4277 -10.3237 -10.3237 2.4091 2.4091 2.6380 2.6380 2.9330 2.9330 3.2008 3.2008 3.4505 3.4505 3.5295 3.5295 4.3922 4.3922 4.5242 4.5242 4.8242 4.8242 8.4317 8.4317 9.3066 9.3066 9.3776 9.3776 10.7637 10.7637 k = 0.3951 0.4704-0.0000 ( 3310 PWs) bands (ev): -10.9327 -10.9327 -10.4260 -10.4260 -10.3269 -10.3269 2.4289 2.4289 2.6553 2.6553 2.9524 2.9524 3.2115 3.2115 3.4310 3.4310 3.5212 3.5212 4.3802 4.3802 4.4963 4.4963 4.8361 4.8361 8.4696 8.4696 9.2553 9.2553 9.3610 9.3610 10.7804 10.7804 k = 0.3889 0.4811-0.0000 ( 3314 PWs) bands (ev): -10.9288 -10.9288 -10.4244 -10.4244 -10.3297 -10.3297 2.4498 2.4498 2.6722 2.6722 2.9638 2.9638 3.2224 3.2224 3.4144 3.4144 3.5178 3.5178 4.3689 4.3689 4.4686 4.4686 4.8474 4.8474 8.5064 8.5064 9.2070 9.2070 9.3448 9.3448 10.7957 10.7957 k = 0.3827 0.4918-0.0000 ( 3310 PWs) bands (ev): -10.9253 -10.9253 -10.4231 -10.4231 -10.3321 -10.3321 2.4714 2.4714 2.6886 2.6886 2.9658 2.9658 3.2331 3.2331 3.4041 3.4041 3.5168 3.5168 4.3583 4.3583 4.4416 4.4416 4.8577 4.8577 8.5413 8.5413 9.1641 9.1641 9.3275 9.3275 10.8095 10.8095 k = 0.3765 0.5025-0.0000 ( 3306 PWs) bands (ev): -10.9222 -10.9222 -10.4220 -10.4220 -10.3340 -10.3340 2.4937 2.4937 2.7044 2.7044 2.9585 2.9585 3.2433 3.2433 3.4015 3.4015 3.5168 3.5168 4.3486 4.3486 4.4159 4.4159 4.8671 4.8671 8.5734 8.5734 9.1280 9.1280 9.3087 9.3087 10.8216 10.8216 k = 0.3704 0.5132-0.0000 ( 3306 PWs) bands (ev): -10.9196 -10.9196 -10.4211 -10.4211 -10.3355 -10.3355 2.5161 2.5161 2.7193 2.7193 2.9430 2.9430 3.2528 3.2528 3.4061 3.4061 3.5167 3.5167 4.3400 4.3400 4.3923 4.3923 4.8754 4.8754 8.6015 8.6015 9.1000 9.1000 9.2882 9.2882 10.8320 10.8320 k = 0.3642 0.5239-0.0000 ( 3310 PWs) bands (ev): -10.9173 -10.9173 -10.4203 -10.4203 -10.3366 -10.3366 2.5384 2.5384 2.7334 2.7334 2.9215 2.9215 3.2616 3.2616 3.4158 3.4158 3.5156 3.5156 4.3324 4.3324 4.3717 4.3717 4.8825 4.8825 8.6245 8.6245 9.0815 9.0815 9.2660 9.2660 10.8405 10.8405 k = 0.3580 0.5346-0.0000 ( 3318 PWs) bands (ev): -10.9156 -10.9156 -10.4197 -10.4197 -10.3373 -10.3373 2.5600 2.5600 2.7462 2.7462 2.8965 2.8965 3.2701 3.2701 3.4284 3.4284 3.5129 3.5129 4.3255 4.3255 4.3550 4.3550 4.8885 4.8885 8.6416 8.6416 9.0732 9.0732 9.2422 9.2422 10.8472 10.8472 k = 0.3519 0.5453-0.0000 ( 3320 PWs) bands (ev): -10.9143 -10.9143 -10.4193 -10.4193 -10.3378 -10.3378 2.5801 2.5801 2.7573 2.7573 2.8710 2.8710 3.2782 3.2782 3.4417 3.4417 3.5081 3.5081 4.3192 4.3192 4.3429 4.3429 4.8932 4.8932 8.6527 8.6527 9.0755 9.0755 9.2169 9.2169 10.8522 10.8522 k = 0.3457 0.5560-0.0000 ( 3320 PWs) bands (ev): -10.9134 -10.9134 -10.4190 -10.4190 -10.3380 -10.3380 2.5973 2.5973 2.7660 2.7660 2.8483 2.8483 3.2854 3.2854 3.4541 3.4541 3.5015 3.5015 4.3136 4.3136 4.3356 4.3356 4.8966 4.8966 8.6587 8.6587 9.0872 9.0872 9.1904 9.1904 10.8556 10.8556 k = 0.3395 0.5667-0.0000 ( 3328 PWs) bands (ev): -10.9129 -10.9129 -10.4188 -10.4188 -10.3381 -10.3381 2.6095 2.6095 2.7706 2.7706 2.8328 2.8328 3.2909 3.2909 3.4640 3.4640 3.4945 3.4945 4.3099 4.3099 4.3319 4.3319 4.8987 4.8987 8.6610 8.6610 9.1068 9.1068 9.1632 9.1632 10.8575 10.8575 k = 0.3333 0.5774-0.0000 ( 3336 PWs) bands (ev): -10.9128 -10.9128 -10.4187 -10.4187 -10.3382 -10.3382 2.6142 2.6142 2.7712 2.7712 2.8279 2.8279 3.2932 3.2932 3.4680 3.4680 3.4909 3.4909 4.3086 4.3086 4.3308 4.3308 4.8994 4.8994 8.6614 8.6614 9.1267 9.1267 9.1410 9.1410 10.8580 10.8580 k = 0.3333 0.5774-0.0000 ( 3336 PWs) bands (ev): -10.9128 -10.9128 -10.4187 -10.4187 -10.3382 -10.3382 2.6142 2.6142 2.7712 2.7712 2.8279 2.8279 3.2932 3.2932 3.4680 3.4680 3.4909 3.4909 4.3086 4.3086 4.3308 4.3308 4.8994 4.8994 8.6614 8.6614 9.1267 9.1267 9.1410 9.1410 10.8580 10.8580 k = 0.3272 0.5667-0.0000 ( 3332 PWs) bands (ev): -10.9129 -10.9129 -10.4188 -10.4188 -10.3382 -10.3382 2.6092 2.6092 2.7725 2.7725 2.8313 2.8313 3.2901 3.2901 3.4654 3.4654 3.4938 3.4938 4.3095 4.3095 4.3319 4.3319 4.8987 4.8987 8.6614 8.6614 9.1041 9.1041 9.1654 9.1654 10.8575 10.8575 k = 0.3210 0.5560-0.0000 ( 3324 PWs) bands (ev): -10.9133 -10.9133 -10.4190 -10.4190 -10.3382 -10.3382 2.5955 2.5955 2.7781 2.7781 2.8388 2.8388 3.2794 3.2794 3.4627 3.4627 3.4993 3.4993 4.3111 4.3111 4.3359 4.3359 4.8966 4.8966 8.6620 8.6620 9.0755 9.0755 9.1990 9.1990 10.8562 10.8562 k = 0.3148 0.5453-0.0000 ( 3322 PWs) bands (ev): -10.9138 -10.9138 -10.4195 -10.4195 -10.3383 -10.3383 2.5761 2.5761 2.7871 2.7871 2.8483 2.8483 3.2601 3.2601 3.4635 3.4635 3.5053 3.5053 4.3113 4.3113 4.3434 4.3434 4.8931 4.8931 8.6639 8.6639 9.0467 9.0467 9.2353 9.2353 10.8543 10.8543 k = 0.3086 0.5346-0.0000 ( 3322 PWs) bands (ev): -10.9144 -10.9144 -10.4203 -10.4203 -10.3385 -10.3385 2.5539 2.5539 2.7975 2.7975 2.8591 2.8591 3.2327 3.2327 3.4673 3.4673 3.5125 3.5125 4.3095 4.3095 4.3542 4.3542 4.8883 4.8883 8.6672 8.6672 9.0182 9.0182 9.2733 9.2733 10.8522 10.8522 k = 0.3025 0.5239-0.0000 ( 3316 PWs) bands (ev): -10.9151 -10.9151 -10.4214 -10.4214 -10.3388 -10.3388 2.5310 2.5310 2.8076 2.8076 2.8705 2.8705 3.1989 3.1989 3.4720 3.4720 3.5225 3.5225 4.3052 4.3052 4.3673 4.3673 4.8820 4.8820 8.6719 8.6719 8.9904 8.9904 9.3128 9.3128 10.8501 10.8501 k = 0.2963 0.5132-0.0000 ( 3312 PWs) bands (ev): -10.9157 -10.9157 -10.4229 -10.4229 -10.3392 -10.3392 2.5086 2.5086 2.8167 2.8167 2.8822 2.8822 3.1604 3.1604 3.4758 3.4758 3.5362 3.5362 4.2985 4.2985 4.3818 4.3818 4.8745 4.8745 8.6777 8.6777 8.9634 8.9634 9.3534 9.3534 10.8485 10.8485 k = 0.2901 0.5025-0.0000 ( 3316 PWs) bands (ev): -10.9163 -10.9163 -10.4248 -10.4248 -10.3398 -10.3398 2.4876 2.4876 2.8243 2.8243 2.8935 2.8935 3.1185 3.1185 3.4781 3.4781 3.5539 3.5539 4.2892 4.2892 4.3970 4.3970 4.8658 4.8658 8.6841 8.6841 8.9375 8.9375 9.3950 9.3950 10.8476 10.8476 k = 0.2840 0.4918-0.0000 ( 3312 PWs) bands (ev): -10.9167 -10.9167 -10.4273 -10.4273 -10.3405 -10.3405 2.4683 2.4683 2.8303 2.8303 2.9035 2.9035 3.0747 3.0747 3.4794 3.4794 3.5745 3.5745 4.2771 4.2771 4.4122 4.4122 4.8559 4.8559 8.6906 8.6906 8.9129 8.9129 9.4374 9.4374 10.8479 10.8479 k = 0.2778 0.4811-0.0000 ( 3310 PWs) bands (ev): -10.9170 -10.9170 -10.4304 -10.4304 -10.3412 -10.3412 2.4511 2.4511 2.8347 2.8347 2.9114 2.9114 3.0303 3.0303 3.4805 3.4805 3.5975 3.5975 4.2623 4.2623 4.4269 4.4269 4.8448 4.8448 8.6966 8.6966 8.8897 8.8897 9.4806 9.4806 10.8496 10.8496 k = 0.2716 0.4704-0.0000 ( 3306 PWs) bands (ev): -10.9171 -10.9171 -10.4340 -10.4340 -10.3421 -10.3421 2.4362 2.4362 2.8368 2.8368 2.9154 2.9154 2.9878 2.9878 3.4818 3.4818 3.6221 3.6221 4.2446 4.2446 4.4407 4.4407 4.8328 4.8328 8.7016 8.7016 8.8681 8.8681 9.5243 9.5243 10.8531 10.8531 k = 0.2654 0.4597-0.0000 ( 3310 PWs) bands (ev): -10.9170 -10.9170 -10.4384 -10.4384 -10.3430 -10.3430 2.4237 2.4237 2.8352 2.8352 2.9097 2.9097 2.9548 2.9548 3.4838 3.4838 3.6481 3.6481 4.2242 4.2242 4.4534 4.4534 4.8198 4.8198 8.7050 8.7050 8.8481 8.8481 9.5681 9.5681 10.8586 10.8586 k = 0.2593 0.4491-0.0000 ( 3310 PWs) bands (ev): -10.9168 -10.9168 -10.4433 -10.4433 -10.3439 -10.3439 2.4138 2.4138 2.8247 2.8247 2.8890 2.8890 2.9419 2.9419 3.4866 3.4866 3.6749 3.6749 4.2010 4.2010 4.4645 4.4645 4.8059 4.8059 8.7066 8.7066 8.8298 8.8298 9.6117 9.6117 10.8664 10.8664 k = 0.2531 0.4384-0.0000 ( 3314 PWs) bands (ev): -10.9163 -10.9163 -10.4489 -10.4489 -10.3450 -10.3450 2.4064 2.4064 2.7978 2.7978 2.8725 2.8725 2.9379 2.9379 3.4904 3.4904 3.7024 3.7024 4.1754 4.1754 4.4741 4.4741 4.7913 4.7913 8.7061 8.7061 8.8133 8.8133 9.6545 9.6545 10.8767 10.8767 k = 0.2469 0.4277-0.0000 ( 3320 PWs) bands (ev): -10.9157 -10.9157 -10.4551 -10.4551 -10.3460 -10.3460 2.4016 2.4016 2.7583 2.7583 2.8649 2.8649 2.9343 2.9343 3.4950 3.4950 3.7303 3.7303 4.1474 4.1474 4.4820 4.4820 4.7760 4.7760 8.7036 8.7036 8.7984 8.7984 9.6957 9.6957 10.8895 10.8895 k = 0.2407 0.4170-0.0000 ( 3316 PWs) bands (ev): -10.9149 -10.9149 -10.4619 -10.4619 -10.3472 -10.3472 2.3994 2.3994 2.7144 2.7144 2.8601 2.8601 2.9294 2.9294 3.5003 3.5003 3.7584 3.7584 4.1173 4.1173 4.4881 4.4881 4.7600 4.7600 8.6991 8.6991 8.7852 8.7852 9.7344 9.7344 10.9047 10.9047 k = 0.2346 0.4063-0.0000 ( 3312 PWs) bands (ev): -10.9141 -10.9141 -10.4690 -10.4690 -10.3483 -10.3483 2.3997 2.3997 2.6696 2.6696 2.8553 2.8553 2.9231 2.9231 3.5062 3.5062 3.7867 3.7867 4.0855 4.0855 4.4925 4.4925 4.7435 4.7435 8.6930 8.6930 8.7736 8.7736 9.7697 9.7697 10.9221 10.9221 k = 0.2284 0.3956-0.0000 ( 3306 PWs) bands (ev): -10.9134 -10.9134 -10.4766 -10.4766 -10.3496 -10.3496 2.4024 2.4024 2.6250 2.6250 2.8495 2.8495 2.9153 2.9153 3.5122 3.5122 3.8148 3.8148 4.0523 4.0523 4.4952 4.4952 4.7266 4.7266 8.6857 8.6857 8.7635 8.7635 9.8007 9.8007 10.9411 10.9411 k = 0.2222 0.3849-0.0000 ( 3310 PWs) bands (ev): -10.9128 -10.9128 -10.4843 -10.4843 -10.3509 -10.3509 2.4074 2.4074 2.5814 2.5814 2.8419 2.8419 2.9064 2.9064 3.5181 3.5181 3.8427 3.8427 4.0180 4.0180 4.4962 4.4962 4.7094 4.7094 8.6774 8.6774 8.7547 8.7547 9.8266 9.8266 10.9607 10.9607 k = 0.2160 0.3742-0.0000 ( 3314 PWs) bands (ev): -10.9124 -10.9124 -10.4921 -10.4921 -10.3523 -10.3523 2.4145 2.4145 2.5392 2.5392 2.8325 2.8325 2.8966 2.8966 3.5233 3.5233 3.8701 3.8701 3.9834 3.9834 4.4953 4.4953 4.6923 4.6923 8.6687 8.6687 8.7474 8.7474 9.8465 9.8465 10.9788 10.9788 k = 0.2099 0.3635-0.0000 ( 3316 PWs) bands (ev): -10.9124 -10.9124 -10.4997 -10.4997 -10.3538 -10.3538 2.4232 2.4232 2.4990 2.4990 2.8210 2.8210 2.8859 2.8859 3.5275 3.5275 3.8965 3.8965 3.9494 3.9494 4.4922 4.4922 4.6757 4.6757 8.6599 8.6599 8.7413 8.7413 9.8599 9.8599 10.9903 10.9904 k = 0.2037 0.3528-0.0000 ( 3316 PWs) bands (ev): -10.9130 -10.9130 -10.5070 -10.5070 -10.3554 -10.3554 2.4314 2.4314 2.4629 2.4629 2.8077 2.8077 2.8744 2.8744 3.5299 3.5299 3.9083 3.9083 3.9302 3.9302 4.4863 4.4863 4.6604 4.6604 8.6515 8.6515 8.7364 8.7364 9.8664 9.8664 10.9848 10.9848 k = 0.1975 0.3421-0.0000 ( 3304 PWs) bands (ev): -10.9143 -10.9143 -10.5138 -10.5138 -10.3572 -10.3572 2.4172 2.4172 2.4528 2.4528 2.7928 2.7928 2.8619 2.8619 3.5298 3.5298 3.8799 3.8799 3.9526 3.9526 4.4771 4.4771 4.6472 4.6472 8.6440 8.6440 8.7327 8.7327 9.8658 9.8658 10.9632 10.9632 k = 0.1914 0.3314-0.0000 ( 3304 PWs) bands (ev): -10.9165 -10.9165 -10.5198 -10.5198 -10.3590 -10.3590 2.3847 2.3847 2.4644 2.4644 2.7766 2.7766 2.8482 2.8482 3.5261 3.5261 3.8510 3.8510 3.9778 3.9778 4.4636 4.4636 4.6371 4.6371 8.6378 8.6378 8.7299 8.7299 9.8583 9.8583 10.9352 10.9352 k = 0.1852 0.3208-0.0000 ( 3307 PWs) bands (ev): -10.9198 -10.9198 -10.5249 -10.5249 -10.3610 -10.3610 2.3527 2.3527 2.4787 2.4787 2.7594 2.7594 2.8332 2.8332 3.5177 3.5177 3.8259 3.8259 4.0027 4.0027 4.4455 4.4455 4.6307 4.6307 8.6332 8.6332 8.7280 8.7280 9.8439 9.8439 10.9043 10.9043 k = 0.1790 0.3101-0.0000 ( 3299 PWs) bands (ev): -10.9243 -10.9243 -10.5288 -10.5288 -10.3632 -10.3632 2.3228 2.3228 2.4936 2.4936 2.7419 2.7419 2.8168 2.8168 3.5037 3.5037 3.8063 3.8063 4.0270 4.0270 4.4228 4.4228 4.6281 4.6281 8.6307 8.6307 8.7267 8.7267 9.8231 9.8231 10.8718 10.8718 k = 0.1728 0.2994-0.0000 ( 3301 PWs) bands (ev): -10.9301 -10.9301 -10.5314 -10.5314 -10.3654 -10.3654 2.2954 2.2954 2.5084 2.5084 2.7244 2.7244 2.7991 2.7991 3.4835 3.4835 3.7931 3.7931 4.0502 4.0502 4.3961 4.3961 4.6290 4.6290 8.6304 8.6304 8.7259 8.7259 9.7964 9.7964 10.8385 10.8385 k = 0.1667 0.2887-0.0000 ( 3307 PWs) bands (ev): -10.9373 -10.9373 -10.5327 -10.5327 -10.3678 -10.3678 2.2706 2.2706 2.5221 2.5221 2.7077 2.7077 2.7799 2.7799 3.4573 3.4573 3.7863 3.7863 4.0721 4.0721 4.3665 4.3665 4.6329 4.6329 8.6326 8.6326 8.7254 8.7254 9.7644 9.7644 10.8047 10.8047 k = 0.1605 0.2780-0.0000 ( 3319 PWs) bands (ev): -10.9459 -10.9459 -10.5325 -10.5325 -10.3703 -10.3703 2.2486 2.2486 2.5334 2.5334 2.6927 2.6927 2.7596 2.7596 3.4260 3.4260 3.7856 3.7856 4.0917 4.0917 4.3351 4.3351 4.6394 4.6394 8.6375 8.6375 8.7250 8.7250 9.7277 9.7277 10.7710 10.7710 k = 0.1543 0.2673-0.0000 ( 3327 PWs) bands (ev): -10.9558 -10.9558 -10.5309 -10.5309 -10.3730 -10.3730 2.2294 2.2294 2.5407 2.5407 2.6807 2.6807 2.7384 2.7384 3.3906 3.3906 3.7903 3.7903 4.1071 4.1071 4.3045 4.3045 4.6480 4.6480 8.6450 8.6450 8.7246 8.7246 9.6870 9.6870 10.7378 10.7378 k = 0.1481 0.2566-0.0000 ( 3329 PWs) bands (ev): -10.9671 -10.9671 -10.5279 -10.5279 -10.3757 -10.3757 2.2133 2.2133 2.5422 2.5422 2.6721 2.6721 2.7175 2.7175 3.3523 3.3523 3.7995 3.7995 4.1144 4.1144 4.2786 4.2786 4.6584 4.6584 8.6552 8.6552 8.7241 8.7241 9.6430 9.6430 10.7052 10.7052 k = 0.1420 0.2459-0.0000 ( 3329 PWs) bands (ev): -10.9795 -10.9795 -10.5236 -10.5236 -10.3785 -10.3785 2.2001 2.2001 2.5372 2.5372 2.6644 2.6644 2.7003 2.7003 3.3121 3.3121 3.8129 3.8129 4.1076 4.1076 4.2639 4.2639 4.6703 4.6703 8.6679 8.6679 8.7234 8.7234 9.5966 9.5966 10.6735 10.6735 k = 0.1358 0.2352-0.0000 ( 3335 PWs) bands (ev): -10.9929 -10.9929 -10.5181 -10.5181 -10.3815 -10.3815 2.1901 2.1901 2.5266 2.5266 2.6498 2.6498 2.6937 2.6937 3.2705 3.2705 3.8300 3.8300 4.0837 4.0837 4.2633 4.2633 4.6837 4.6837 8.6826 8.6826 8.7226 8.7226 9.5484 9.5484 10.6430 10.6430 k = 0.1296 0.2245-0.0000 ( 3333 PWs) bands (ev): -11.0072 -11.0072 -10.5117 -10.5117 -10.3844 -10.3844 2.1833 2.1833 2.5119 2.5119 2.6278 2.6278 2.6964 2.6964 3.2283 3.2283 3.8504 3.8504 4.0467 4.0467 4.2731 4.2731 4.6982 4.6982 8.6981 8.6981 8.7223 8.7223 9.4992 9.4992 10.6137 10.6137 k = 0.1235 0.2138-0.0000 ( 3333 PWs) bands (ev): -11.0221 -11.0221 -10.5043 -10.5043 -10.3875 -10.3875 2.1796 2.1796 2.4947 2.4947 2.6030 2.6030 2.7026 2.7026 3.1860 3.1860 3.8739 3.8739 4.0019 4.0019 4.2879 4.2879 4.7139 4.7139 8.7093 8.7093 8.7273 8.7273 9.4498 9.4498 10.5853 10.5853 k = 0.1173 0.2031-0.0000 ( 3333 PWs) bands (ev): -11.0375 -11.0375 -10.4963 -10.4963 -10.3905 -10.3905 2.1792 2.1792 2.4763 2.4763 2.5770 2.5770 2.7096 2.7096 3.1439 3.1439 3.8989 3.8989 3.9536 3.9536 4.3049 4.3049 4.7307 4.7307 8.7102 8.7102 8.7427 8.7427 9.4010 9.4010 10.5572 10.5572 k = 0.1111 0.1925-0.0000 ( 3345 PWs) bands (ev): -11.0532 -11.0532 -10.4878 -10.4878 -10.3935 -10.3935 2.1820 2.1820 2.4572 2.4572 2.5507 2.5507 2.7161 2.7161 3.1025 3.1025 3.8924 3.8924 3.9363 3.9363 4.3225 4.3225 4.7485 4.7485 8.7073 8.7073 8.7612 8.7612 9.3536 9.3536 10.5257 10.5257 k = 0.1049 0.1818-0.0000 ( 3341 PWs) bands (ev): -11.0690 -11.0690 -10.4790 -10.4790 -10.3964 -10.3964 2.1881 2.1881 2.4379 2.4379 2.5245 2.5245 2.7214 2.7214 3.0621 3.0621 3.8390 3.8390 3.9658 3.9658 4.3398 4.3398 4.7671 4.7671 8.7031 8.7031 8.7792 8.7792 9.3086 9.3086 10.4837 10.4837 k = 0.0988 0.1711-0.0000 ( 3347 PWs) bands (ev): -11.0847 -11.0847 -10.4701 -10.4701 -10.3992 -10.3992 2.1974 2.1974 2.4188 2.4188 2.4987 2.4987 2.7253 2.7253 3.0231 3.0231 3.7813 3.7813 3.9998 3.9998 4.3563 4.3563 4.7866 4.7866 8.6980 8.6980 8.7950 8.7950 9.2669 9.2669 10.4352 10.4352 k = 0.0926 0.1604-0.0000 ( 3351 PWs) bands (ev): -11.1003 -11.1003 -10.4612 -10.4612 -10.4017 -10.4017 2.2098 2.2098 2.4000 2.4000 2.4736 2.4736 2.7275 2.7275 2.9859 2.9859 3.7215 3.7215 4.0361 4.0361 4.3718 4.3718 4.8068 4.8068 8.6923 8.6923 8.8070 8.8070 9.2296 9.2296 10.3872 10.3872 k = 0.0864 0.1497-0.0000 ( 3347 PWs) bands (ev): -11.1155 -11.1155 -10.4528 -10.4528 -10.4038 -10.4038 2.2252 2.2252 2.3818 2.3818 2.4496 2.4496 2.7278 2.7278 2.9509 2.9509 3.6602 3.6602 4.0739 4.0739 4.3861 4.3861 4.8275 4.8275 8.6860 8.6860 8.8135 8.8135 9.1979 9.1979 10.3427 10.3427 k = 0.0802 0.1390-0.0000 ( 3347 PWs) bands (ev): -11.1302 -11.1302 -10.4451 -10.4451 -10.4051 -10.4051 2.2433 2.2433 2.3644 2.3644 2.4272 2.4272 2.7259 2.7259 2.9185 2.9185 3.5978 3.5978 4.1127 4.1127 4.3990 4.3990 4.8484 4.8484 8.6793 8.6793 8.8134 8.8134 9.1722 9.1722 10.3033 10.3033 k = 0.0741 0.1283-0.0000 ( 3345 PWs) bands (ev): -11.1443 -11.1443 -10.4387 -10.4387 -10.4053 -10.4053 2.2634 2.2634 2.3478 2.3478 2.4070 2.4070 2.7218 2.7218 2.8895 2.8895 3.5345 3.5345 4.1518 4.1518 4.4107 4.4107 4.8695 4.8695 8.6723 8.6723 8.8061 8.8061 9.1525 9.1525 10.2703 10.2703 k = 0.0679 0.1176-0.0000 ( 3333 PWs) bands (ev): -11.1577 -11.1577 -10.4343 -10.4343 -10.4036 -10.4036 2.2840 2.2840 2.3322 2.3322 2.3908 2.3908 2.7150 2.7150 2.8642 2.8642 3.4705 3.4705 4.1907 4.1907 4.4211 4.4211 4.8903 4.8903 8.6651 8.6651 8.7924 8.7924 9.1376 9.1376 10.2446 10.2446 k = 0.0617 0.1069-0.0000 ( 3329 PWs) bands (ev): -11.1703 -11.1703 -10.4322 -10.4322 -10.4000 -10.4000 2.3007 2.3007 2.3179 2.3179 2.3830 2.3830 2.7057 2.7057 2.8431 2.8431 3.4061 3.4061 4.2289 4.2289 4.4304 4.4304 4.9106 4.9106 8.6579 8.6579 8.7737 8.7737 9.1258 9.1258 10.2269 10.2269 k = 0.0556 0.0962-0.0000 ( 3341 PWs) bands (ev): -11.1820 -11.1820 -10.4318 -10.4318 -10.3951 -10.3951 2.3029 2.3029 2.3079 2.3079 2.3910 2.3910 2.6939 2.6939 2.8262 2.8262 3.3415 3.3415 4.2655 4.2655 4.4387 4.4387 4.9302 4.9302 8.6509 8.6509 8.7520 8.7520 9.1154 9.1154 10.2171 10.2171 k = 0.0494 0.0855-0.0000 ( 3345 PWs) bands (ev): -11.1926 -11.1926 -10.4324 -10.4324 -10.3896 -10.3896 2.2915 2.2915 2.3014 2.3014 2.4150 2.4150 2.6806 2.6806 2.8132 2.8132 3.2769 3.2769 4.2999 4.2999 4.4461 4.4461 4.9486 4.9486 8.6441 8.6441 8.7289 8.7289 9.1052 9.1052 10.2148 10.2148 k = 0.0432 0.0748-0.0000 ( 3349 PWs) bands (ev): -11.2022 -11.2022 -10.4334 -10.4334 -10.3841 -10.3841 2.2806 2.2806 2.2911 2.2911 2.4481 2.4481 2.6666 2.6666 2.8034 2.8034 3.2125 3.2125 4.3314 4.3314 4.4530 4.4530 4.9657 4.9657 8.6376 8.6376 8.7059 8.7059 9.0947 9.0947 10.2192 10.2192 k = 0.0370 0.0642-0.0000 ( 3357 PWs) bands (ev): -11.2107 -11.2107 -10.4346 -10.4346 -10.3789 -10.3789 2.2710 2.2710 2.2804 2.2804 2.4863 2.4863 2.6529 2.6529 2.7960 2.7960 3.1486 3.1486 4.3592 4.3592 4.4597 4.4597 4.9811 4.9811 8.6317 8.6317 8.6841 8.6841 9.0838 9.0838 10.2286 10.2286 k = 0.0309 0.0535-0.0000 ( 3357 PWs) bands (ev): -11.2179 -11.2179 -10.4357 -10.4357 -10.3744 -10.3744 2.2627 2.2627 2.2705 2.2705 2.5279 2.5279 2.6407 2.6407 2.7904 2.7904 3.0853 3.0853 4.3825 4.3825 4.4663 4.4663 4.9946 4.9946 8.6263 8.6263 8.6645 8.6645 9.0731 9.0731 10.2416 10.2416 k = 0.0247 0.0428-0.0000 ( 3355 PWs) bands (ev): -11.2239 -11.2239 -10.4368 -10.4368 -10.3705 -10.3705 2.2557 2.2557 2.2621 2.2621 2.5712 2.5712 2.6316 2.6316 2.7863 2.7863 3.0230 3.0230 4.4008 4.4008 4.4732 4.4732 5.0059 5.0059 8.6216 8.6216 8.6478 8.6478 9.0632 9.0632 10.2561 10.2561 k = 0.0185 0.0321-0.0000 ( 3355 PWs) bands (ev): -11.2286 -11.2286 -10.4376 -10.4376 -10.3674 -10.3674 2.2501 2.2501 2.2556 2.2556 2.6050 2.6050 2.6366 2.6366 2.7833 2.7833 2.9619 2.9619 4.4140 4.4140 4.4801 4.4801 5.0150 5.0150 8.6173 8.6173 8.6347 8.6347 9.0547 9.0547 10.2702 10.2702 k = 0.0123 0.0214-0.0000 ( 3357 PWs) bands (ev): -11.2320 -11.2320 -10.4382 -10.4382 -10.3651 -10.3651 2.2460 2.2460 2.2509 2.2509 2.6077 2.6077 2.6774 2.6774 2.7813 2.7813 2.9023 2.9023 4.4224 4.4224 4.4861 4.4861 5.0215 5.0215 8.6134 8.6134 8.6259 8.6259 9.0481 9.0481 10.2821 10.2821 k = 0.0062 0.0107-0.0000 ( 3357 PWs) bands (ev): -11.2340 -11.2340 -10.4386 -10.4386 -10.3638 -10.3638 2.2435 2.2435 2.2482 2.2482 2.6051 2.6051 2.7268 2.7268 2.7809 2.7809 2.8451 2.8451 4.4270 4.4270 4.4903 4.4903 5.0255 5.0255 8.6102 8.6102 8.6213 8.6213 9.0440 9.0440 10.2902 10.2902 k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -11.2347 -11.2347 -10.4387 -10.4387 -10.3633 -10.3633 2.2426 2.2426 2.2473 2.2473 2.6041 2.6041 2.7609 2.7609 2.7893 2.7893 2.8000 2.8000 4.4285 4.4285 4.4918 4.4918 5.0269 5.0269 8.6089 8.6089 8.6200 8.6200 9.0426 9.0426 10.2931 10.2931 k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -11.2347 -11.2347 -10.4387 -10.4387 -10.3633 -10.3633 2.2426 2.2426 2.2473 2.2473 2.6041 2.6041 2.7609 2.7609 2.7893 2.7893 2.8000 2.8000 4.4285 4.4285 4.4918 4.4918 5.0269 5.0269 8.6089 8.6089 8.6200 8.6200 9.0426 9.0426 10.2931 10.2931 k = 0.0000 0.0000 0.0124 ( 3357 PWs) bands (ev): -11.2341 -11.2341 -10.4395 -10.4395 -10.3630 -10.3630 2.2393 2.2393 2.2437 2.2437 2.5850 2.5850 2.7622 2.7622 2.8040 2.8040 2.8113 2.8113 4.4278 4.4278 4.4912 4.4912 5.0236 5.0236 8.6106 8.6106 8.6218 8.6218 9.0466 9.0466 10.2778 10.2778 k = 0.0000 0.0000 0.0247 ( 3356 PWs) bands (ev): -11.2322 -11.2322 -10.4417 -10.4417 -10.3621 -10.3621 2.2298 2.2298 2.2335 2.2335 2.5411 2.5411 2.7725 2.7725 2.8156 2.8156 2.8575 2.8575 4.4258 4.4258 4.4895 4.4895 5.0137 5.0137 8.6158 8.6158 8.6273 8.6273 9.0583 9.0583 10.2518 10.2518 k = 0.0000 0.0000 0.0371 ( 3356 PWs) bands (ev): -11.2290 -11.2290 -10.4453 -10.4453 -10.3607 -10.3607 2.2149 2.2149 2.2176 2.2176 2.4876 2.4876 2.7912 2.7912 2.8339 2.8339 2.9121 2.9121 4.4225 4.4225 4.4867 4.4867 4.9975 4.9975 8.6243 8.6243 8.6363 8.6363 9.0776 9.0776 10.2276 10.2276 k = 0.0000 0.0000 0.0494 ( 3356 PWs) bands (ev): -11.2247 -11.2247 -10.4501 -10.4501 -10.3589 -10.3589 2.1957 2.1957 2.1973 2.1973 2.4308 2.4308 2.8163 2.8163 2.8579 2.8579 2.9696 2.9696 4.4179 4.4179 4.4828 4.4828 4.9753 4.9753 8.6360 8.6360 8.6488 8.6488 9.1039 9.1039 10.2076 10.2076 k = 0.0000 0.0000 0.0618 ( 3374 PWs) bands (ev): -11.2191 -11.2191 -10.4560 -10.4560 -10.3568 -10.3568 2.1732 2.1732 2.1737 2.1737 2.3730 2.3730 2.8461 2.8461 2.8863 2.8863 3.0280 3.0280 4.4121 4.4121 4.4779 4.4779 4.9477 4.9477 8.6508 8.6508 8.6646 8.6646 9.1367 9.1367 10.1926 10.1926 k = 0.0000 0.0000 0.0742 ( 3344 PWs) bands (ev): -11.2124 -11.2124 -10.4629 -10.4629 -10.3545 -10.3545 2.1482 2.1482 2.1486 2.1486 2.3154 2.3154 2.8794 2.8794 2.9181 2.9181 3.0863 3.0863 4.4053 4.4053 4.4721 4.4721 4.9150 4.9150 8.6684 8.6684 8.6836 8.6836 9.1752 9.1752 10.1830 10.1830 k = 0.0000 0.0000 0.0865 ( 3362 PWs) bands (ev): -11.2046 -11.2046 -10.4708 -10.4708 -10.3521 -10.3521 2.1214 2.1214 2.1226 2.1226 2.2587 2.2587 2.9150 2.9150 2.9523 2.9523 3.1438 3.1438 4.3974 4.3974 4.4656 4.4656 4.8780 4.8780 8.6888 8.6888 8.7055 8.7055 9.2186 9.2186 10.1793 10.1793 k = 0.0000 0.0000 0.0989 ( 3350 PWs) bands (ev): -11.1957 -11.1957 -10.4794 -10.4794 -10.3497 -10.3497 2.0940 2.0940 2.0959 2.0959 2.2034 2.2034 2.9523 2.9523 2.9881 2.9881 3.2003 3.2003 4.3887 4.3887 4.4583 4.4583 4.8373 4.8373 8.7115 8.7115 8.7300 8.7300 9.2660 9.2660 10.1816 10.1816 k = 0.0000 0.0000 0.1112 ( 3350 PWs) bands (ev): -11.1859 -11.1859 -10.4888 -10.4888 -10.3474 -10.3474 2.0666 2.0666 2.0692 2.0692 2.1498 2.1498 2.9906 2.9906 3.0248 3.0248 3.2554 3.2554 4.3792 4.3792 4.4506 4.4506 4.7935 4.7935 8.7363 8.7363 8.7569 8.7569 9.3162 9.3162 10.1902 10.1902 k = 0.0000 0.0000 0.1236 ( 3350 PWs) bands (ev): -11.1751 -11.1751 -10.4989 -10.4989 -10.3450 -10.3450 2.0395 2.0395 2.0427 2.0427 2.0983 2.0983 3.0293 3.0293 3.0619 3.0619 3.3090 3.3090 4.3691 4.3691 4.4424 4.4424 4.7473 4.7473 8.7628 8.7628 8.7858 8.7858 9.3682 9.3682 10.2052 10.2052 k = 0.0000 0.0000 0.1360 ( 3350 PWs) bands (ev): -11.1635 -11.1635 -10.5096 -10.5096 -10.3427 -10.3427 2.0127 2.0127 2.0168 2.0168 2.0493 2.0493 3.0680 3.0680 3.0988 3.0988 3.3609 3.3609 4.3585 4.3585 4.4340 4.4340 4.6993 4.6993 8.7908 8.7908 8.8164 8.8164 9.4209 9.4209 10.2269 10.2269 k = 0.0000 0.0000 0.1483 ( 3350 PWs) bands (ev): -11.1511 -11.1511 -10.5209 -10.5209 -10.3405 -10.3405 1.9850 1.9850 1.9919 1.9919 2.0045 2.0045 3.1062 3.1062 3.1353 3.1353 3.4111 3.4111 4.3475 4.3475 4.4255 4.4255 4.6502 4.6502 8.8198 8.8198 8.8483 8.8483 9.4733 9.4733 10.2551 10.2551 k = 0.0000 0.0000 0.1607 ( 3350 PWs) bands (ev): -11.1382 -11.1382 -10.5326 -10.5326 -10.3384 -10.3384 1.9507 1.9507 1.9681 1.9681 1.9702 1.9702 3.1435 3.1435 3.1708 3.1708 3.4594 3.4594 4.3363 4.3363 4.4171 4.4171 4.6005 4.6005 8.8495 8.8495 8.8811 8.8811 9.5244 9.5244 10.2899 10.2899 k = 0.0000 0.0000 0.1730 ( 3350 PWs) bands (ev): -11.1247 -11.1247 -10.5448 -10.5448 -10.3365 -10.3365 1.9110 1.9110 1.9452 1.9452 1.9455 1.9455 3.1797 3.1797 3.2050 3.2050 3.5058 3.5058 4.3251 4.3251 4.4087 4.4087 4.5507 4.5507 8.8794 8.8794 8.9144 8.9144 9.5733 9.5733 10.3309 10.3309 k = 0.0000 0.0000 0.1854 ( 3350 PWs) bands (ev): -11.1109 -11.1109 -10.5572 -10.5572 -10.3346 -10.3346 1.8725 1.8725 1.9234 1.9234 1.9244 1.9244 3.2145 3.2145 3.2376 3.2376 3.5504 3.5504 4.3138 4.3138 4.4007 4.4007 4.5013 4.5013 8.9091 8.9091 8.9477 8.9477 9.6194 9.6194 10.3776 10.3776 k = 0.0000 0.0000 0.1978 ( 3350 PWs) bands (ev): -11.0969 -11.0969 -10.5697 -10.5697 -10.3329 -10.3329 1.8367 1.8367 1.9035 1.9035 1.9048 1.9048 3.2474 3.2474 3.2683 3.2683 3.5932 3.5932 4.3027 4.3027 4.3930 4.3930 4.4529 4.4529 8.9382 8.9382 8.9805 8.9805 9.6622 9.6622 10.4292 10.4292 k = 0.0000 0.0000 0.2101 ( 3338 PWs) bands (ev): -11.0829 -11.0829 -10.5823 -10.5823 -10.3313 -10.3313 1.8038 1.8038 1.8854 1.8854 1.8868 1.8868 3.2782 3.2782 3.2969 3.2969 3.6342 3.6342 4.2916 4.2916 4.3858 4.3858 4.4059 4.4059 8.9663 8.9663 9.0123 9.0123 9.7014 9.7014 10.4846 10.4846 k = 0.0000 0.0000 0.2225 ( 3338 PWs) bands (ev): -11.0691 -11.0691 -10.5947 -10.5947 -10.3298 -10.3298 1.7741 1.7741 1.8691 1.8691 1.8706 1.8706 3.3067 3.3067 3.3232 3.3232 3.6735 3.6735 4.2803 4.2803 4.3611 4.3611 4.3792 4.3792 8.9929 8.9929 9.0427 9.0427 9.7368 9.7368 10.5427 10.5427 k = 0.0000 0.0000 0.2348 ( 3338 PWs) bands (ev): -11.0557 -11.0557 -10.6067 -10.6067 -10.3285 -10.3285 1.7476 1.7476 1.8546 1.8546 1.8561 1.8561 3.3325 3.3325 3.3468 3.3468 3.7111 3.7111 4.2674 4.2674 4.3202 4.3202 4.3733 4.3733 9.0176 9.0176 9.0711 9.0711 9.7683 9.7683 10.6020 10.6020 k = 0.0000 0.0000 0.2472 ( 3338 PWs) bands (ev): -11.0431 -11.0431 -10.6182 -10.6182 -10.3274 -10.3274 1.7245 1.7245 1.8420 1.8420 1.8434 1.8434 3.3555 3.3555 3.3676 3.3676 3.7470 3.7470 4.2482 4.2482 4.2887 4.2887 4.3681 4.3681 9.0400 9.0400 9.0970 9.0970 9.7959 9.7959 10.6609 10.6609 k = 0.0000 0.0000 0.2596 ( 3338 PWs) bands (ev): -11.0315 -11.0315 -10.6287 -10.6287 -10.3264 -10.3264 1.7048 1.7048 1.8313 1.8313 1.8327 1.8327 3.3753 3.3753 3.3855 3.3855 3.7810 3.7810 4.2182 4.2182 4.2713 4.2713 4.3636 4.3636 9.0597 9.0597 9.1199 9.1199 9.8194 9.8194 10.7176 10.7176 k = 0.0000 0.0000 0.2719 ( 3338 PWs) bands (ev): -11.0213 -11.0213 -10.6380 -10.6380 -10.3256 -10.3256 1.6887 1.6887 1.8224 1.8224 1.8238 1.8238 3.3919 3.3919 3.4003 3.4003 3.8129 3.8129 4.1845 4.1845 4.2618 4.2618 4.3599 4.3599 9.0763 9.0763 9.1395 9.1395 9.8389 9.8389 10.7698 10.7698 k = 0.0000 0.0000 0.2843 ( 3320 PWs) bands (ev): -11.0128 -11.0128 -10.6457 -10.6457 -10.3249 -10.3249 1.6761 1.6761 1.8156 1.8156 1.8169 1.8169 3.4049 3.4049 3.4120 3.4120 3.8419 3.8419 4.1526 4.1526 4.2555 4.2555 4.3570 4.3570 9.0896 9.0896 9.1551 9.1551 9.8541 9.8541 10.8150 10.8150 k = 0.0000 0.0000 0.2966 ( 3296 PWs) bands (ev): -11.0064 -11.0064 -10.6515 -10.6515 -10.3245 -10.3245 1.6670 1.6670 1.8106 1.8106 1.8120 1.8120 3.4144 3.4144 3.4203 3.4203 3.8664 3.8664 4.1256 4.1256 4.2513 4.2513 4.3549 4.3549 9.0993 9.0993 9.1666 9.1666 9.8651 9.8651 10.8504 10.8504 k = 0.0000 0.0000 0.3090 ( 3302 PWs) bands (ev): -11.0024 -11.0024 -10.6552 -10.6552 -10.3242 -10.3242 1.6616 1.6616 1.8077 1.8077 1.8090 1.8090 3.4201 3.4201 3.4254 3.4254 3.8837 3.8837 4.1066 4.1066 4.2489 4.2489 4.3537 4.3537 9.1052 9.1052 9.1736 9.1736 9.8717 9.8717 10.8730 10.8730 k = 0.0000 0.0000 0.3214 ( 3302 PWs) bands (ev): -11.0011 -11.0011 -10.6564 -10.6564 -10.3241 -10.3241 1.6598 1.6598 1.8067 1.8067 1.8080 1.8080 3.4220 3.4220 3.4271 3.4271 3.8901 3.8901 4.0997 4.0997 4.2480 4.2480 4.3533 4.3533 9.1071 9.1071 9.1759 9.1759 9.8739 9.8739 10.8807 10.8808 k = 0.0000 0.0000 0.3214 ( 3302 PWs) bands (ev): -11.0011 -11.0011 -10.6564 -10.6564 -10.3241 -10.3241 1.6598 1.6598 1.8067 1.8067 1.8080 1.8080 3.4220 3.4220 3.4271 3.4271 3.8901 3.8901 4.0997 4.0997 4.2480 4.2480 4.3533 4.3533 9.1071 9.1071 9.1759 9.1759 9.8739 9.8739 10.8808 10.8808 k = 0.0106 0.0061 0.3214 ( 3320 PWs) bands (ev): -11.0007 -11.0007 -10.6562 -10.6562 -10.3244 -10.3244 1.6608 1.6608 1.8080 1.8080 1.8095 1.8095 3.4162 3.4162 3.4265 3.4265 3.8981 3.8981 4.0866 4.0866 4.2538 4.2538 4.3568 4.3568 9.1081 9.1081 9.1768 9.1768 9.8715 9.8715 10.8819 10.8819 k = 0.0213 0.0123 0.3214 ( 3328 PWs) bands (ev): -10.9996 -10.9996 -10.6554 -10.6554 -10.3252 -10.3252 1.6636 1.6636 1.8111 1.8111 1.8149 1.8149 3.3952 3.3952 3.4300 3.4300 3.9205 3.9205 4.0540 4.0540 4.2638 4.2638 4.3682 4.3682 9.1111 9.1111 9.1796 9.1796 9.8645 9.8645 10.8850 10.8850 k = 0.0319 0.0184 0.3214 ( 3326 PWs) bands (ev): -10.9978 -10.9978 -10.6542 -10.6542 -10.3266 -10.3266 1.6684 1.6684 1.8159 1.8159 1.8241 1.8241 3.3632 3.3632 3.4365 3.4365 3.9535 3.9535 4.0112 4.0112 4.2691 4.2691 4.3879 4.3879 9.1156 9.1156 9.1846 9.1846 9.8532 9.8532 10.8892 10.8892 k = 0.0426 0.0246 0.3214 ( 3318 PWs) bands (ev): -10.9954 -10.9954 -10.6524 -10.6524 -10.3284 -10.3284 1.6750 1.6750 1.8226 1.8226 1.8370 1.8370 3.3242 3.3242 3.4457 3.4457 3.9579 3.9579 3.9983 3.9983 4.2677 4.2677 4.4131 4.4131 9.1214 9.1214 9.1919 9.1919 9.8382 9.8382 10.8937 10.8937 k = 0.0532 0.0307 0.3214 ( 3314 PWs) bands (ev): -10.9922 -10.9922 -10.6502 -10.6502 -10.3307 -10.3307 1.6836 1.6836 1.8310 1.8310 1.8536 1.8536 3.2808 3.2808 3.4576 3.4576 3.9058 3.9058 4.0429 4.0429 4.2610 4.2610 4.4406 4.4406 9.1277 9.1277 9.2021 9.2021 9.8203 9.8203 10.8978 10.8978 k = 0.0638 0.0369 0.3214 ( 3312 PWs) bands (ev): -10.9885 -10.9885 -10.6476 -10.6476 -10.3334 -10.3334 1.6939 1.6939 1.8414 1.8414 1.8737 1.8737 3.2348 3.2348 3.4720 3.4720 3.8497 3.8497 4.0914 4.0914 4.2505 4.2505 4.4682 4.4682 9.1340 9.1340 9.2155 9.2155 9.8001 9.8001 10.9016 10.9016 k = 0.0745 0.0430 0.3214 ( 3322 PWs) bands (ev): -10.9843 -10.9843 -10.6444 -10.6444 -10.3365 -10.3365 1.7061 1.7061 1.8534 1.8534 1.8972 1.8972 3.1874 3.1874 3.4889 3.4889 3.7916 3.7916 4.1413 4.1413 4.2371 4.2371 4.4945 4.4945 9.1397 9.1397 9.2323 9.2323 9.7786 9.7786 10.9055 10.9055 k = 0.0851 0.0491 0.3214 ( 3322 PWs) bands (ev): -10.9796 -10.9796 -10.6409 -10.6409 -10.3399 -10.3399 1.7200 1.7200 1.8673 1.8673 1.9242 1.9242 3.1394 3.1394 3.5082 3.5082 3.7323 3.7323 4.1905 4.1905 4.2223 4.2223 4.5190 4.5190 9.1446 9.1446 9.2524 9.2524 9.7566 9.7566 10.9097 10.9097 k = 0.0957 0.0553 0.3214 ( 3326 PWs) bands (ev): -10.9746 -10.9746 -10.6369 -10.6369 -10.3434 -10.3434 1.7357 1.7357 1.8828 1.8828 1.9543 1.9543 3.0911 3.0911 3.5299 3.5299 3.6725 3.6725 4.2002 4.2002 4.2443 4.2443 4.5414 4.5414 9.1484 9.1484 9.2757 9.2757 9.7348 9.7348 10.9147 10.9147 k = 0.1064 0.0614 0.3214 ( 3330 PWs) bands (ev): -10.9693 -10.9693 -10.6325 -10.6325 -10.3471 -10.3471 1.7530 1.7530 1.8999 1.8999 1.9876 1.9876 3.0427 3.0427 3.5537 3.5537 3.6130 3.6130 4.1806 4.1806 4.2926 4.2926 4.5615 4.5615 9.1509 9.1509 9.3018 9.3018 9.7141 9.7141 10.9209 10.9209 k = 0.1170 0.0676 0.3214 ( 3326 PWs) bands (ev): -10.9638 -10.9638 -10.6277 -10.6277 -10.3507 -10.3507 1.7720 1.7720 1.9186 1.9186 2.0237 2.0237 2.9943 2.9943 3.5522 3.5522 3.5816 3.5816 4.1585 4.1585 4.3402 4.3402 4.5793 4.5793 9.1518 9.1518 9.3305 9.3305 9.6952 9.6952 10.9285 10.9285 k = 0.1277 0.0737 0.3214 ( 3324 PWs) bands (ev): -10.9583 -10.9583 -10.6225 -10.6225 -10.3543 -10.3543 1.7926 1.7926 1.9388 1.9388 2.0625 2.0625 2.9459 2.9459 3.4953 3.4953 3.6093 3.6093 4.1346 4.1346 4.3859 4.3859 4.5948 4.5948 9.1509 9.1509 9.3614 9.3614 9.6788 9.6788 10.9377 10.9377 k = 0.1383 0.0798 0.3214 ( 3332 PWs) bands (ev): -10.9529 -10.9529 -10.6170 -10.6170 -10.3577 -10.3577 1.8148 1.8148 1.9604 1.9604 2.1038 2.1038 2.8973 2.8973 3.4399 3.4399 3.6397 3.6397 4.1092 4.1092 4.4294 4.4294 4.6080 4.6080 9.1479 9.1479 9.3941 9.3941 9.6657 9.6657 10.9485 10.9485 k = 0.1489 0.0860 0.3214 ( 3328 PWs) bands (ev): -10.9478 -10.9478 -10.6110 -10.6110 -10.3608 -10.3608 1.8385 1.8385 1.9833 1.9833 2.1473 2.1473 2.8482 2.8482 3.3873 3.3873 3.6720 3.6720 4.0826 4.0826 4.4702 4.4702 4.6191 4.6191 9.1426 9.1426 9.4284 9.4284 9.6564 9.6564 10.9608 10.9608 k = 0.1596 0.0921 0.3214 ( 3324 PWs) bands (ev): -10.9431 -10.9431 -10.6046 -10.6046 -10.3636 -10.3636 1.8636 1.8636 2.0075 2.0075 2.1925 2.1925 2.7984 2.7984 3.3385 3.3385 3.7060 3.7060 4.0549 4.0549 4.5082 4.5082 4.6282 4.6282 9.1350 9.1350 9.4636 9.4636 9.6515 9.6515 10.9746 10.9746 k = 0.1702 0.0983 0.3214 ( 3328 PWs) bands (ev): -10.9388 -10.9388 -10.5977 -10.5977 -10.3659 -10.3659 1.8900 1.8900 2.0329 2.0329 2.2390 2.2390 2.7478 2.7478 3.2942 3.2942 3.7415 3.7415 4.0265 4.0265 4.5429 4.5429 4.6355 4.6355 9.1252 9.1252 9.4993 9.4993 9.6515 9.6515 10.9897 10.9897 k = 0.1809 0.1044 0.3214 ( 3328 PWs) bands (ev): -10.9353 -10.9353 -10.5905 -10.5905 -10.3677 -10.3677 1.9177 1.9177 2.0593 2.0593 2.2862 2.2862 2.6966 2.6966 3.2550 3.2550 3.7781 3.7781 3.9977 3.9977 4.5740 4.5740 4.6412 4.6412 9.1133 9.1133 9.5344 9.5344 9.6570 9.6570 11.0059 11.0059 k = 0.1915 0.1106 0.3214 ( 3334 PWs) bands (ev): -10.9325 -10.9325 -10.5827 -10.5827 -10.3689 -10.3689 1.9465 1.9465 2.0867 2.0867 2.3327 2.3327 2.6455 2.6455 3.2217 3.2217 3.8148 3.8148 3.9695 3.9695 4.6008 4.6008 4.6460 4.6460 9.0999 9.0999 9.5674 9.5674 9.6691 9.6691 11.0228 11.0228 k = 0.2021 0.1167 0.3214 ( 3338 PWs) bands (ev): -10.9305 -10.9305 -10.5745 -10.5745 -10.3695 -10.3695 1.9763 1.9763 2.1151 2.1151 2.3761 2.3761 2.5965 2.5965 3.1947 3.1947 3.8483 3.8483 3.9450 3.9450 4.6218 4.6218 4.6516 4.6516 9.0854 9.0854 9.5963 9.5963 9.6892 9.6892 11.0401 11.0401 k = 0.2128 0.1228 0.3214 ( 3340 PWs) bands (ev): -10.9295 -10.9295 -10.5658 -10.5658 -10.3695 -10.3695 2.0069 2.0069 2.1442 2.1442 2.4085 2.4085 2.5574 2.5574 3.1744 3.1744 3.8648 3.8648 3.9382 3.9382 4.6333 4.6333 4.6616 4.6616 9.0701 9.0701 9.6203 9.6203 9.7175 9.7175 11.0574 11.0574 k = 0.2234 0.1290 0.3214 ( 3332 PWs) bands (ev): -10.9295 -10.9295 -10.5565 -10.5565 -10.3688 -10.3688 2.0382 2.0382 2.1740 2.1740 2.4096 2.4096 2.5482 2.5482 3.1612 3.1612 3.8502 3.8502 3.9632 3.9632 4.6364 4.6364 4.6750 4.6750 9.0546 9.0546 9.6404 9.6404 9.7523 9.7523 11.0745 11.0745 k = 0.2340 0.1351 0.3214 ( 3328 PWs) bands (ev): -10.9305 -10.9305 -10.5468 -10.5468 -10.3675 -10.3675 2.0695 2.0695 2.2044 2.2044 2.3750 2.3750 2.5733 2.5733 3.1552 3.1552 3.8225 3.8225 4.0017 4.0017 4.6356 4.6356 4.6875 4.6875 9.0394 9.0394 9.6584 9.6584 9.7913 9.7913 11.0907 11.0907 k = 0.2447 0.1413 0.3214 ( 3328 PWs) bands (ev): -10.9325 -10.9325 -10.5367 -10.5367 -10.3657 -10.3657 2.0999 2.0999 2.2352 2.2352 2.3272 2.3272 2.6109 2.6109 3.1568 3.1568 3.7914 3.7914 4.0440 4.0440 4.6327 4.6327 4.6974 4.6974 9.0247 9.0247 9.6755 9.6755 9.8328 9.8328 11.1058 11.1058 k = 0.2553 0.1474 0.3214 ( 3318 PWs) bands (ev): -10.9354 -10.9354 -10.5261 -10.5261 -10.3633 -10.3633 2.1265 2.1265 2.2631 2.2631 2.2823 2.2823 2.6506 2.6506 3.1660 3.1660 3.7590 3.7590 4.0878 4.0878 4.6285 4.6285 4.7041 4.7041 9.0109 9.0109 9.6921 9.6921 9.8756 9.8756 11.1194 11.1194 k = 0.2660 0.1536 0.3214 ( 3318 PWs) bands (ev): -10.9392 -10.9392 -10.5152 -10.5152 -10.3604 -10.3604 2.1381 2.1381 2.2424 2.2424 2.3003 2.3003 2.6890 2.6890 3.1828 3.1828 3.7261 3.7261 4.1324 4.1324 4.6232 4.6232 4.7077 4.7077 8.9982 8.9982 9.7083 9.7083 9.9193 9.9193 11.1311 11.1311 k = 0.2766 0.1597 0.3214 ( 3314 PWs) bands (ev): -10.9438 -10.9438 -10.5040 -10.5040 -10.3570 -10.3570 2.1149 2.1149 2.2432 2.2432 2.3319 2.3319 2.7249 2.7249 3.2070 3.2070 3.6929 3.6929 4.1774 4.1774 4.6170 4.6170 4.7082 4.7082 8.9869 8.9869 9.7242 9.7242 9.9635 9.9635 11.1405 11.1405 k = 0.2872 0.1658 0.3214 ( 3322 PWs) bands (ev): -10.9491 -10.9491 -10.4926 -10.4926 -10.3533 -10.3533 2.0688 2.0688 2.2670 2.2670 2.3641 2.3641 2.7580 2.7580 3.2378 3.2378 3.6596 3.6596 4.2222 4.2222 4.6099 4.6099 4.7059 4.7059 8.9770 8.9770 9.7395 9.7395 10.0078 10.0078 11.1475 11.1475 k = 0.2979 0.1720 0.3214 ( 3320 PWs) bands (ev): -10.9549 -10.9549 -10.4812 -10.4812 -10.3493 -10.3493 2.0169 2.0169 2.2976 2.2976 2.3965 2.3965 2.7885 2.7885 3.2745 3.2745 3.6263 3.6263 4.2667 4.2667 4.6021 4.6021 4.7010 4.7010 8.9688 8.9688 9.7542 9.7542 10.0520 10.0520 11.1519 11.1519 k = 0.3085 0.1781 0.3214 ( 3322 PWs) bands (ev): -10.9612 -10.9612 -10.4697 -10.4697 -10.3451 -10.3451 1.9642 1.9642 2.3300 2.3300 2.4289 2.4289 2.8170 2.8170 3.3157 3.3157 3.5931 3.5931 4.3105 4.3105 4.5935 4.5935 4.6938 4.6938 8.9621 8.9621 9.7681 9.7681 10.0960 10.0960 11.1535 11.1535 k = 0.3191 0.1843 0.3214 ( 3318 PWs) bands (ev): -10.9679 -10.9679 -10.4583 -10.4583 -10.3407 -10.3407 1.9121 1.9121 2.3629 2.3629 2.4613 2.4613 2.8441 2.8441 3.3605 3.3605 3.5602 3.5602 4.3531 4.3531 4.5843 4.5843 4.6848 4.6848 8.9572 8.9572 9.7811 9.7811 10.1395 10.1395 11.1522 11.1522 k = 0.3298 0.1904 0.3214 ( 3322 PWs) bands (ev): -10.9747 -10.9747 -10.4471 -10.4471 -10.3362 -10.3362 1.8615 1.8615 2.3955 2.3955 2.4936 2.4936 2.8704 2.8704 3.4075 3.4075 3.5275 3.5275 4.3940 4.3940 4.5747 4.5747 4.6744 4.6744 8.9539 8.9539 9.7932 9.7932 10.1823 10.1823 11.1482 11.1482 k = 0.3404 0.1965 0.3214 ( 3322 PWs) bands (ev): -10.9817 -10.9817 -10.4362 -10.4362 -10.3316 -10.3316 1.8129 1.8129 2.4275 2.4275 2.5256 2.5256 2.8963 2.8963 3.4559 3.4559 3.4952 3.4952 4.4320 4.4320 4.5651 4.5651 4.6632 4.6632 8.9523 8.9523 9.8043 9.8043 10.2242 10.2242 11.1415 11.1415 k = 0.3511 0.2027 0.3214 ( 3326 PWs) bands (ev): -10.9887 -10.9887 -10.4257 -10.4257 -10.3269 -10.3269 1.7664 1.7664 2.4583 2.4583 2.5574 2.5574 2.9223 2.9223 3.4626 3.4626 3.5053 3.5053 4.4645 4.4645 4.5574 4.5574 4.6523 4.6523 8.9522 8.9522 9.8144 9.8144 10.2651 10.2651 11.1322 11.1322 k = 0.3617 0.2088 0.3214 ( 3326 PWs) bands (ev): -10.9957 -10.9957 -10.4156 -10.4156 -10.3224 -10.3224 1.7224 1.7224 2.4879 2.4879 2.5888 2.5888 2.9484 2.9484 3.4311 3.4311 3.5539 3.5539 4.4849 4.4849 4.5572 4.5572 4.6428 4.6428 8.9537 8.9537 9.8235 9.8235 10.3046 10.3046 11.1206 11.1206 k = 0.3723 0.2150 0.3214 ( 3314 PWs) bands (ev): -11.0024 -11.0024 -10.4060 -10.4060 -10.3178 -10.3178 1.6810 1.6810 2.5160 2.5160 2.6197 2.6197 2.9748 2.9748 3.3999 3.3999 3.6019 3.6019 4.4861 4.4861 4.5687 4.5687 4.6374 4.6374 8.9564 8.9564 9.8317 9.8317 10.3426 10.3426 11.1068 11.1068 k = 0.3830 0.2211 0.3214 ( 3314 PWs) bands (ev): -11.0090 -11.0090 -10.3971 -10.3971 -10.3135 -10.3135 1.6425 1.6425 2.5423 2.5423 2.6502 2.6502 3.0013 3.0013 3.3692 3.3692 3.6485 3.6485 4.4741 4.4741 4.5806 4.5806 4.6418 4.6418 8.9604 8.9604 9.8389 9.8389 10.3788 10.3788 11.0912 11.0912 k = 0.3936 0.2273 0.3214 ( 3310 PWs) bands (ev): -11.0152 -11.0152 -10.3888 -10.3888 -10.3092 -10.3092 1.6068 1.6068 2.5667 2.5667 2.6801 2.6801 3.0278 3.0278 3.3391 3.3391 3.6934 3.6934 4.4561 4.4561 4.5830 4.5830 4.6588 4.6588 8.9654 8.9654 9.8454 9.8454 10.4130 10.4130 11.0741 11.0741 k = 0.4043 0.2334 0.3214 ( 3306 PWs) bands (ev): -11.0210 -11.0210 -10.3812 -10.3812 -10.3052 -10.3052 1.5743 1.5743 2.5890 2.5890 2.7094 2.7094 3.0538 3.0538 3.3096 3.3096 3.7361 3.7361 4.4351 4.4351 4.5794 4.5794 4.6821 4.6821 8.9711 8.9711 9.8510 9.8510 10.4449 10.4449 11.0558 11.0558 k = 0.4149 0.2395 0.3214 ( 3314 PWs) bands (ev): -11.0263 -11.0263 -10.3744 -10.3744 -10.3015 -10.3015 1.5449 1.5449 2.6092 2.6092 2.7379 2.7379 3.0791 3.0791 3.2810 3.2810 3.7764 3.7764 4.4123 4.4123 4.5741 4.5741 4.7064 4.7064 8.9773 8.9773 9.8560 9.8560 10.4743 10.4743 11.0369 11.0369 k = 0.4255 0.2457 0.3214 ( 3314 PWs) bands (ev): -11.0311 -11.0311 -10.3683 -10.3683 -10.2980 -10.2980 1.5187 1.5187 2.6271 2.6271 2.7656 2.7656 3.1030 3.1030 3.2536 3.2536 3.8140 3.8140 4.3887 4.3887 4.5688 4.5688 4.7293 4.7293 8.9837 8.9837 9.8605 9.8605 10.5009 10.5009 11.0180 11.0180 k = 0.4362 0.2518 0.3214 ( 3318 PWs) bands (ev): -11.0354 -11.0354 -10.3631 -10.3631 -10.2948 -10.2948 1.4959 1.4959 2.6427 2.6427 2.7923 2.7923 3.1245 3.1245 3.2278 3.2278 3.8485 3.8485 4.3651 4.3651 4.5639 4.5639 4.7501 4.7501 8.9900 8.9900 9.8643 9.8643 10.5246 10.5246 10.9996 10.9996 k = 0.4468 0.2580 0.3214 ( 3322 PWs) bands (ev): -11.0391 -11.0391 -10.3587 -10.3587 -10.2921 -10.2921 1.4765 1.4765 2.6559 2.6559 2.8176 2.8176 3.1422 3.1422 3.2051 3.2051 3.8797 3.8797 4.3422 4.3422 4.5597 4.5597 4.7682 4.7682 8.9960 8.9960 9.8676 9.8676 10.5450 10.5450 10.9825 10.9825 k = 0.4574 0.2641 0.3214 ( 3330 PWs) bands (ev): -11.0422 -11.0422 -10.3550 -10.3550 -10.2898 -10.2898 1.4606 1.4606 2.6667 2.6667 2.8410 2.8410 3.1507 3.1507 3.1907 3.1907 3.9071 3.9071 4.3209 4.3209 4.5562 4.5562 4.7833 4.7833 9.0014 9.0014 9.8704 9.8704 10.5621 10.5621 10.9673 10.9673 k = 0.4681 0.2702 0.3214 ( 3330 PWs) bands (ev): -11.0446 -11.0446 -10.3522 -10.3522 -10.2879 -10.2879 1.4481 1.4481 2.6752 2.6752 2.8617 2.8617 3.1435 3.1435 3.1915 3.1915 3.9299 3.9299 4.3022 4.3022 4.5535 4.5535 4.7952 4.7952 9.0059 9.0059 9.8727 9.8727 10.5755 10.5755 10.9547 10.9547 k = 0.4787 0.2764 0.3214 ( 3326 PWs) bands (ev): -11.0463 -11.0463 -10.3502 -10.3502 -10.2866 -10.2866 1.4392 1.4392 2.6812 2.6812 2.8784 2.8784 3.1305 3.1305 3.1984 3.1984 3.9474 3.9474 4.2874 4.2874 4.5516 4.5516 4.8038 4.8038 9.0092 9.0092 9.8743 9.8743 10.5852 10.5852 10.9452 10.9452 k = 0.4894 0.2825 0.3214 ( 3326 PWs) bands (ev): -11.0474 -11.0474 -10.3490 -10.3490 -10.2858 -10.2858 1.4338 1.4338 2.6848 2.6848 2.8896 2.8896 3.1205 3.1205 3.2037 3.2037 3.9585 3.9585 4.2778 4.2778 4.5504 4.5504 4.8090 4.8090 9.0113 9.0113 9.8753 9.8753 10.5911 10.5911 10.9393 10.9393 k = 0.5000 0.2887 0.3214 ( 3328 PWs) bands (ev): -11.0477 -11.0477 -10.3486 -10.3486 -10.2855 -10.2855 1.4320 1.4320 2.6860 2.6860 2.8936 2.8936 3.1169 3.1169 3.2055 3.2055 3.9623 3.9623 4.2745 4.2745 4.5500 4.5500 4.8108 4.8108 9.0120 9.0120 9.8756 9.8756 10.5931 10.5931 10.9373 10.9373 k = 0.5000 0.2887 0.3214 ( 3328 PWs) bands (ev): -11.0477 -11.0477 -10.3486 -10.3486 -10.2855 -10.2855 1.4320 1.4320 2.6860 2.6860 2.8936 2.8936 3.1169 3.1169 3.2055 3.2055 3.9623 3.9623 4.2745 4.2745 4.5500 4.5500 4.8108 4.8108 9.0120 9.0120 9.8756 9.8756 10.5931 10.5931 10.9373 10.9373 k = 0.4938 0.2994 0.3214 ( 3328 PWs) bands (ev): -11.0473 -11.0473 -10.3487 -10.3487 -10.2858 -10.2858 1.4335 1.4335 2.6837 2.6837 2.8969 2.8969 3.1142 3.1142 3.2060 3.2060 3.9646 3.9646 4.2737 4.2737 4.5489 4.5489 4.8113 4.8113 9.0132 9.0132 9.8748 9.8748 10.5912 10.5912 10.9369 10.9369 k = 0.4877 0.3101 0.3214 ( 3332 PWs) bands (ev): -11.0459 -11.0459 -10.3489 -10.3489 -10.2867 -10.2867 1.4380 1.4380 2.6771 2.6771 2.9064 2.9064 3.1064 3.1064 3.2073 3.2073 3.9714 3.9714 4.2715 4.2715 4.5456 4.5456 4.8129 4.8129 9.0166 9.0166 9.8724 9.8724 10.5858 10.5858 10.9357 10.9357 k = 0.4815 0.3208 0.3214 ( 3330 PWs) bands (ev): -11.0436 -11.0436 -10.3491 -10.3491 -10.2881 -10.2881 1.4454 1.4454 2.6670 2.6670 2.9212 2.9212 3.0943 3.0943 3.2092 3.2092 3.9822 3.9822 4.2679 4.2679 4.5400 4.5400 4.8155 4.8155 9.0222 9.0222 9.8685 9.8685 10.5768 10.5768 10.9335 10.9335 k = 0.4753 0.3314 0.3214 ( 3322 PWs) bands (ev): -11.0404 -11.0404 -10.3496 -10.3496 -10.2901 -10.2901 1.4557 1.4557 2.6543 2.6543 2.9402 2.9402 3.0786 3.0786 3.2113 3.2113 3.9966 3.9966 4.2633 4.2633 4.5322 4.5322 4.8189 4.8189 9.0300 9.0300 9.8632 9.8632 10.5645 10.5645 10.9306 10.9306 k = 0.4691 0.3421 0.3214 ( 3314 PWs) bands (ev): -11.0364 -11.0364 -10.3502 -10.3502 -10.2925 -10.2925 1.4688 1.4688 2.6397 2.6397 2.9619 2.9619 3.0608 3.0608 3.2137 3.2137 4.0139 4.0139 4.2579 4.2579 4.5221 4.5221 4.8229 4.8229 9.0399 9.0399 9.8566 9.8566 10.5492 10.5492 10.9267 10.9267 k = 0.4630 0.3528 0.3214 ( 3310 PWs) bands (ev): -11.0316 -11.0316 -10.3511 -10.3511 -10.2953 -10.2953 1.4847 1.4847 2.6236 2.6236 2.9838 2.9838 3.0437 3.0437 3.2161 3.2161 4.0333 4.0333 4.2523 4.2523 4.5098 4.5098 4.8274 4.8274 9.0516 9.0516 9.8489 9.8489 10.5311 10.5311 10.9219 10.9219 k = 0.4568 0.3635 0.3214 ( 3314 PWs) bands (ev): -11.0260 -11.0260 -10.3523 -10.3523 -10.2984 -10.2984 1.5032 1.5032 2.6064 2.6064 2.9933 2.9933 3.0397 3.0397 3.2188 3.2188 4.0541 4.0541 4.2467 4.2467 4.4953 4.4953 4.8320 4.8320 9.0650 9.0650 9.8403 9.8403 10.5106 10.5106 10.9162 10.9162 k = 0.4506 0.3742 0.3214 ( 3322 PWs) bands (ev): -11.0198 -11.0198 -10.3539 -10.3539 -10.3016 -10.3016 1.5242 1.5242 2.5880 2.5880 2.9790 2.9790 3.0607 3.0607 3.2218 3.2218 4.0756 4.0756 4.2415 4.2415 4.4787 4.4787 4.8367 4.8367 9.0799 9.0799 9.8312 9.8312 10.4881 10.4881 10.9093 10.9093 k = 0.4444 0.3849 0.3214 ( 3322 PWs) bands (ev): -11.0130 -11.0130 -10.3559 -10.3559 -10.3049 -10.3049 1.5476 1.5476 2.5686 2.5686 2.9566 2.9566 3.0913 3.0913 3.2252 3.2252 4.0970 4.0970 4.2371 4.2371 4.4600 4.4600 4.8411 4.8411 9.0961 9.0961 9.8216 9.8216 10.4641 10.4641 10.9009 10.9009 k = 0.4383 0.3956 0.3214 ( 3322 PWs) bands (ev): -11.0056 -11.0056 -10.3583 -10.3583 -10.3080 -10.3080 1.5733 1.5733 2.5481 2.5481 2.9324 2.9324 3.1251 3.1251 3.2292 3.2292 4.1179 4.1179 4.2338 4.2338 4.4394 4.4394 4.8452 4.8452 9.1133 9.1133 9.8120 9.8120 10.4390 10.4390 10.8905 10.8905 k = 0.4321 0.4063 0.3214 ( 3322 PWs) bands (ev): -10.9979 -10.9979 -10.3613 -10.3613 -10.3109 -10.3109 1.6009 1.6009 2.5266 2.5266 2.9079 2.9079 3.1605 3.1605 3.2343 3.2343 4.1377 4.1377 4.2318 4.2318 4.4171 4.4171 4.8487 4.8487 9.1312 9.1312 9.8024 9.8024 10.4135 10.4135 10.8759 10.8759 k = 0.4259 0.4170 0.3214 ( 3324 PWs) bands (ev): -10.9899 -10.9899 -10.3648 -10.3648 -10.3136 -10.3136 1.6303 1.6303 2.5041 2.5041 2.8837 2.8837 3.1956 3.1956 3.2420 3.2420 4.1557 4.1557 4.2312 4.2312 4.3932 4.3932 4.8517 4.8517 9.1495 9.1495 9.7933 9.7933 10.3879 10.3879 10.8519 10.8519 k = 0.4198 0.4277 0.3214 ( 3328 PWs) bands (ev): -10.9816 -10.9816 -10.3688 -10.3688 -10.3159 -10.3159 1.6613 1.6613 2.4804 2.4804 2.8603 2.8603 3.2236 3.2236 3.2590 3.2590 4.1713 4.1713 4.2322 4.2322 4.3682 4.3682 4.8540 4.8540 9.1679 9.1679 9.7847 9.7847 10.3628 10.3628 10.8124 10.8124 k = 0.4136 0.4384 0.3214 ( 3320 PWs) bands (ev): -10.9733 -10.9733 -10.3730 -10.3730 -10.3179 -10.3179 1.6936 1.6936 2.4558 2.4558 2.8378 2.8378 3.2376 3.2376 3.2918 3.2918 4.1841 4.1841 4.2346 4.2346 4.3428 4.3428 4.8555 4.8555 9.1862 9.1862 9.7770 9.7770 10.3388 10.3388 10.7626 10.7626 k = 0.4074 0.4491 0.3214 ( 3316 PWs) bands (ev): -10.9650 -10.9650 -10.3775 -10.3775 -10.3197 -10.3197 1.7269 1.7269 2.4302 2.4302 2.8166 2.8166 3.2462 3.2462 3.3318 3.3318 4.1930 4.1930 4.2377 4.2377 4.3182 4.3182 4.8564 4.8564 9.2038 9.2038 9.7703 9.7703 10.3164 10.3164 10.7100 10.7100 k = 0.4012 0.4597 0.3214 ( 3320 PWs) bands (ev): -10.9569 -10.9569 -10.3821 -10.3821 -10.3212 -10.3212 1.7610 1.7610 2.4038 2.4038 2.7969 2.7969 3.2538 3.2538 3.3744 3.3744 4.1963 4.1963 4.2405 4.2405 4.2974 4.2974 4.8566 4.8566 9.2206 9.2206 9.7646 9.7646 10.2960 10.2960 10.6578 10.6578 k = 0.3951 0.4704 0.3214 ( 3312 PWs) bands (ev): -10.9491 -10.9491 -10.3865 -10.3865 -10.3226 -10.3226 1.7954 1.7954 2.3767 2.3767 2.7787 2.7787 3.2616 3.2616 3.4181 3.4181 4.1899 4.1899 4.2423 4.2423 4.2846 4.2846 4.8561 4.8561 9.2363 9.2363 9.7602 9.7602 10.2781 10.2781 10.6073 10.6073 k = 0.3889 0.4811 0.3214 ( 3308 PWs) bands (ev): -10.9418 -10.9418 -10.3907 -10.3907 -10.3238 -10.3238 1.8300 1.8300 2.3490 2.3490 2.7621 2.7621 3.2697 3.2697 3.4627 3.4627 4.1715 4.1715 4.2446 4.2446 4.2810 4.2810 4.8551 4.8551 9.2506 9.2506 9.7569 9.7569 10.2630 10.2630 10.5590 10.5590 k = 0.3827 0.4918 0.3214 ( 3308 PWs) bands (ev): -10.9350 -10.9350 -10.3945 -10.3945 -10.3250 -10.3250 1.8644 1.8644 2.3211 2.3211 2.7474 2.7474 3.2781 3.2781 3.5077 3.5077 4.1443 4.1443 4.2481 4.2481 4.2824 4.2824 4.8536 4.8536 9.2633 9.2633 9.7549 9.7549 10.2510 10.2510 10.5134 10.5134 k = 0.3765 0.5025 0.3214 ( 3312 PWs) bands (ev): -10.9289 -10.9289 -10.3978 -10.3978 -10.3261 -10.3261 1.8981 1.8981 2.2931 2.2931 2.7345 2.7345 3.2868 3.2868 3.5528 3.5528 4.1123 4.1123 4.2518 4.2518 4.2857 4.2857 4.8518 4.8518 9.2743 9.2743 9.7540 9.7540 10.2424 10.2424 10.4706 10.4706 k = 0.3704 0.5132 0.3214 ( 3308 PWs) bands (ev): -10.9235 -10.9235 -10.4007 -10.4007 -10.3271 -10.3271 1.9310 1.9310 2.2652 2.2652 2.7234 2.7234 3.2956 3.2956 3.5978 3.5978 4.0777 4.0777 4.2552 4.2552 4.2896 4.2896 4.8497 4.8497 9.2836 9.2836 9.7540 9.7540 10.2371 10.2371 10.4310 10.4310 k = 0.3642 0.5239 0.3214 ( 3306 PWs) bands (ev): -10.9189 -10.9189 -10.4029 -10.4029 -10.3280 -10.3280 1.9625 1.9625 2.2378 2.2378 2.7142 2.7142 3.3043 3.3043 3.6424 3.6424 4.0415 4.0415 4.2579 4.2579 4.2934 4.2934 4.8476 4.8476 9.2912 9.2912 9.7549 9.7549 10.2352 10.2352 10.3946 10.3946 k = 0.3580 0.5346 0.3214 ( 3306 PWs) bands (ev): -10.9152 -10.9152 -10.4045 -10.4045 -10.3289 -10.3289 1.9924 1.9924 2.2112 2.2112 2.7069 2.7069 3.3124 3.3124 3.6863 3.6863 4.0042 4.0042 4.2599 4.2599 4.2966 4.2966 4.8456 4.8456 9.2971 9.2971 9.7563 9.7563 10.2366 10.2366 10.3619 10.3619 k = 0.3519 0.5453 0.3214 ( 3310 PWs) bands (ev): -10.9123 -10.9123 -10.4056 -10.4056 -10.3297 -10.3297 2.0200 2.0200 2.1860 2.1860 2.7013 2.7013 3.3196 3.3196 3.7294 3.7294 3.9663 3.9663 4.2615 4.2615 4.2990 4.2990 4.8438 4.8438 9.3015 9.3015 9.7580 9.7580 10.2410 10.2410 10.3330 10.3330 k = 0.3457 0.5560 0.3214 ( 3310 PWs) bands (ev): -10.9103 -10.9103 -10.4062 -10.4062 -10.3303 -10.3303 2.0444 2.0444 2.1631 2.1631 2.6976 2.6976 3.3254 3.3254 3.7714 3.7714 3.9280 3.9280 4.2630 4.2630 4.3002 4.3002 4.8423 4.8423 9.3045 9.3045 9.7597 9.7597 10.2482 10.2482 10.3083 10.3083 k = 0.3395 0.5667 0.3214 ( 3310 PWs) bands (ev): -10.9092 -10.9092 -10.4065 -10.4065 -10.3307 -10.3307 2.0633 2.0633 2.1451 2.1451 2.6954 2.6954 3.3293 3.3293 3.8119 3.8119 3.8896 3.8896 4.2645 4.2645 4.3002 4.3002 4.8414 4.8414 9.3062 9.3062 9.7609 9.7609 10.2577 10.2577 10.2883 10.2883 k = 0.3333 0.5774 0.3214 ( 3306 PWs) bands (ev): -10.9088 -10.9088 -10.4066 -10.4066 -10.3309 -10.3309 2.0710 2.0710 2.1376 2.1376 2.6947 2.6947 3.3307 3.3307 3.8476 3.8476 3.8546 3.8546 4.2653 4.2653 4.2999 4.2999 4.8411 4.8411 9.3068 9.3068 9.7614 9.7614 10.2654 10.2654 10.2770 10.2770 k = 0.3333 0.5774 0.3214 ( 3306 PWs) bands (ev): -10.9088 -10.9088 -10.4066 -10.4066 -10.3309 -10.3309 2.0710 2.0710 2.1376 2.1376 2.6947 2.6947 3.3307 3.3307 3.8476 3.8476 3.8546 3.8546 4.2653 4.2653 4.2999 4.2999 4.8411 4.8411 9.3068 9.3068 9.7614 9.7614 10.2654 10.2654 10.2770 10.2770 k = 0.3272 0.5667 0.3214 ( 3310 PWs) bands (ev): -10.9092 -10.9092 -10.4066 -10.4066 -10.3307 -10.3307 2.0643 2.0643 2.1441 2.1441 2.6953 2.6953 3.3291 3.3291 3.8130 3.8130 3.8885 3.8885 4.2637 4.2637 4.3011 4.3011 4.8414 4.8414 9.3062 9.3062 9.7608 9.7608 10.2589 10.2589 10.2871 10.2871 k = 0.3210 0.5560 0.3214 ( 3306 PWs) bands (ev): -10.9101 -10.9101 -10.4067 -10.4067 -10.3302 -10.3302 2.0502 2.0502 2.1578 2.1578 2.6970 2.6970 3.3241 3.3241 3.7758 3.7758 3.9237 3.9237 4.2574 4.2574 4.3062 4.3062 4.8424 4.8424 9.3046 9.3046 9.7589 9.7589 10.2533 10.2533 10.3030 10.3030 k = 0.3148 0.5453 0.3214 ( 3310 PWs) bands (ev): -10.9115 -10.9115 -10.4071 -10.4071 -10.3292 -10.3292 2.0347 2.0347 2.1731 2.1731 2.6994 2.6994 3.3153 3.3153 3.7396 3.7396 3.9569 3.9569 4.2459 4.2459 4.3158 4.3158 4.8441 4.8441 9.3019 9.3019 9.7556 9.7556 10.2525 10.2525 10.3212 10.3212 k = 0.3086 0.5346 0.3214 ( 3310 PWs) bands (ev): -10.9134 -10.9134 -10.4078 -10.4078 -10.3279 -10.3279 2.0198 2.0198 2.1880 2.1880 2.7023 2.7023 3.3026 3.3026 3.7046 3.7046 3.9877 3.9877 4.2298 4.2298 4.3292 4.3292 4.8464 4.8464 9.2980 9.2980 9.7506 9.7506 10.2565 10.2565 10.3409 10.3409 k = 0.3025 0.5239 0.3214 ( 3314 PWs) bands (ev): -10.9155 -10.9155 -10.4091 -10.4091 -10.3261 -10.3261 2.0065 2.0065 2.2020 2.2020 2.7053 2.7053 3.2858 3.2858 3.6712 3.6712 4.0160 4.0160 4.2097 4.2097 4.3460 4.3460 4.8490 4.8490 9.2930 9.2930 9.7442 9.7442 10.2653 10.2653 10.3619 10.3619 k = 0.2963 0.5132 0.3214 ( 3314 PWs) bands (ev): -10.9178 -10.9178 -10.4108 -10.4108 -10.3241 -10.3241 1.9952 1.9952 2.2150 2.2150 2.7080 2.7080 3.2650 3.2650 3.6399 3.6399 4.0412 4.0412 4.1865 4.1865 4.3656 4.3656 4.8519 4.8519 9.2868 9.2868 9.7365 9.7365 10.2786 10.2786 10.3839 10.3839 k = 0.2901 0.5025 0.3214 ( 3314 PWs) bands (ev): -10.9201 -10.9201 -10.4131 -10.4131 -10.3220 -10.3220 1.9861 1.9861 2.2270 2.2270 2.7099 2.7099 3.2404 3.2404 3.6109 3.6109 4.0621 4.0621 4.1615 4.1615 4.3874 4.3874 4.8547 4.8547 9.2794 9.2794 9.7275 9.7275 10.2962 10.2962 10.4064 10.4064 k = 0.2840 0.4918 0.3214 ( 3326 PWs) bands (ev): -10.9224 -10.9224 -10.4159 -10.4159 -10.3197 -10.3197 1.9795 1.9795 2.2381 2.2381 2.7108 2.7108 3.2123 3.2123 3.5846 3.5846 4.0734 4.0734 4.1404 4.1404 4.4111 4.4111 4.8573 4.8573 9.2708 9.2708 9.7175 9.7175 10.3177 10.3177 10.4287 10.4287 k = 0.2778 0.4811 0.3214 ( 3318 PWs) bands (ev): -10.9247 -10.9247 -10.4192 -10.4192 -10.3176 -10.3176 1.9754 1.9754 2.2484 2.2484 2.7101 2.7101 3.1810 3.1810 3.5614 3.5614 4.0621 4.0621 4.1363 4.1363 4.4360 4.4360 4.8592 4.8592 9.2611 9.2611 9.7065 9.7065 10.3427 10.3427 10.4501 10.4501 k = 0.2716 0.4704 0.3214 ( 3322 PWs) bands (ev): -10.9267 -10.9267 -10.4229 -10.4229 -10.3156 -10.3156 1.9740 1.9740 2.2580 2.2580 2.7075 2.7075 3.1470 3.1470 3.5415 3.5415 4.0309 4.0309 4.1469 4.1469 4.4618 4.4618 4.8603 4.8603 9.2505 9.2505 9.6949 9.6949 10.3707 10.3707 10.4698 10.4698 k = 0.2654 0.4597 0.3214 ( 3326 PWs) bands (ev): -10.9285 -10.9285 -10.4270 -10.4270 -10.3139 -10.3139 1.9753 1.9753 2.2672 2.2672 2.7025 2.7025 3.1107 3.1107 3.5252 3.5252 3.9911 3.9911 4.1610 4.1610 4.4880 4.4880 4.8603 4.8603 9.2391 9.2391 9.6827 9.6827 10.4013 10.4013 10.4871 10.4871 k = 0.2593 0.4491 0.3214 ( 3330 PWs) bands (ev): -10.9301 -10.9301 -10.4315 -10.4315 -10.3126 -10.3126 1.9795 1.9795 2.2758 2.2758 2.6950 2.6950 3.0725 3.0725 3.5127 3.5127 3.9467 3.9467 4.1750 4.1750 4.5141 4.5141 4.8590 4.8590 9.2271 9.2271 9.6699 9.6699 10.4337 10.4337 10.5015 10.5015 k = 0.2531 0.4384 0.3214 ( 3330 PWs) bands (ev): -10.9313 -10.9313 -10.4363 -10.4363 -10.3117 -10.3117 1.9865 1.9865 2.2841 2.2841 2.6847 2.6847 3.0328 3.0328 3.5041 3.5041 3.8988 3.8988 4.1882 4.1882 4.5398 4.5398 4.8560 4.8560 9.2149 9.2149 9.6567 9.6567 10.4663 10.4663 10.5134 10.5134 k = 0.2469 0.4277 0.3214 ( 3326 PWs) bands (ev): -10.9321 -10.9321 -10.4413 -10.4413 -10.3114 -10.3114 1.9965 1.9965 2.2920 2.2920 2.6716 2.6716 2.9921 2.9921 3.4993 3.4993 3.8480 3.8480 4.2002 4.2002 4.5648 4.5648 4.8514 4.8514 9.2027 9.2027 9.6430 9.6430 10.4932 10.4932 10.5280 10.5280 k = 0.2407 0.4170 0.3214 ( 3314 PWs) bands (ev): -10.9326 -10.9326 -10.4467 -10.4467 -10.3116 -10.3116 2.0093 2.0093 2.2996 2.2996 2.6556 2.6556 2.9507 2.9507 3.4983 3.4983 3.7946 3.7946 4.2108 4.2108 4.5886 4.5886 4.8449 4.8449 9.1907 9.1907 9.6291 9.6291 10.5034 10.5034 10.5556 10.5556 k = 0.2346 0.4063 0.3214 ( 3318 PWs) bands (ev): -10.9326 -10.9326 -10.4523 -10.4523 -10.3124 -10.3124 2.0251 2.0251 2.3069 2.3069 2.6370 2.6370 2.9089 2.9089 3.5009 3.5009 3.7392 3.7392 4.2201 4.2201 4.6112 4.6112 4.8367 4.8367 9.1792 9.1792 9.6147 9.6147 10.5015 10.5015 10.5908 10.5908 k = 0.2284 0.3956 0.3214 ( 3318 PWs) bands (ev): -10.9324 -10.9324 -10.4581 -10.4581 -10.3138 -10.3138 2.0437 2.0437 2.3136 2.3136 2.6161 2.6161 2.8672 2.8672 3.5068 3.5068 3.6819 3.6819 4.2278 4.2278 4.6322 4.6322 4.8267 4.8267 9.1685 9.1685 9.6001 9.6001 10.4931 10.4931 10.6277 10.6277 k = 0.2222 0.3849 0.3214 ( 3326 PWs) bands (ev): -10.9317 -10.9317 -10.4641 -10.4641 -10.3157 -10.3157 2.0652 2.0652 2.3197 2.3197 2.5932 2.5932 2.8258 2.8258 3.5155 3.5155 3.6233 3.6233 4.2339 4.2339 4.6514 4.6514 4.8152 4.8152 9.1587 9.1587 9.5853 9.5853 10.4798 10.4798 10.6644 10.6644 k = 0.2160 0.3742 0.3214 ( 3318 PWs) bands (ev): -10.9308 -10.9308 -10.4702 -10.4702 -10.3182 -10.3182 2.0894 2.0894 2.3248 2.3248 2.5689 2.5689 2.7851 2.7851 3.5249 3.5249 3.5655 3.5655 4.2382 4.2382 4.6687 4.6687 4.8025 4.8025 9.1502 9.1502 9.5701 9.5701 10.4621 10.4621 10.6998 10.6998 k = 0.2099 0.3635 0.3214 ( 3314 PWs) bands (ev): -10.9295 -10.9295 -10.4766 -10.4766 -10.3212 -10.3212 2.1162 2.1162 2.3283 2.3283 2.5439 2.5439 2.7455 2.7455 3.4967 3.4967 3.5467 3.5467 4.2403 4.2403 4.6838 4.6838 4.7890 4.7890 9.1431 9.1431 9.5547 9.5547 10.4404 10.4404 10.7332 10.7332 k = 0.2037 0.3528 0.3214 ( 3314 PWs) bands (ev): -10.9281 -10.9281 -10.4831 -10.4831 -10.3246 -10.3246 2.1455 2.1455 2.3294 2.3294 2.5190 2.5190 2.7075 2.7075 3.4365 3.4365 3.5617 3.5617 4.2401 4.2401 4.6961 4.6961 4.7755 4.7755 9.1375 9.1375 9.5391 9.5391 10.4151 10.4151 10.7639 10.7639 k = 0.1975 0.3421 0.3214 ( 3324 PWs) bands (ev): -10.9264 -10.9264 -10.4897 -10.4897 -10.3284 -10.3284 2.1771 2.1771 2.3269 2.3269 2.4954 2.4954 2.6717 2.6717 3.3744 3.3744 3.5801 3.5801 4.2372 4.2372 4.7050 4.7050 4.7632 4.7632 9.1336 9.1336 9.5233 9.5233 10.3866 10.3866 10.7912 10.7912 k = 0.1914 0.3314 0.3214 ( 3324 PWs) bands (ev): -10.9246 -10.9246 -10.4964 -10.4964 -10.3325 -10.3325 2.2104 2.2104 2.3193 2.3193 2.4738 2.4738 2.6394 2.6394 3.3121 3.3121 3.6006 3.6006 4.2311 4.2311 4.7087 4.7087 4.7540 4.7540 9.1314 9.1314 9.5073 9.5073 10.3551 10.3551 10.8146 10.8146 k = 0.1852 0.3208 0.3214 ( 3324 PWs) bands (ev): -10.9228 -10.9228 -10.5033 -10.5033 -10.3368 -10.3368 2.2448 2.2448 2.3061 2.3061 2.4542 2.4542 2.6119 2.6119 3.2503 3.2503 3.6228 3.6228 4.2216 4.2216 4.7061 4.7061 4.7498 4.7498 9.1311 9.1311 9.4912 9.4912 10.3210 10.3210 10.8338 10.8338 k = 0.1790 0.3101 0.3214 ( 3324 PWs) bands (ev): -10.9211 -10.9211 -10.5102 -10.5102 -10.3413 -10.3413 2.2727 2.2727 2.2940 2.2940 2.4352 2.4352 2.5913 2.5913 3.1896 3.1896 3.6464 3.6464 4.2084 4.2084 4.6989 4.6989 4.7490 4.7490 9.1326 9.1326 9.4748 9.4748 10.2846 10.2846 10.8484 10.8484 k = 0.1728 0.2994 0.3214 ( 3326 PWs) bands (ev): -10.9195 -10.9195 -10.5172 -10.5172 -10.3457 -10.3457 2.2571 2.2571 2.3199 2.3199 2.4153 2.4153 2.5791 2.5791 3.1308 3.1308 3.6712 3.6712 4.1913 4.1913 4.6902 4.6902 4.7489 4.7489 9.1360 9.1360 9.4583 9.4583 10.2463 10.2463 10.8585 10.8585 k = 0.1667 0.2887 0.3214 ( 3318 PWs) bands (ev): -10.9180 -10.9180 -10.5242 -10.5242 -10.3500 -10.3500 2.2294 2.2294 2.3479 2.3479 2.3979 2.3979 2.5754 2.5754 3.0752 3.0752 3.6971 3.6971 4.1702 4.1702 4.6819 4.6819 4.7476 4.7476 9.1412 9.1412 9.4417 9.4417 10.2063 10.2063 10.8643 10.8643 k = 0.1605 0.2780 0.3214 ( 3324 PWs) bands (ev): -10.9170 -10.9170 -10.5313 -10.5313 -10.3541 -10.3541 2.1989 2.1989 2.3459 2.3459 2.4059 2.4059 2.5789 2.5789 3.0243 3.0243 3.7240 3.7240 4.1455 4.1455 4.6748 4.6748 4.7443 4.7443 9.1482 9.1482 9.4250 9.4250 10.1649 10.1649 10.8662 10.8662 k = 0.1543 0.2673 0.3214 ( 3324 PWs) bands (ev): -10.9163 -10.9163 -10.5383 -10.5383 -10.3580 -10.3580 2.1671 2.1671 2.3203 2.3203 2.4309 2.4309 2.5882 2.5882 2.9807 2.9807 3.7517 3.7517 4.1173 4.1173 4.6689 4.6689 4.7386 4.7386 9.1569 9.1569 9.4081 9.4081 10.1226 10.1226 10.8647 10.8647 k = 0.1481 0.2566 0.3214 ( 3320 PWs) bands (ev): -10.9160 -10.9160 -10.5454 -10.5454 -10.3613 -10.3613 2.1345 2.1345 2.2898 2.2898 2.4519 2.4519 2.6018 2.6018 2.9478 2.9478 3.7801 3.7801 4.0862 4.0862 4.6643 4.6643 4.7303 4.7303 9.1672 9.1672 9.3912 9.3912 10.0796 10.0796 10.8605 10.8605 k = 0.1420 0.2459 0.3214 ( 3324 PWs) bands (ev): -10.9164 -10.9164 -10.5525 -10.5525 -10.3642 -10.3642 2.1018 2.1018 2.2580 2.2580 2.4619 2.4619 2.6189 2.6189 2.9294 2.9294 3.8090 3.8090 4.0526 4.0526 4.6606 4.6606 4.7192 4.7192 9.1788 9.1788 9.3743 9.3743 10.0363 10.0363 10.8545 10.8545 k = 0.1358 0.2352 0.3214 ( 3324 PWs) bands (ev): -10.9173 -10.9173 -10.5595 -10.5595 -10.3665 -10.3665 2.0694 2.0694 2.2257 2.2257 2.4576 2.4576 2.6390 2.6390 2.9286 2.9286 3.8383 3.8383 4.0171 4.0171 4.6575 4.6575 4.7052 4.7052 9.1917 9.1917 9.3575 9.3575 9.9932 9.9932 10.8473 10.8473 k = 0.1296 0.2245 0.3214 ( 3318 PWs) bands (ev): -10.9188 -10.9188 -10.5665 -10.5665 -10.3682 -10.3682 2.0373 2.0373 2.1935 2.1935 2.4388 2.4388 2.6618 2.6618 2.9452 2.9452 3.8678 3.8678 3.9803 3.9803 4.6544 4.6544 4.6885 4.6885 9.2053 9.2053 9.3409 9.3409 9.9506 9.9506 10.8398 10.8398 k = 0.1235 0.2138 0.3214 ( 3318 PWs) bands (ev): -10.9210 -10.9210 -10.5733 -10.5733 -10.3691 -10.3691 2.0060 2.0060 2.1617 2.1617 2.4085 2.4085 2.6870 2.6870 2.9763 2.9763 3.8968 3.8968 3.9433 3.9433 4.6502 4.6502 4.6696 4.6696 9.2192 9.2192 9.3251 9.3251 9.9090 9.9090 10.8326 10.8326 k = 0.1173 0.2031 0.3214 ( 3326 PWs) bands (ev): -10.9239 -10.9239 -10.5801 -10.5801 -10.3694 -10.3694 1.9754 1.9754 2.1305 2.1305 2.3703 2.3703 2.7144 2.7144 3.0182 3.0182 3.9010 3.9010 3.9308 3.9308 4.6389 4.6389 4.6544 4.6544 9.2322 9.2322 9.3105 9.3105 9.8691 9.8691 10.8265 10.8265 k = 0.1111 0.1925 0.3214 ( 3328 PWs) bands (ev): -10.9274 -10.9274 -10.5868 -10.5868 -10.3690 -10.3690 1.9458 1.9458 2.1002 2.1002 2.3276 2.3276 2.7439 2.7439 3.0675 3.0675 3.8647 3.8647 3.9588 3.9588 4.6150 4.6150 4.6479 4.6479 9.2423 9.2423 9.2991 9.2991 9.8314 9.8314 10.8218 10.8218 k = 0.1049 0.1818 0.3214 ( 3324 PWs) bands (ev): -10.9314 -10.9314 -10.5933 -10.5933 -10.3679 -10.3679 1.9172 1.9172 2.0708 2.0708 2.2826 2.2826 2.7755 2.7755 3.1219 3.1219 3.8274 3.8274 3.9880 3.9880 4.5859 4.5859 4.6424 4.6424 9.2453 9.2453 9.2941 9.2941 9.7970 9.7970 10.8190 10.8190 k = 0.0988 0.1711 0.3214 ( 3324 PWs) bands (ev): -10.9360 -10.9360 -10.5996 -10.5996 -10.3661 -10.3661 1.8898 1.8898 2.0426 2.0426 2.2367 2.2367 2.8092 2.8092 3.1796 3.1796 3.7910 3.7910 4.0170 4.0170 4.5533 4.5533 4.6361 4.6361 9.2393 9.2393 9.2968 9.2968 9.7667 9.7667 10.8182 10.8182 k = 0.0926 0.1604 0.3214 ( 3324 PWs) bands (ev): -10.9410 -10.9410 -10.6057 -10.6057 -10.3639 -10.3639 1.8636 1.8636 2.0156 2.0156 2.1912 2.1912 2.8448 2.8448 3.2393 3.2393 3.7561 3.7561 4.0453 4.0453 4.5177 4.5177 4.6285 4.6285 9.2285 9.2285 9.3020 9.3020 9.7419 9.7419 10.8197 10.8197 k = 0.0864 0.1497 0.3214 ( 3332 PWs) bands (ev): -10.9463 -10.9463 -10.6116 -10.6116 -10.3611 -10.3611 1.8387 1.8387 1.9899 1.9899 2.1467 2.1467 2.8823 2.8823 3.2998 3.2998 3.7235 3.7235 4.0728 4.0728 4.4792 4.4792 4.6192 4.6192 9.2162 9.2162 9.3055 9.3055 9.7236 9.7236 10.8233 10.8233 k = 0.0802 0.1390 0.3214 ( 3332 PWs) bands (ev): -10.9518 -10.9518 -10.6173 -10.6173 -10.3580 -10.3580 1.8152 1.8152 1.9657 1.9657 2.1037 2.1037 2.9217 2.9217 3.3595 3.3595 3.6943 3.6943 4.0992 4.0992 4.4381 4.4381 4.6080 4.6080 9.2038 9.2038 9.3049 9.3049 9.7129 9.7129 10.8288 10.8288 k = 0.0741 0.1283 0.3214 ( 3332 PWs) bands (ev): -10.9575 -10.9575 -10.6226 -10.6226 -10.3546 -10.3546 1.7932 1.7932 1.9429 1.9429 2.0628 2.0628 2.9628 2.9628 3.4162 3.4162 3.6706 3.6706 4.1243 4.1243 4.3948 4.3948 4.5948 4.5948 9.1920 9.1920 9.2995 9.2995 9.7101 9.7101 10.8362 10.8362 k = 0.0679 0.1176 0.3214 ( 3334 PWs) bands (ev): -10.9632 -10.9632 -10.6277 -10.6277 -10.3510 -10.3510 1.7726 1.7726 1.9218 1.9218 2.0242 2.0242 3.0056 3.0056 3.4647 3.4647 3.6571 3.6571 4.1475 4.1475 4.3497 4.3497 4.5794 4.5794 9.1808 9.1808 9.2896 9.2896 9.7146 9.7146 10.8449 10.8449 k = 0.0617 0.1069 0.3214 ( 3334 PWs) bands (ev): -10.9688 -10.9688 -10.6324 -10.6324 -10.3473 -10.3473 1.7536 1.7536 1.9023 1.9023 1.9881 1.9881 3.0498 3.0498 3.4958 3.4958 3.6630 3.6630 4.1679 4.1679 4.3040 4.3040 4.5617 4.5617 9.1704 9.1704 9.2761 9.2761 9.7253 9.7253 10.8546 10.8546 k = 0.0556 0.0962 0.3214 ( 3330 PWs) bands (ev): -10.9742 -10.9742 -10.6368 -10.6368 -10.3436 -10.3436 1.7362 1.7362 1.8845 1.8845 1.9549 1.9549 3.0951 3.0951 3.5036 3.5036 3.6938 3.6938 4.1823 4.1823 4.2612 4.2612 4.5418 4.5418 9.1608 9.1608 9.2605 9.2605 9.7408 9.7408 10.8646 10.8646 k = 0.0494 0.0855 0.3214 ( 3322 PWs) bands (ev): -10.9794 -10.9794 -10.6408 -10.6408 -10.3400 -10.3400 1.7205 1.7205 1.8685 1.8685 1.9248 1.9248 3.1414 3.1414 3.4964 3.4964 3.7411 3.7411 4.1749 4.1749 4.2372 4.2372 4.5195 4.5195 9.1519 9.1519 9.2442 9.2442 9.7594 9.7594 10.8742 10.8742 k = 0.0432 0.0748 0.3214 ( 3318 PWs) bands (ev): -10.9841 -10.9841 -10.6443 -10.6443 -10.3366 -10.3366 1.7065 1.7065 1.8543 1.8543 1.8978 1.8978 3.1882 3.1882 3.4835 3.4835 3.7951 3.7951 4.1368 4.1368 4.2412 4.2412 4.4951 4.4951 9.1437 9.1437 9.2283 9.2283 9.7796 9.7796 10.8827 10.8827 k = 0.0370 0.0642 0.3214 ( 3318 PWs) bands (ev): -10.9884 -10.9884 -10.6475 -10.6475 -10.3335 -10.3335 1.6942 1.6942 1.8419 1.8419 1.8741 1.8741 3.2348 3.2348 3.4697 3.4697 3.8510 3.8510 4.0898 4.0898 4.2518 4.2518 4.4688 4.4688 9.1358 9.1358 9.2139 9.2139 9.8002 9.8002 10.8889 10.8889 k = 0.0309 0.0535 0.3214 ( 3320 PWs) bands (ev): -10.9921 -10.9921 -10.6502 -10.6502 -10.3308 -10.3308 1.6838 1.6838 1.8314 1.8314 1.8539 1.8539 3.2804 3.2804 3.4567 3.4567 3.9062 3.9062 4.0423 4.0423 4.2614 4.2614 4.4412 4.4412 9.1285 9.1285 9.2016 9.2016 9.8200 9.8200 10.8921 10.8921 k = 0.0247 0.0428 0.3214 ( 3322 PWs) bands (ev): -10.9953 -10.9953 -10.6524 -10.6524 -10.3285 -10.3285 1.6752 1.6752 1.8227 1.8227 1.8373 1.8373 3.3237 3.3237 3.4455 3.4455 3.9588 3.9588 3.9973 3.9973 4.2678 4.2678 4.4136 4.4136 9.1217 9.1217 9.1919 9.1919 9.8379 9.8379 10.8918 10.8918 k = 0.0185 0.0321 0.3214 ( 3322 PWs) bands (ev): -10.9978 -10.9978 -10.6541 -10.6541 -10.3266 -10.3266 1.6685 1.6685 1.8160 1.8160 1.8242 1.8242 3.3628 3.3628 3.4365 3.4365 3.9543 3.9543 4.0103 4.0103 4.2692 4.2692 4.3882 4.3882 9.1157 9.1157 9.1846 9.1846 9.8530 9.8530 10.8889 10.8889 k = 0.0123 0.0214 0.3214 ( 3326 PWs) bands (ev): -10.9996 -10.9996 -10.6554 -10.6554 -10.3252 -10.3252 1.6637 1.6637 1.8111 1.8111 1.8149 1.8149 3.3949 3.3949 3.4300 3.4300 3.9208 3.9208 4.0536 4.0536 4.2639 4.2639 4.3684 4.3684 9.1111 9.1111 9.1797 9.1797 9.8644 9.8644 10.8850 10.8850 k = 0.0062 0.0107 0.3214 ( 3314 PWs) bands (ev): -11.0007 -11.0007 -10.6562 -10.6562 -10.3244 -10.3244 1.6608 1.6608 1.8080 1.8080 1.8095 1.8095 3.4162 3.4162 3.4265 3.4265 3.8982 3.8982 4.0865 4.0865 4.2538 4.2538 4.3568 4.3568 9.1081 9.1081 9.1769 9.1769 9.8715 9.8715 10.8819 10.8819 k = 0.0000 0.0000 0.3214 ( 3302 PWs) bands (ev): -11.0011 -11.0011 -10.6564 -10.6564 -10.3241 -10.3241 1.6598 1.6598 1.8067 1.8067 1.8080 1.8080 3.4220 3.4220 3.4271 3.4271 3.8901 3.8901 4.0997 4.0997 4.2480 4.2480 4.3533 4.3533 9.1071 9.1071 9.1759 9.1759 9.8739 9.8739 10.8808 10.8808 k = 0.5000 0.2887 0.3214 ( 3328 PWs) bands (ev): -11.0477 -11.0477 -10.3486 -10.3486 -10.2855 -10.2855 1.4320 1.4320 2.6860 2.6860 2.8936 2.8936 3.1169 3.1169 3.2055 3.2055 3.9623 3.9623 4.2745 4.2745 4.5500 4.5500 4.8108 4.8108 9.0120 9.0120 9.8756 9.8756 10.5931 10.5931 10.9373 10.9373 k = 0.5000 0.2887 0.3090 ( 3326 PWs) bands (ev): -11.0475 -11.0475 -10.3490 -10.3490 -10.2854 -10.2854 1.4340 1.4340 2.6873 2.6873 2.8849 2.8849 3.1251 3.1251 3.2065 3.2065 3.9581 3.9581 4.2774 4.2774 4.5507 4.5507 4.8104 4.8104 9.0081 9.0081 9.8751 9.8751 10.5912 10.5912 10.9332 10.9332 k = 0.5000 0.2887 0.2966 ( 3322 PWs) bands (ev): -11.0470 -11.0470 -10.3502 -10.3502 -10.2851 -10.2851 1.4400 1.4400 2.6912 2.6912 2.8622 2.8622 3.1456 3.1456 3.2105 3.2105 3.9462 3.9462 4.2856 4.2856 4.5527 4.5527 4.8094 4.8094 8.9966 8.9966 9.8734 9.8734 10.5859 10.5859 10.9214 10.9214 k = 0.5000 0.2887 0.2843 ( 3324 PWs) bands (ev): -11.0461 -11.0461 -10.3522 -10.3522 -10.2846 -10.2846 1.4500 1.4500 2.6974 2.6974 2.8314 2.8314 3.1682 3.1682 3.2216 3.2216 3.9276 3.9276 4.2980 4.2980 4.5561 4.5561 4.8077 4.8077 8.9777 8.9777 9.8703 9.8703 10.5773 10.5773 10.9032 10.9032 k = 0.5000 0.2887 0.2719 ( 3324 PWs) bands (ev): -11.0449 -11.0449 -10.3549 -10.3549 -10.2841 -10.2841 1.4640 1.4640 2.7059 2.7059 2.7967 2.7967 3.1823 3.1823 3.2465 3.2465 3.9038 3.9038 4.3131 4.3131 4.5608 4.5608 4.8054 4.8054 8.9518 8.9518 9.8656 9.8656 10.5657 10.5657 10.8803 10.8803 k = 0.5000 0.2887 0.2596 ( 3326 PWs) bands (ev): -11.0434 -11.0434 -10.3583 -10.3583 -10.2834 -10.2834 1.4818 1.4818 2.7155 2.7155 2.7611 2.7611 3.1883 3.1883 3.2824 3.2824 3.8760 3.8760 4.3298 4.3298 4.5670 4.5670 4.8024 4.8024 8.9195 8.9195 9.8590 9.8590 10.5515 10.5515 10.8544 10.8544 k = 0.5000 0.2887 0.2472 ( 3322 PWs) bands (ev): -11.0415 -11.0415 -10.3623 -10.3623 -10.2827 -10.2827 1.5034 1.5034 2.7149 2.7149 2.7371 2.7371 3.1912 3.1912 3.3229 3.3229 3.8453 3.8453 4.3469 4.3469 4.5744 4.5744 4.7988 4.7988 8.8814 8.8814 9.8502 9.8502 10.5354 10.5354 10.8269 10.8269 k = 0.5000 0.2887 0.2348 ( 3318 PWs) bands (ev): -11.0393 -11.0393 -10.3667 -10.3667 -10.2819 -10.2819 1.5287 1.5287 2.6826 2.6826 2.7465 2.7465 3.1931 3.1931 3.3654 3.3654 3.8126 3.8126 4.3640 4.3640 4.5832 4.5832 4.7946 4.7946 8.8382 8.8382 9.8389 9.8389 10.5176 10.5176 10.7989 10.7989 k = 0.5000 0.2887 0.2225 ( 3322 PWs) bands (ev): -11.0369 -11.0369 -10.3717 -10.3717 -10.2811 -10.2811 1.5577 1.5577 2.6468 2.6468 2.7610 2.7610 3.1945 3.1945 3.4086 3.4086 3.7786 3.7786 4.3804 4.3804 4.5932 4.5932 4.7898 4.7898 8.7906 8.7906 9.8249 9.8249 10.4988 10.4988 10.7715 10.7715 k = 0.5000 0.2887 0.2101 ( 3318 PWs) bands (ev): -11.0342 -11.0342 -10.3770 -10.3770 -10.2804 -10.2804 1.5902 1.5902 2.6115 2.6115 2.7765 2.7765 3.1959 3.1959 3.4518 3.4518 3.7439 3.7439 4.3960 4.3960 4.6042 4.6042 4.7846 4.7846 8.7394 8.7394 9.8083 9.8083 10.4793 10.4793 10.7450 10.7450 k = 0.5000 0.2887 0.1978 ( 3318 PWs) bands (ev): -11.0313 -11.0313 -10.3826 -10.3826 -10.2797 -10.2797 1.6260 1.6260 2.5774 2.5774 2.7920 2.7920 3.1970 3.1970 3.4943 3.4943 3.7096 3.7096 4.4106 4.4106 4.6161 4.6161 4.7789 4.7789 8.6854 8.6854 9.7889 9.7889 10.4596 10.4596 10.7200 10.7200 k = 0.5000 0.2887 0.1854 ( 3322 PWs) bands (ev): -11.0282 -11.0282 -10.3885 -10.3885 -10.2790 -10.2790 1.6650 1.6650 2.5446 2.5446 2.8068 2.8068 3.1979 3.1979 3.5353 3.5353 3.6768 3.6768 4.4240 4.4240 4.6285 4.6285 4.7728 4.7728 8.6292 8.6292 9.7669 9.7669 10.4399 10.4399 10.6966 10.6966 k = 0.5000 0.2887 0.1730 ( 3318 PWs) bands (ev): -11.0249 -11.0249 -10.3945 -10.3945 -10.2784 -10.2784 1.7071 1.7071 2.5133 2.5133 2.8201 2.8201 3.1982 3.1982 3.5718 3.5718 3.6491 3.6491 4.4364 4.4364 4.6412 4.6412 4.7666 4.7666 8.5718 8.5718 9.7427 9.7427 10.4205 10.4205 10.6749 10.6749 k = 0.5000 0.2887 0.1607 ( 3314 PWs) bands (ev): -11.0216 -11.0216 -10.4006 -10.4006 -10.2778 -10.2778 1.7520 1.7520 2.4837 2.4837 2.8310 2.8310 3.1974 3.1974 3.5879 3.5879 3.6433 3.6433 4.4478 4.4478 4.6535 4.6535 4.7605 4.7605 8.5137 8.5137 9.7165 9.7165 10.4018 10.4018 10.6549 10.6549 k = 0.5000 0.2887 0.1483 ( 3306 PWs) bands (ev): -11.0182 -11.0182 -10.4067 -10.4067 -10.2773 -10.2773 1.7997 1.7997 2.4559 2.4559 2.8389 2.8389 3.1950 3.1950 3.5732 3.5732 3.6707 3.6707 4.4582 4.4582 4.6651 4.6651 4.7547 4.7547 8.4559 8.4559 9.6888 9.6888 10.3838 10.3838 10.6365 10.6365 k = 0.5000 0.2887 0.1360 ( 3304 PWs) bands (ev): -11.0147 -11.0147 -10.4128 -10.4128 -10.2768 -10.2768 1.8497 1.8497 2.4300 2.4300 2.8426 2.8426 3.1902 3.1902 3.5544 3.5544 3.7055 3.7055 4.4676 4.4676 4.6751 4.6751 4.7500 4.7500 8.3990 8.3990 9.6600 9.6600 10.3669 10.3669 10.6196 10.6196 k = 0.5000 0.2887 0.1236 ( 3302 PWs) bands (ev): -11.0113 -11.0113 -10.4187 -10.4187 -10.2764 -10.2764 1.9020 1.9020 2.4061 2.4061 2.8414 2.8414 3.1829 3.1829 3.5396 3.5396 3.7402 3.7402 4.4763 4.4763 4.6827 4.6827 4.7471 4.7471 8.3439 8.3439 9.6309 9.6309 10.3511 10.3511 10.6042 10.6042 k = 0.5000 0.2887 0.1112 ( 3294 PWs) bands (ev): -11.0080 -11.0080 -10.4243 -10.4243 -10.2760 -10.2760 1.9563 1.9563 2.3842 2.3842 2.8344 2.8344 3.1730 3.1730 3.5303 3.5303 3.7735 3.7735 4.4841 4.4841 4.6867 4.6867 4.7470 4.7470 8.2911 8.2911 9.6019 9.6019 10.3366 10.3366 10.5901 10.5901 k = 0.5000 0.2887 0.0989 ( 3298 PWs) bands (ev): -11.0049 -11.0049 -10.4297 -10.4297 -10.2756 -10.2756 2.0122 2.0122 2.3645 2.3645 2.8208 2.8208 3.1616 3.1616 3.5265 3.5265 3.8046 3.8046 4.4910 4.4910 4.6871 4.6871 4.7499 4.7499 8.2416 8.2416 9.5737 9.5737 10.3234 10.3234 10.5774 10.5774 k = 0.5000 0.2887 0.0865 ( 3298 PWs) bands (ev): -11.0019 -11.0019 -10.4347 -10.4347 -10.2754 -10.2754 2.0696 2.0696 2.3470 2.3470 2.8001 2.8001 3.1498 3.1498 3.5273 3.5273 3.8332 3.8332 4.4971 4.4971 4.6847 4.6847 4.7549 4.7549 8.1959 8.1959 9.5469 9.5469 10.3116 10.3116 10.5660 10.5660 k = 0.5000 0.2887 0.0742 ( 3306 PWs) bands (ev): -10.9992 -10.9992 -10.4391 -10.4391 -10.2751 -10.2751 2.1280 2.1280 2.3317 2.3317 2.7723 2.7723 3.1388 3.1388 3.5314 3.5314 3.8589 3.8589 4.5024 4.5024 4.6807 4.6807 4.7608 4.7608 8.1547 8.1547 9.5222 9.5222 10.3013 10.3013 10.5559 10.5559 k = 0.5000 0.2887 0.0618 ( 3302 PWs) bands (ev): -10.9969 -10.9969 -10.4431 -10.4431 -10.2749 -10.2749 2.1871 2.1871 2.3188 2.3188 2.7376 2.7376 3.1293 3.1293 3.5373 3.5373 3.8814 3.8814 4.5067 4.5067 4.6763 4.6763 4.7666 4.7666 8.1187 8.1187 9.5001 9.5001 10.2926 10.2926 10.5472 10.5472 k = 0.5000 0.2887 0.0494 ( 3290 PWs) bands (ev): -10.9948 -10.9948 -10.4464 -10.4464 -10.2747 -10.2747 2.2463 2.2463 2.3085 2.3085 2.6971 2.6971 3.1217 3.1217 3.5438 3.5438 3.9004 3.9004 4.5103 4.5103 4.6720 4.6720 4.7719 4.7719 8.0884 8.0884 9.4813 9.4813 10.2854 10.2854 10.5399 10.5399 k = 0.5000 0.2887 0.0371 ( 3290 PWs) bands (ev): -10.9932 -10.9932 -10.4490 -10.4490 -10.2746 -10.2746 2.2950 2.2950 2.3108 2.3108 2.6517 2.6517 3.1160 3.1160 3.5500 3.5500 3.9155 3.9155 4.5129 4.5129 4.6682 4.6682 4.7763 4.7763 8.0643 8.0643 9.4661 9.4661 10.2798 10.2798 10.5342 10.5342 k = 0.5000 0.2887 0.0247 ( 3296 PWs) bands (ev): -10.9920 -10.9920 -10.4509 -10.4509 -10.2745 -10.2745 2.2926 2.2926 2.3655 2.3655 2.6029 2.6029 3.1121 3.1121 3.5549 3.5549 3.9265 3.9265 4.5148 4.5148 4.6654 4.6654 4.7795 4.7795 8.0467 8.0467 9.4550 9.4550 10.2757 10.2757 10.5300 10.5300 k = 0.5000 0.2887 0.0124 ( 3292 PWs) bands (ev): -10.9913 -10.9913 -10.4521 -10.4521 -10.2745 -10.2745 2.2893 2.2893 2.4199 2.4199 2.5538 2.5538 3.1099 3.1099 3.5581 3.5581 3.9332 3.9332 4.5159 4.5159 4.6636 4.6636 4.7815 4.7815 8.0361 8.0361 9.4482 9.4482 10.2733 10.2733 10.5274 10.5274 k = 0.5000 0.2887-0.0000 ( 3290 PWs) bands (ev): -10.9911 -10.9911 -10.4525 -10.4525 -10.2744 -10.2744 2.2882 2.2882 2.4527 2.4527 2.5228 2.5228 3.1092 3.1092 3.5592 3.5592 3.9354 3.9354 4.5163 4.5163 4.6630 4.6630 4.7821 4.7821 8.0325 8.0325 9.4459 9.4459 10.2725 10.2725 10.5266 10.5266 k = 0.3333 0.5774-0.0000 ( 3336 PWs) bands (ev): -10.9128 -10.9128 -10.4187 -10.4187 -10.3382 -10.3382 2.6142 2.6142 2.7712 2.7712 2.8279 2.8279 3.2932 3.2932 3.4680 3.4680 3.4909 3.4909 4.3086 4.3086 4.3308 4.3308 4.8994 4.8994 8.6614 8.6614 9.1267 9.1267 9.1410 9.1410 10.8580 10.8580 k = 0.3333 0.5774 0.0124 ( 3339 PWs) bands (ev): -10.9128 -10.9128 -10.4187 -10.4187 -10.3381 -10.3381 2.6143 2.6143 2.7666 2.7666 2.8235 2.8235 3.2934 3.2934 3.4719 3.4719 3.4946 3.4946 4.3079 4.3079 4.3301 4.3301 4.8992 4.8992 8.6628 8.6628 9.1308 9.1308 9.1450 9.1450 10.8536 10.8536 k = 0.3333 0.5774 0.0247 ( 3327 PWs) bands (ev): -10.9127 -10.9127 -10.4185 -10.4185 -10.3381 -10.3381 2.6148 2.6148 2.7532 2.7532 2.8105 2.8105 3.2940 3.2940 3.4831 3.4831 3.5053 3.5053 4.3058 4.3058 4.3279 4.3279 4.8986 4.8986 8.6671 8.6671 9.1429 9.1429 9.1570 9.1570 10.8405 10.8405 k = 0.3333 0.5774 0.0371 ( 3321 PWs) bands (ev): -10.9127 -10.9127 -10.4183 -10.4183 -10.3379 -10.3379 2.6155 2.6155 2.7319 2.7319 2.7902 2.7902 3.2949 3.2949 3.5007 3.5007 3.5222 3.5222 4.3023 4.3023 4.3244 4.3244 4.8977 4.8977 8.6741 8.6741 9.1629 9.1629 9.1768 9.1768 10.8198 10.8198 k = 0.3333 0.5774 0.0494 ( 3321 PWs) bands (ev): -10.9126 -10.9126 -10.4180 -10.4180 -10.3378 -10.3378 2.6162 2.6162 2.7042 2.7042 2.7641 2.7641 3.2960 3.2960 3.5233 3.5233 3.5439 3.5439 4.2976 4.2976 4.3196 4.3196 4.8964 4.8964 8.6839 8.6839 9.1905 9.1905 9.2042 9.2042 10.7925 10.7925 k = 0.3333 0.5774 0.0618 ( 3321 PWs) bands (ev): -10.9124 -10.9124 -10.4176 -10.4176 -10.3375 -10.3375 2.6163 2.6163 2.6713 2.6713 2.7341 2.7341 3.2972 3.2972 3.5495 3.5495 3.5692 3.5692 4.2918 4.2918 4.3139 4.3139 4.8948 4.8948 8.6965 8.6965 9.2253 9.2253 9.2387 9.2387 10.7594 10.7594 k = 0.3333 0.5774 0.0742 ( 3324 PWs) bands (ev): -10.9123 -10.9123 -10.4172 -10.4172 -10.3373 -10.3373 2.6144 2.6144 2.6347 2.6347 2.7029 2.7029 3.2984 3.2984 3.5781 3.5781 3.5968 3.5968 4.2853 4.2853 4.3074 4.3074 4.8928 4.8928 8.7118 8.7118 9.2668 9.2668 9.2799 9.2799 10.7214 10.7214 k = 0.3333 0.5774 0.0865 ( 3321 PWs) bands (ev): -10.9121 -10.9121 -10.4167 -10.4167 -10.3369 -10.3369 2.5955 2.5955 2.6068 2.6068 2.6755 2.6755 3.2997 3.2997 3.6080 3.6080 3.6254 3.6254 4.2782 4.2782 4.3004 4.3004 4.8905 4.8905 8.7296 8.7296 9.3146 9.3146 9.3272 9.3272 10.6791 10.6791 k = 0.3333 0.5774 0.0989 ( 3321 PWs) bands (ev): -10.9119 -10.9119 -10.4161 -10.4161 -10.3366 -10.3366 2.5546 2.5546 2.5869 2.5869 2.6590 2.6590 3.3011 3.3011 3.6380 3.6380 3.6542 3.6542 4.2708 4.2708 4.2932 4.2932 4.8880 4.8880 8.7501 8.7501 9.3679 9.3679 9.3800 9.3800 10.6330 10.6330 k = 0.3333 0.5774 0.1112 ( 3330 PWs) bands (ev): -10.9117 -10.9117 -10.4155 -10.4155 -10.3362 -10.3362 2.5129 2.5129 2.5554 2.5554 2.6537 2.6537 3.3026 3.3026 3.6676 3.6676 3.6824 3.6824 4.2635 4.2635 4.2862 4.2862 4.8852 4.8852 8.7730 8.7730 9.4260 9.4260 9.4374 9.4374 10.5837 10.5837 k = 0.3333 0.5774 0.1236 ( 3324 PWs) bands (ev): -10.9115 -10.9115 -10.4148 -10.4148 -10.3358 -10.3358 2.4709 2.4709 2.5188 2.5188 2.6537 2.6537 3.3041 3.3041 3.6959 3.6959 3.7093 3.7093 4.2566 4.2566 4.2797 4.2797 4.8821 4.8821 8.7982 8.7982 9.4881 9.4881 9.4988 9.4988 10.5317 10.5317 k = 0.3333 0.5774 0.1360 ( 3324 PWs) bands (ev): -10.9113 -10.9113 -10.4141 -10.4141 -10.3354 -10.3354 2.4294 2.4294 2.4805 2.4805 2.6559 2.6559 3.3059 3.3059 3.7226 3.7226 3.7343 3.7343 4.2503 4.2503 4.2741 4.2741 4.8789 4.8789 8.8257 8.8257 9.5534 9.5534 9.5632 9.5632 10.4775 10.4775 k = 0.3333 0.5774 0.1483 ( 3312 PWs) bands (ev): -10.9110 -10.9110 -10.4134 -10.4134 -10.3350 -10.3350 2.3887 2.3887 2.4423 2.4423 2.6590 2.6590 3.3077 3.3077 3.7470 3.7470 3.7569 3.7569 4.2450 4.2450 4.2696 4.2696 4.8755 4.8755 8.8554 8.8554 9.6209 9.6209 9.6297 9.6297 10.4215 10.4215 k = 0.3333 0.5774 0.1607 ( 3312 PWs) bands (ev): -10.9108 -10.9108 -10.4126 -10.4126 -10.3345 -10.3345 2.3492 2.3492 2.4048 2.4048 2.6625 2.6625 3.3097 3.3097 3.7689 3.7689 3.7770 3.7770 4.2410 4.2410 4.2665 4.2665 4.8721 4.8721 8.8871 8.8871 9.6898 9.6898 9.6974 9.6974 10.3642 10.3642 k = 0.3333 0.5774 0.1730 ( 3318 PWs) bands (ev): -10.9106 -10.9106 -10.4119 -10.4119 -10.3341 -10.3341 2.3115 2.3115 2.3687 2.3687 2.6663 2.6663 3.3117 3.3117 3.7881 3.7881 3.7942 3.7942 4.2384 4.2384 4.2649 4.2649 4.8685 4.8685 8.9206 8.9206 9.7589 9.7589 9.7654 9.7654 10.3060 10.3060 k = 0.3333 0.5774 0.1854 ( 3312 PWs) bands (ev): -10.9103 -10.9103 -10.4112 -10.4112 -10.3337 -10.3337 2.2756 2.2756 2.3344 2.3344 2.6702 2.6702 3.3139 3.3139 3.8043 3.8043 3.8086 3.8086 4.2373 4.2373 4.2649 4.2649 4.8650 4.8650 8.9558 8.9558 9.8274 9.8274 9.8325 9.8325 10.2473 10.2473 k = 0.3333 0.5774 0.1978 ( 3309 PWs) bands (ev): -10.9101 -10.9101 -10.4105 -10.4105 -10.3332 -10.3332 2.2420 2.2420 2.3022 2.3022 2.6739 2.6739 3.3161 3.3161 3.8178 3.8178 3.8201 3.8201 4.2376 4.2376 4.2664 4.2664 4.8615 4.8615 8.9925 8.9925 9.8941 9.8941 9.8978 9.8978 10.1888 10.1888 k = 0.3333 0.5774 0.2101 ( 3327 PWs) bands (ev): -10.9099 -10.9099 -10.4098 -10.4098 -10.3329 -10.3329 2.2110 2.2110 2.2723 2.2723 2.6775 2.6775 3.3183 3.3183 3.8285 3.8285 3.8290 3.8290 4.2393 4.2393 4.2692 4.2692 4.8582 4.8582 9.0305 9.0305 9.9578 9.9578 9.9603 9.9603 10.1311 10.1311 k = 0.3333 0.5774 0.2225 ( 3327 PWs) bands (ev): -10.9097 -10.9097 -10.4092 -10.4092 -10.3325 -10.3325 2.1826 2.1826 2.2450 2.2450 2.6809 2.6809 3.3205 3.3205 3.8357 3.8357 3.8368 3.8368 4.2421 4.2421 4.2730 4.2730 4.8550 4.8550 9.0693 9.0693 10.0155 10.0155 10.0191 10.0191 10.0766 10.0766 k = 0.3333 0.5774 0.2348 ( 3324 PWs) bands (ev): -10.9095 -10.9095 -10.4086 -10.4086 -10.3321 -10.3321 2.1571 2.1571 2.2205 2.2205 2.6840 2.6840 3.3225 3.3225 3.8404 3.8404 3.8429 3.8429 4.2457 4.2457 4.2775 4.2775 4.8520 4.8520 9.1086 9.1086 10.0122 10.0122 10.0732 10.0732 10.0799 10.0799 k = 0.3333 0.5774 0.2472 ( 3324 PWs) bands (ev): -10.9093 -10.9093 -10.4081 -10.4081 -10.3318 -10.3318 2.1347 2.1347 2.1989 2.1989 2.6867 2.6867 3.3245 3.3245 3.8435 3.8435 3.8473 3.8473 4.2497 4.2497 4.2822 4.2822 4.8493 4.8493 9.1479 9.1479 9.9607 9.9607 10.1219 10.1219 10.1280 10.1280 k = 0.3333 0.5774 0.2596 ( 3318 PWs) bands (ev): -10.9092 -10.9092 -10.4077 -10.4077 -10.3315 -10.3315 2.1155 2.1155 2.1804 2.1804 2.6891 2.6891 3.3263 3.3263 3.8455 3.8455 3.8503 3.8503 4.2537 4.2537 4.2869 4.2869 4.8469 4.8469 9.1863 9.1863 9.9103 9.9103 10.1644 10.1644 10.1717 10.1717 k = 0.3333 0.5774 0.2719 ( 3312 PWs) bands (ev): -10.9091 -10.9091 -10.4073 -10.4073 -10.3313 -10.3313 2.0996 2.0996 2.1651 2.1651 2.6911 2.6911 3.3278 3.3278 3.8466 3.8466 3.8523 3.8523 4.2575 4.2575 4.2912 4.2912 4.8448 4.8448 9.2227 9.2227 9.8637 9.8637 10.2001 10.2001 10.2087 10.2087 k = 0.3333 0.5774 0.2843 ( 3318 PWs) bands (ev): -10.9090 -10.9090 -10.4070 -10.4070 -10.3311 -10.3311 2.0871 2.0871 2.1531 2.1531 2.6927 2.6927 3.3290 3.3290 3.8472 3.8472 3.8535 3.8535 4.2608 4.2608 4.2948 4.2948 4.8432 4.8432 9.2555 9.2555 9.8230 9.8230 10.2284 10.2284 10.2382 10.2382 k = 0.3333 0.5774 0.2966 ( 3318 PWs) bands (ev): -10.9089 -10.9089 -10.4068 -10.4068 -10.3310 -10.3310 2.0782 2.0782 2.1445 2.1445 2.6938 2.6938 3.3299 3.3299 3.8475 3.8475 3.8542 3.8542 4.2633 4.2633 4.2976 4.2976 4.8420 4.8420 9.2824 9.2824 9.7904 9.7904 10.2489 10.2489 10.2596 10.2596 k = 0.3333 0.5774 0.3090 ( 3318 PWs) bands (ev): -10.9089 -10.9089 -10.4066 -10.4066 -10.3309 -10.3309 2.0728 2.0728 2.1393 2.1393 2.6945 2.6945 3.3305 3.3305 3.8476 3.8476 3.8545 3.8545 4.2648 4.2648 4.2993 4.2993 4.8413 4.8413 9.3004 9.3004 9.7690 9.7690 10.2613 10.2613 10.2727 10.2727 k = 0.3333 0.5774 0.3214 ( 3306 PWs) bands (ev): -10.9088 -10.9088 -10.4066 -10.4066 -10.3309 -10.3309 2.0710 2.0710 2.1376 2.1376 2.6947 2.6947 3.3307 3.3307 3.8476 3.8476 3.8546 3.8546 4.2653 4.2653 4.2999 4.2999 4.8411 4.8411 9.3068 9.3068 9.7614 9.7614 10.2654 10.2654 10.2770 10.2770 Writing output data file La2O3.save init_run : 0.21s CPU 0.51s WALL ( 1 calls) electrons : 356.74s CPU 360.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 356.74s CPU 360.23s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.04s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 343 calls) cegterg : 343.65s CPU 346.79s WALL ( 1560 calls) Called by sum_band: Called by *egterg: h_psi : 215.03s CPU 230.05s WALL ( 31022 calls) s_psi : 6.33s CPU 6.56s WALL ( 31022 calls) g_psi : 0.41s CPU 0.56s WALL ( 29119 calls) cdiaghg : 90.14s CPU 84.80s WALL ( 29462 calls) cegterg:over : 14.32s CPU 13.97s WALL ( 29119 calls) cegterg:upda : 3.18s CPU 5.80s WALL ( 29119 calls) cegterg:last : 2.95s CPU 4.56s WALL ( 4598 calls) Called by h_psi: h_psi:vloc : 196.75s CPU 209.93s WALL ( 31022 calls) h_psi:vnl : 18.19s CPU 19.79s WALL ( 31022 calls) add_vuspsi : 8.62s CPU 9.29s WALL ( 31022 calls) General routines calbec : 9.53s CPU 10.43s WALL ( 31022 calls) fft : 0.03s CPU 0.07s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 191.15s CPU 200.13s WALL ( 1754108 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.01s CPU 0.13s WALL ( 686 calls) Parallel routines fft_scatter : 153.77s CPU 135.63s WALL ( 1754131 calls) PWSCF : 6m10.90s CPU 6m18.46s WALL This run was terminated on: 14:17:12 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=