Program PWSCF v.5.1.1 starts on 27Jul2015 at 14: 3:23 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 1698 813 126 Max 39 24 7 1703 842 135 Sum 1237 757 223 54439 26465 4235 bravais-lattice index = 14 lattice parameter (alat) = 7.4266 a.u. unit-cell volume = 552.4127 (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)= 7.426623 celldm(2)= 1.000000 celldm(3)= 1.557252 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 1.557252 ) 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 0.642157 ) 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) 6 Sym. Ops. (no 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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 -E -1 -2C3 -3 -4 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 0.0123492), wk = 0.0029155 k( 134) = ( 0.0000000 0.0000000 0.0246983), wk = 0.0029155 k( 135) = ( 0.0000000 0.0000000 0.0370475), wk = 0.0029155 k( 136) = ( 0.0000000 0.0000000 0.0493967), wk = 0.0029155 k( 137) = ( 0.0000000 0.0000000 0.0617459), wk = 0.0029155 k( 138) = ( 0.0000000 0.0000000 0.0740950), wk = 0.0029155 k( 139) = ( 0.0000000 0.0000000 0.0864442), wk = 0.0029155 k( 140) = ( 0.0000000 0.0000000 0.0987934), wk = 0.0029155 k( 141) = ( 0.0000000 0.0000000 0.1111425), wk = 0.0029155 k( 142) = ( 0.0000000 0.0000000 0.1234917), wk = 0.0029155 k( 143) = ( 0.0000000 0.0000000 0.1358409), wk = 0.0029155 k( 144) = ( 0.0000000 0.0000000 0.1481900), wk = 0.0029155 k( 145) = ( 0.0000000 0.0000000 0.1605392), wk = 0.0029155 k( 146) = ( 0.0000000 0.0000000 0.1728884), wk = 0.0029155 k( 147) = ( 0.0000000 0.0000000 0.1852376), wk = 0.0029155 k( 148) = ( 0.0000000 0.0000000 0.1975867), wk = 0.0029155 k( 149) = ( 0.0000000 0.0000000 0.2099359), wk = 0.0029155 k( 150) = ( 0.0000000 0.0000000 0.2222851), wk = 0.0029155 k( 151) = ( 0.0000000 0.0000000 0.2346342), wk = 0.0029155 k( 152) = ( 0.0000000 0.0000000 0.2469834), wk = 0.0029155 k( 153) = ( 0.0000000 0.0000000 0.2593326), wk = 0.0029155 k( 154) = ( 0.0000000 0.0000000 0.2716817), wk = 0.0029155 k( 155) = ( 0.0000000 0.0000000 0.2840309), wk = 0.0029155 k( 156) = ( 0.0000000 0.0000000 0.2963801), wk = 0.0029155 k( 157) = ( 0.0000000 0.0000000 0.3087293), wk = 0.0029155 k( 158) = ( 0.0000000 0.0000000 0.3210784), wk = 0.0029155 k( 159) = ( 0.0000000 0.0000000 0.3210784), wk = 0.0029155 k( 160) = ( 0.0106383 0.0061420 0.3210784), wk = 0.0029155 k( 161) = ( 0.0212766 0.0122841 0.3210784), wk = 0.0029155 k( 162) = ( 0.0319149 0.0184261 0.3210784), wk = 0.0029155 k( 163) = ( 0.0425532 0.0245681 0.3210784), wk = 0.0029155 k( 164) = ( 0.0531915 0.0307101 0.3210784), wk = 0.0029155 k( 165) = ( 0.0638298 0.0368521 0.3210784), wk = 0.0029155 k( 166) = ( 0.0744681 0.0429942 0.3210784), wk = 0.0029155 k( 167) = ( 0.0851064 0.0491362 0.3210784), wk = 0.0029155 k( 168) = ( 0.0957447 0.0552782 0.3210784), wk = 0.0029155 k( 169) = ( 0.1063830 0.0614202 0.3210784), wk = 0.0029155 k( 170) = ( 0.1170213 0.0675623 0.3210784), wk = 0.0029155 k( 171) = ( 0.1276596 0.0737043 0.3210784), wk = 0.0029155 k( 172) = ( 0.1382979 0.0798463 0.3210784), wk = 0.0029155 k( 173) = ( 0.1489362 0.0859883 0.3210784), wk = 0.0029155 k( 174) = ( 0.1595745 0.0921304 0.3210784), wk = 0.0029155 k( 175) = ( 0.1702128 0.0982724 0.3210784), wk = 0.0029155 k( 176) = ( 0.1808511 0.1044144 0.3210784), wk = 0.0029155 k( 177) = ( 0.1914894 0.1105564 0.3210784), wk = 0.0029155 k( 178) = ( 0.2021277 0.1166985 0.3210784), wk = 0.0029155 k( 179) = ( 0.2127660 0.1228405 0.3210784), wk = 0.0029155 k( 180) = ( 0.2234043 0.1289825 0.3210784), wk = 0.0029155 k( 181) = ( 0.2340425 0.1351245 0.3210784), wk = 0.0029155 k( 182) = ( 0.2446809 0.1412666 0.3210784), wk = 0.0029155 k( 183) = ( 0.2553191 0.1474086 0.3210784), wk = 0.0029155 k( 184) = ( 0.2659574 0.1535506 0.3210784), wk = 0.0029155 k( 185) = ( 0.2765957 0.1596926 0.3210784), wk = 0.0029155 k( 186) = ( 0.2872340 0.1658347 0.3210784), wk = 0.0029155 k( 187) = ( 0.2978723 0.1719767 0.3210784), wk = 0.0029155 k( 188) = ( 0.3085106 0.1781187 0.3210784), wk = 0.0029155 k( 189) = ( 0.3191489 0.1842607 0.3210784), wk = 0.0029155 k( 190) = ( 0.3297872 0.1904027 0.3210784), wk = 0.0029155 k( 191) = ( 0.3404255 0.1965448 0.3210784), wk = 0.0029155 k( 192) = ( 0.3510638 0.2026868 0.3210784), wk = 0.0029155 k( 193) = ( 0.3617021 0.2088288 0.3210784), wk = 0.0029155 k( 194) = ( 0.3723404 0.2149708 0.3210784), wk = 0.0029155 k( 195) = ( 0.3829787 0.2211129 0.3210784), wk = 0.0029155 k( 196) = ( 0.3936170 0.2272549 0.3210784), wk = 0.0029155 k( 197) = ( 0.4042553 0.2333969 0.3210784), wk = 0.0029155 k( 198) = ( 0.4148936 0.2395389 0.3210784), wk = 0.0029155 k( 199) = ( 0.4255319 0.2456810 0.3210784), wk = 0.0029155 k( 200) = ( 0.4361702 0.2518230 0.3210784), wk = 0.0029155 k( 201) = ( 0.4468085 0.2579650 0.3210784), wk = 0.0029155 k( 202) = ( 0.4574468 0.2641070 0.3210784), wk = 0.0029155 k( 203) = ( 0.4680851 0.2702491 0.3210784), wk = 0.0029155 k( 204) = ( 0.4787234 0.2763911 0.3210784), wk = 0.0029155 k( 205) = ( 0.4893617 0.2825331 0.3210784), wk = 0.0029155 k( 206) = ( 0.5000000 0.2886751 0.3210784), wk = 0.0029155 k( 207) = ( 0.5000000 0.2886751 0.3210784), wk = 0.0029155 k( 208) = ( 0.4938272 0.2993668 0.3210784), wk = 0.0029155 k( 209) = ( 0.4876543 0.3100585 0.3210784), wk = 0.0029155 k( 210) = ( 0.4814815 0.3207502 0.3210784), wk = 0.0029155 k( 211) = ( 0.4753086 0.3314418 0.3210784), wk = 0.0029155 k( 212) = ( 0.4691358 0.3421335 0.3210784), wk = 0.0029155 k( 213) = ( 0.4629630 0.3528252 0.3210784), wk = 0.0029155 k( 214) = ( 0.4567901 0.3635168 0.3210784), wk = 0.0029155 k( 215) = ( 0.4506173 0.3742085 0.3210784), wk = 0.0029155 k( 216) = ( 0.4444444 0.3849002 0.3210784), wk = 0.0029155 k( 217) = ( 0.4382716 0.3955918 0.3210784), wk = 0.0029155 k( 218) = ( 0.4320988 0.4062835 0.3210784), wk = 0.0029155 k( 219) = ( 0.4259259 0.4169752 0.3210784), wk = 0.0029155 k( 220) = ( 0.4197531 0.4276669 0.3210784), wk = 0.0029155 k( 221) = ( 0.4135802 0.4383585 0.3210784), wk = 0.0029155 k( 222) = ( 0.4074074 0.4490502 0.3210784), wk = 0.0029155 k( 223) = ( 0.4012346 0.4597419 0.3210784), wk = 0.0029155 k( 224) = ( 0.3950617 0.4704335 0.3210784), wk = 0.0029155 k( 225) = ( 0.3888889 0.4811252 0.3210784), wk = 0.0029155 k( 226) = ( 0.3827160 0.4918169 0.3210784), wk = 0.0029155 k( 227) = ( 0.3765432 0.5025086 0.3210784), wk = 0.0029155 k( 228) = ( 0.3703704 0.5132002 0.3210784), wk = 0.0029155 k( 229) = ( 0.3641975 0.5238919 0.3210784), wk = 0.0029155 k( 230) = ( 0.3580247 0.5345836 0.3210784), wk = 0.0029155 k( 231) = ( 0.3518519 0.5452753 0.3210784), wk = 0.0029155 k( 232) = ( 0.3456790 0.5559669 0.3210784), wk = 0.0029155 k( 233) = ( 0.3395062 0.5666586 0.3210784), wk = 0.0029155 k( 234) = ( 0.3333333 0.5773503 0.3210784), wk = 0.0029155 k( 235) = ( 0.3333333 0.5773503 0.3210784), wk = 0.0029155 k( 236) = ( 0.3271605 0.5666586 0.3210784), wk = 0.0029155 k( 237) = ( 0.3209877 0.5559669 0.3210784), wk = 0.0029155 k( 238) = ( 0.3148148 0.5452752 0.3210784), wk = 0.0029155 k( 239) = ( 0.3086420 0.5345836 0.3210784), wk = 0.0029155 k( 240) = ( 0.3024691 0.5238919 0.3210784), wk = 0.0029155 k( 241) = ( 0.2962963 0.5132002 0.3210784), wk = 0.0029155 k( 242) = ( 0.2901235 0.5025086 0.3210784), wk = 0.0029155 k( 243) = ( 0.2839506 0.4918169 0.3210784), wk = 0.0029155 k( 244) = ( 0.2777778 0.4811252 0.3210784), wk = 0.0029155 k( 245) = ( 0.2716049 0.4704336 0.3210784), wk = 0.0029155 k( 246) = ( 0.2654321 0.4597419 0.3210784), wk = 0.0029155 k( 247) = ( 0.2592593 0.4490502 0.3210784), wk = 0.0029155 k( 248) = ( 0.2530864 0.4383585 0.3210784), wk = 0.0029155 k( 249) = ( 0.2469136 0.4276669 0.3210784), wk = 0.0029155 k( 250) = ( 0.2407407 0.4169752 0.3210784), wk = 0.0029155 k( 251) = ( 0.2345679 0.4062835 0.3210784), wk = 0.0029155 k( 252) = ( 0.2283951 0.3955918 0.3210784), wk = 0.0029155 k( 253) = ( 0.2222222 0.3849002 0.3210784), wk = 0.0029155 k( 254) = ( 0.2160494 0.3742085 0.3210784), wk = 0.0029155 k( 255) = ( 0.2098765 0.3635168 0.3210784), wk = 0.0029155 k( 256) = ( 0.2037037 0.3528252 0.3210784), wk = 0.0029155 k( 257) = ( 0.1975309 0.3421335 0.3210784), wk = 0.0029155 k( 258) = ( 0.1913580 0.3314418 0.3210784), wk = 0.0029155 k( 259) = ( 0.1851852 0.3207502 0.3210784), wk = 0.0029155 k( 260) = ( 0.1790123 0.3100585 0.3210784), wk = 0.0029155 k( 261) = ( 0.1728395 0.2993668 0.3210784), wk = 0.0029155 k( 262) = ( 0.1666667 0.2886751 0.3210784), wk = 0.0029155 k( 263) = ( 0.1604938 0.2779835 0.3210784), wk = 0.0029155 k( 264) = ( 0.1543210 0.2672918 0.3210784), wk = 0.0029155 k( 265) = ( 0.1481482 0.2566001 0.3210784), wk = 0.0029155 k( 266) = ( 0.1419753 0.2459085 0.3210784), wk = 0.0029155 k( 267) = ( 0.1358025 0.2352168 0.3210784), wk = 0.0029155 k( 268) = ( 0.1296296 0.2245251 0.3210784), wk = 0.0029155 k( 269) = ( 0.1234568 0.2138334 0.3210784), wk = 0.0029155 k( 270) = ( 0.1172839 0.2031418 0.3210784), wk = 0.0029155 k( 271) = ( 0.1111111 0.1924501 0.3210784), wk = 0.0029155 k( 272) = ( 0.1049383 0.1817584 0.3210784), wk = 0.0029155 k( 273) = ( 0.0987654 0.1710667 0.3210784), wk = 0.0029155 k( 274) = ( 0.0925926 0.1603751 0.3210784), wk = 0.0029155 k( 275) = ( 0.0864198 0.1496834 0.3210784), wk = 0.0029155 k( 276) = ( 0.0802469 0.1389917 0.3210784), wk = 0.0029155 k( 277) = ( 0.0740741 0.1283001 0.3210784), wk = 0.0029155 k( 278) = ( 0.0679012 0.1176084 0.3210784), wk = 0.0029155 k( 279) = ( 0.0617284 0.1069167 0.3210784), wk = 0.0029155 k( 280) = ( 0.0555556 0.0962251 0.3210784), wk = 0.0029155 k( 281) = ( 0.0493827 0.0855334 0.3210784), wk = 0.0029155 k( 282) = ( 0.0432099 0.0748417 0.3210784), wk = 0.0029155 k( 283) = ( 0.0370370 0.0641500 0.3210784), wk = 0.0029155 k( 284) = ( 0.0308642 0.0534584 0.3210784), wk = 0.0029155 k( 285) = ( 0.0246914 0.0427667 0.3210784), wk = 0.0029155 k( 286) = ( 0.0185185 0.0320750 0.3210784), wk = 0.0029155 k( 287) = ( 0.0123457 0.0213833 0.3210784), wk = 0.0029155 k( 288) = ( 0.0061728 0.0106917 0.3210784), wk = 0.0029155 k( 289) = ( 0.0000000 0.0000000 0.3210784), wk = 0.0029155 k( 290) = ( 0.5000000 0.2886751 0.3210784), wk = 0.0029155 k( 291) = ( 0.5000000 0.2886751 0.3087293), wk = 0.0029155 k( 292) = ( 0.5000000 0.2886751 0.2963801), wk = 0.0029155 k( 293) = ( 0.5000000 0.2886751 0.2840309), wk = 0.0029155 k( 294) = ( 0.5000000 0.2886751 0.2716817), wk = 0.0029155 k( 295) = ( 0.5000000 0.2886751 0.2593326), wk = 0.0029155 k( 296) = ( 0.5000000 0.2886751 0.2469834), wk = 0.0029155 k( 297) = ( 0.5000000 0.2886751 0.2346342), wk = 0.0029155 k( 298) = ( 0.5000000 0.2886751 0.2222851), wk = 0.0029155 k( 299) = ( 0.5000000 0.2886751 0.2099359), wk = 0.0029155 k( 300) = ( 0.5000000 0.2886751 0.1975867), wk = 0.0029155 k( 301) = ( 0.5000000 0.2886751 0.1852376), wk = 0.0029155 k( 302) = ( 0.5000000 0.2886751 0.1728884), wk = 0.0029155 k( 303) = ( 0.5000000 0.2886751 0.1605392), wk = 0.0029155 k( 304) = ( 0.5000000 0.2886751 0.1481900), wk = 0.0029155 k( 305) = ( 0.5000000 0.2886751 0.1358409), wk = 0.0029155 k( 306) = ( 0.5000000 0.2886751 0.1234917), wk = 0.0029155 k( 307) = ( 0.5000000 0.2886751 0.1111425), wk = 0.0029155 k( 308) = ( 0.5000000 0.2886751 0.0987934), wk = 0.0029155 k( 309) = ( 0.5000000 0.2886751 0.0864442), wk = 0.0029155 k( 310) = ( 0.5000000 0.2886751 0.0740950), wk = 0.0029155 k( 311) = ( 0.5000000 0.2886751 0.0617459), wk = 0.0029155 k( 312) = ( 0.5000000 0.2886751 0.0493967), wk = 0.0029155 k( 313) = ( 0.5000000 0.2886751 0.0370475), wk = 0.0029155 k( 314) = ( 0.5000000 0.2886751 0.0246983), wk = 0.0029155 k( 315) = ( 0.5000000 0.2886751 0.0123492), 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 0.0123492), wk = 0.0029155 k( 319) = ( 0.3333333 0.5773503 0.0246983), wk = 0.0029155 k( 320) = ( 0.3333333 0.5773503 0.0370475), wk = 0.0029155 k( 321) = ( 0.3333333 0.5773503 0.0493967), wk = 0.0029155 k( 322) = ( 0.3333333 0.5773503 0.0617459), wk = 0.0029155 k( 323) = ( 0.3333333 0.5773503 0.0740950), wk = 0.0029155 k( 324) = ( 0.3333333 0.5773503 0.0864442), wk = 0.0029155 k( 325) = ( 0.3333333 0.5773503 0.0987934), wk = 0.0029155 k( 326) = ( 0.3333333 0.5773503 0.1111425), wk = 0.0029155 k( 327) = ( 0.3333333 0.5773503 0.1234917), wk = 0.0029155 k( 328) = ( 0.3333333 0.5773503 0.1358409), wk = 0.0029155 k( 329) = ( 0.3333333 0.5773503 0.1481900), wk = 0.0029155 k( 330) = ( 0.3333333 0.5773503 0.1605392), wk = 0.0029155 k( 331) = ( 0.3333333 0.5773503 0.1728884), wk = 0.0029155 k( 332) = ( 0.3333333 0.5773503 0.1852376), wk = 0.0029155 k( 333) = ( 0.3333333 0.5773503 0.1975867), wk = 0.0029155 k( 334) = ( 0.3333333 0.5773503 0.2099359), wk = 0.0029155 k( 335) = ( 0.3333333 0.5773503 0.2222851), wk = 0.0029155 k( 336) = ( 0.3333333 0.5773503 0.2346342), wk = 0.0029155 k( 337) = ( 0.3333333 0.5773503 0.2469834), wk = 0.0029155 k( 338) = ( 0.3333333 0.5773503 0.2593326), wk = 0.0029155 k( 339) = ( 0.3333333 0.5773503 0.2716817), wk = 0.0029155 k( 340) = ( 0.3333333 0.5773503 0.2840309), wk = 0.0029155 k( 341) = ( 0.3333333 0.5773503 0.2963801), wk = 0.0029155 k( 342) = ( 0.3333333 0.5773503 0.3087293), wk = 0.0029155 k( 343) = ( 0.3333333 0.5773503 0.3210784), 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 0.0864197 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 0.1481482 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 0.3209876 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 0.3209876 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 0.1790123 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 0.1481481 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 0.0864198 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 0.4038461), 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 0.0864197 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 0.1481482 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 0.3209876 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 0.3209876 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 0.1790123 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 0.1481481 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 0.0864198 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 0.4038461), 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 0.1538461), 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: 54439 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 26465 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 ( 1700) G-vector shells 0.01 Mb ( 810) 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: 2 eigenvalues not converged total cpu time spent up to now is 3.2 secs Computing kpt #: 2 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4.6 secs Computing kpt #: 3 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 6.0 secs Computing kpt #: 4 total cpu time spent up to now is 7.4 secs Computing kpt #: 5 total cpu time spent up to now is 8.7 secs Computing kpt #: 6 total cpu time spent up to now is 10.1 secs Computing kpt #: 7 total cpu time spent up to now is 13.0 secs Computing kpt #: 8 total cpu time spent up to now is 15.2 secs Computing kpt #: 9 total cpu time spent up to now is 16.4 secs Computing kpt #: 10 total cpu time spent up to now is 17.5 secs Computing kpt #: 11 total cpu time spent up to now is 18.7 secs Computing kpt #: 12 total cpu time spent up to now is 19.8 secs Computing kpt #: 13 total cpu time spent up to now is 21.0 secs Computing kpt #: 14 total cpu time spent up to now is 22.1 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 23.4 secs Computing kpt #: 16 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 24.8 secs Computing kpt #: 17 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 26.0 secs Computing kpt #: 18 total cpu time spent up to now is 27.3 secs Computing kpt #: 19 total cpu time spent up to now is 28.5 secs Computing kpt #: 20 total cpu time spent up to now is 29.6 secs Computing kpt #: 21 total cpu time spent up to now is 30.6 secs Computing kpt #: 22 total cpu time spent up to now is 31.6 secs Computing kpt #: 23 total cpu time spent up to now is 32.6 secs Computing kpt #: 24 total cpu time spent up to now is 33.5 secs Computing kpt #: 25 total cpu time spent up to now is 34.3 secs Computing kpt #: 26 total cpu time spent up to now is 35.2 secs Computing kpt #: 27 total cpu time spent up to now is 36.1 secs Computing kpt #: 28 total cpu time spent up to now is 36.9 secs Computing kpt #: 29 total cpu time spent up to now is 37.8 secs Computing kpt #: 30 total cpu time spent up to now is 38.6 secs Computing kpt #: 31 total cpu time spent up to now is 39.4 secs Computing kpt #: 32 total cpu time spent up to now is 40.2 secs Computing kpt #: 33 total cpu time spent up to now is 41.0 secs Computing kpt #: 34 total cpu time spent up to now is 41.8 secs Computing kpt #: 35 total cpu time spent up to now is 42.5 secs Computing kpt #: 36 total cpu time spent up to now is 43.3 secs Computing kpt #: 37 total cpu time spent up to now is 44.1 secs Computing kpt #: 38 total cpu time spent up to now is 44.9 secs Computing kpt #: 39 total cpu time spent up to now is 45.6 secs Computing kpt #: 40 total cpu time spent up to now is 46.4 secs Computing kpt #: 41 total cpu time spent up to now is 47.1 secs Computing kpt #: 42 total cpu time spent up to now is 47.9 secs Computing kpt #: 43 total cpu time spent up to now is 48.7 secs Computing kpt #: 44 total cpu time spent up to now is 49.4 secs Computing kpt #: 45 total cpu time spent up to now is 50.2 secs Computing kpt #: 46 total cpu time spent up to now is 50.9 secs Computing kpt #: 47 total cpu time spent up to now is 51.7 secs Computing kpt #: 48 total cpu time spent up to now is 52.4 secs Computing kpt #: 49 total cpu time spent up to now is 53.2 secs Computing kpt #: 50 total cpu time spent up to now is 53.9 secs Computing kpt #: 51 total cpu time spent up to now is 54.7 secs Computing kpt #: 52 total cpu time spent up to now is 55.5 secs Computing kpt #: 53 total cpu time spent up to now is 56.2 secs Computing kpt #: 54 total cpu time spent up to now is 57.0 secs Computing kpt #: 55 total cpu time spent up to now is 57.8 secs Computing kpt #: 56 total cpu time spent up to now is 58.5 secs Computing kpt #: 57 total cpu time spent up to now is 59.3 secs Computing kpt #: 58 total cpu time spent up to now is 60.1 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 61.6 secs Computing kpt #: 61 total cpu time spent up to now is 62.4 secs Computing kpt #: 62 total cpu time spent up to now is 63.1 secs Computing kpt #: 63 total cpu time spent up to now is 63.9 secs Computing kpt #: 64 total cpu time spent up to now is 64.7 secs Computing kpt #: 65 total cpu time spent up to now is 65.5 secs Computing kpt #: 66 total cpu time spent up to now is 66.2 secs Computing kpt #: 67 total cpu time spent up to now is 67.0 secs Computing kpt #: 68 total cpu time spent up to now is 67.8 secs Computing kpt #: 69 total cpu time spent up to now is 68.6 secs Computing kpt #: 70 total cpu time spent up to now is 69.4 secs Computing kpt #: 71 total cpu time spent up to now is 70.2 secs Computing kpt #: 72 total cpu time spent up to now is 71.1 secs Computing kpt #: 73 total cpu time spent up to now is 71.9 secs Computing kpt #: 74 total cpu time spent up to now is 72.7 secs Computing kpt #: 75 total cpu time spent up to now is 73.5 secs Computing kpt #: 76 total cpu time spent up to now is 74.4 secs Computing kpt #: 77 total cpu time spent up to now is 75.2 secs Computing kpt #: 78 total cpu time spent up to now is 76.0 secs Computing kpt #: 79 total cpu time spent up to now is 76.9 secs Computing kpt #: 80 total cpu time spent up to now is 77.7 secs Computing kpt #: 81 total cpu time spent up to now is 78.5 secs Computing kpt #: 82 total cpu time spent up to now is 79.3 secs Computing kpt #: 83 total cpu time spent up to now is 80.2 secs Computing kpt #: 84 total cpu time spent up to now is 81.0 secs Computing kpt #: 85 total cpu time spent up to now is 81.9 secs Computing kpt #: 86 total cpu time spent up to now is 82.7 secs Computing kpt #: 87 total cpu time spent up to now is 83.6 secs Computing kpt #: 88 total cpu time spent up to now is 84.5 secs Computing kpt #: 89 total cpu time spent up to now is 85.4 secs Computing kpt #: 90 total cpu time spent up to now is 86.3 secs Computing kpt #: 91 total cpu time spent up to now is 87.3 secs Computing kpt #: 92 total cpu time spent up to now is 88.1 secs Computing kpt #: 93 total cpu time spent up to now is 89.0 secs Computing kpt #: 94 total cpu time spent up to now is 90.0 secs Computing kpt #: 95 total cpu time spent up to now is 90.9 secs Computing kpt #: 96 total cpu time spent up to now is 91.8 secs Computing kpt #: 97 total cpu time spent up to now is 92.9 secs Computing kpt #: 98 total cpu time spent up to now is 93.8 secs Computing kpt #: 99 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 95.0 secs Computing kpt #: 100 total cpu time spent up to now is 96.3 secs Computing kpt #: 101 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 97.6 secs Computing kpt #: 102 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 98.8 secs Computing kpt #: 103 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 100.1 secs Computing kpt #: 104 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 101.4 secs Computing kpt #: 105 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 102.8 secs Computing kpt #: 106 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 104.1 secs Computing kpt #: 107 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 105.4 secs Computing kpt #: 108 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 106.8 secs Computing kpt #: 109 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 108.1 secs Computing kpt #: 110 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 109.5 secs Computing kpt #: 111 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 110.8 secs Computing kpt #: 112 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 112.2 secs Computing kpt #: 113 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 113.6 secs Computing kpt #: 114 total cpu time spent up to now is 114.9 secs Computing kpt #: 115 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 116.2 secs Computing kpt #: 116 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 117.5 secs Computing kpt #: 117 total cpu time spent up to now is 118.8 secs Computing kpt #: 118 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 120.1 secs Computing kpt #: 119 total cpu time spent up to now is 121.2 secs Computing kpt #: 120 total cpu time spent up to now is 122.3 secs Computing kpt #: 121 total cpu time spent up to now is 123.5 secs Computing kpt #: 122 total cpu time spent up to now is 124.7 secs Computing kpt #: 123 total cpu time spent up to now is 125.9 secs Computing kpt #: 124 total cpu time spent up to now is 127.1 secs Computing kpt #: 125 total cpu time spent up to now is 128.5 secs Computing kpt #: 126 total cpu time spent up to now is 129.8 secs Computing kpt #: 127 total cpu time spent up to now is 131.1 secs Computing kpt #: 128 total cpu time spent up to now is 132.5 secs Computing kpt #: 129 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.9 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 135.3 secs Computing kpt #: 131 total cpu time spent up to now is 136.7 secs Computing kpt #: 132 total cpu time spent up to now is 138.0 secs Computing kpt #: 133 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 139.3 secs Computing kpt #: 134 total cpu time spent up to now is 140.5 secs Computing kpt #: 135 total cpu time spent up to now is 141.6 secs Computing kpt #: 136 total cpu time spent up to now is 142.5 secs Computing kpt #: 137 total cpu time spent up to now is 143.4 secs Computing kpt #: 138 total cpu time spent up to now is 144.3 secs Computing kpt #: 139 total cpu time spent up to now is 145.1 secs Computing kpt #: 140 total cpu time spent up to now is 145.9 secs Computing kpt #: 141 total cpu time spent up to now is 146.8 secs Computing kpt #: 142 total cpu time spent up to now is 147.6 secs Computing kpt #: 143 total cpu time spent up to now is 148.4 secs Computing kpt #: 144 total cpu time spent up to now is 149.2 secs Computing kpt #: 145 total cpu time spent up to now is 150.0 secs Computing kpt #: 146 total cpu time spent up to now is 150.9 secs Computing kpt #: 147 total cpu time spent up to now is 151.7 secs Computing kpt #: 148 total cpu time spent up to now is 152.6 secs Computing kpt #: 149 total cpu time spent up to now is 153.5 secs Computing kpt #: 150 total cpu time spent up to now is 154.5 secs Computing kpt #: 151 total cpu time spent up to now is 155.4 secs Computing kpt #: 152 total cpu time spent up to now is 156.4 secs Computing kpt #: 153 total cpu time spent up to now is 157.6 secs Computing kpt #: 154 total cpu time spent up to now is 158.7 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 160.0 secs Computing kpt #: 156 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 161.3 secs Computing kpt #: 157 total cpu time spent up to now is 162.5 secs Computing kpt #: 158 total cpu time spent up to now is 163.7 secs Computing kpt #: 159 total cpu time spent up to now is 164.8 secs Computing kpt #: 160 total cpu time spent up to now is 165.9 secs Computing kpt #: 161 total cpu time spent up to now is 167.0 secs Computing kpt #: 162 total cpu time spent up to now is 168.2 secs Computing kpt #: 163 total cpu time spent up to now is 169.3 secs Computing kpt #: 164 total cpu time spent up to now is 170.5 secs Computing kpt #: 165 total cpu time spent up to now is 171.7 secs Computing kpt #: 166 total cpu time spent up to now is 172.8 secs Computing kpt #: 167 total cpu time spent up to now is 174.1 secs Computing kpt #: 168 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 175.4 secs Computing kpt #: 169 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.8 secs Computing kpt #: 170 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 178.1 secs Computing kpt #: 171 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.4 secs Computing kpt #: 172 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 180.8 secs Computing kpt #: 173 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.1 secs Computing kpt #: 174 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 183.4 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 184.6 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 185.9 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 187.1 secs Computing kpt #: 178 total cpu time spent up to now is 188.3 secs Computing kpt #: 179 total cpu time spent up to now is 189.3 secs Computing kpt #: 180 total cpu time spent up to now is 190.3 secs Computing kpt #: 181 total cpu time spent up to now is 191.3 secs Computing kpt #: 182 total cpu time spent up to now is 192.3 secs Computing kpt #: 183 total cpu time spent up to now is 193.3 secs Computing kpt #: 184 total cpu time spent up to now is 194.2 secs Computing kpt #: 185 total cpu time spent up to now is 195.2 secs Computing kpt #: 186 total cpu time spent up to now is 196.1 secs Computing kpt #: 187 total cpu time spent up to now is 197.0 secs Computing kpt #: 188 total cpu time spent up to now is 198.0 secs Computing kpt #: 189 total cpu time spent up to now is 198.9 secs Computing kpt #: 190 total cpu time spent up to now is 199.8 secs Computing kpt #: 191 total cpu time spent up to now is 200.8 secs Computing kpt #: 192 total cpu time spent up to now is 201.6 secs Computing kpt #: 193 total cpu time spent up to now is 202.5 secs Computing kpt #: 194 total cpu time spent up to now is 203.4 secs Computing kpt #: 195 total cpu time spent up to now is 204.2 secs Computing kpt #: 196 total cpu time spent up to now is 205.1 secs Computing kpt #: 197 total cpu time spent up to now is 205.9 secs Computing kpt #: 198 total cpu time spent up to now is 206.8 secs Computing kpt #: 199 total cpu time spent up to now is 207.6 secs Computing kpt #: 200 total cpu time spent up to now is 208.4 secs Computing kpt #: 201 total cpu time spent up to now is 209.2 secs Computing kpt #: 202 total cpu time spent up to now is 210.1 secs Computing kpt #: 203 total cpu time spent up to now is 210.9 secs Computing kpt #: 204 total cpu time spent up to now is 211.7 secs Computing kpt #: 205 total cpu time spent up to now is 212.5 secs Computing kpt #: 206 total cpu time spent up to now is 213.3 secs Computing kpt #: 207 total cpu time spent up to now is 214.1 secs Computing kpt #: 208 total cpu time spent up to now is 214.9 secs Computing kpt #: 209 total cpu time spent up to now is 215.7 secs Computing kpt #: 210 total cpu time spent up to now is 216.5 secs Computing kpt #: 211 total cpu time spent up to now is 217.3 secs Computing kpt #: 212 total cpu time spent up to now is 218.1 secs Computing kpt #: 213 total cpu time spent up to now is 218.9 secs Computing kpt #: 214 total cpu time spent up to now is 219.8 secs Computing kpt #: 215 total cpu time spent up to now is 220.6 secs Computing kpt #: 216 total cpu time spent up to now is 221.4 secs Computing kpt #: 217 total cpu time spent up to now is 222.2 secs Computing kpt #: 218 total cpu time spent up to now is 223.0 secs Computing kpt #: 219 total cpu time spent up to now is 223.8 secs Computing kpt #: 220 total cpu time spent up to now is 224.6 secs Computing kpt #: 221 total cpu time spent up to now is 225.3 secs Computing kpt #: 222 total cpu time spent up to now is 226.1 secs Computing kpt #: 223 total cpu time spent up to now is 226.9 secs Computing kpt #: 224 total cpu time spent up to now is 227.7 secs Computing kpt #: 225 total cpu time spent up to now is 228.4 secs Computing kpt #: 226 total cpu time spent up to now is 229.2 secs Computing kpt #: 227 total cpu time spent up to now is 230.0 secs Computing kpt #: 228 total cpu time spent up to now is 230.7 secs Computing kpt #: 229 total cpu time spent up to now is 231.5 secs Computing kpt #: 230 total cpu time spent up to now is 232.2 secs Computing kpt #: 231 total cpu time spent up to now is 233.0 secs Computing kpt #: 232 total cpu time spent up to now is 233.7 secs Computing kpt #: 233 total cpu time spent up to now is 234.5 secs Computing kpt #: 234 total cpu time spent up to now is 235.2 secs Computing kpt #: 235 total cpu time spent up to now is 236.0 secs Computing kpt #: 236 total cpu time spent up to now is 236.7 secs Computing kpt #: 237 total cpu time spent up to now is 237.5 secs Computing kpt #: 238 total cpu time spent up to now is 238.2 secs Computing kpt #: 239 total cpu time spent up to now is 239.0 secs Computing kpt #: 240 total cpu time spent up to now is 239.7 secs Computing kpt #: 241 total cpu time spent up to now is 240.5 secs Computing kpt #: 242 total cpu time spent up to now is 241.3 secs Computing kpt #: 243 total cpu time spent up to now is 242.0 secs Computing kpt #: 244 total cpu time spent up to now is 242.8 secs Computing kpt #: 245 total cpu time spent up to now is 243.6 secs Computing kpt #: 246 total cpu time spent up to now is 244.4 secs Computing kpt #: 247 total cpu time spent up to now is 245.2 secs Computing kpt #: 248 total cpu time spent up to now is 246.0 secs Computing kpt #: 249 total cpu time spent up to now is 246.8 secs Computing kpt #: 250 total cpu time spent up to now is 247.6 secs Computing kpt #: 251 total cpu time spent up to now is 248.4 secs Computing kpt #: 252 total cpu time spent up to now is 249.2 secs Computing kpt #: 253 total cpu time spent up to now is 250.0 secs Computing kpt #: 254 total cpu time spent up to now is 250.8 secs Computing kpt #: 255 total cpu time spent up to now is 251.7 secs Computing kpt #: 256 total cpu time spent up to now is 252.5 secs Computing kpt #: 257 total cpu time spent up to now is 253.3 secs Computing kpt #: 258 total cpu time spent up to now is 254.2 secs Computing kpt #: 259 total cpu time spent up to now is 255.0 secs Computing kpt #: 260 total cpu time spent up to now is 255.8 secs Computing kpt #: 261 total cpu time spent up to now is 256.7 secs Computing kpt #: 262 total cpu time spent up to now is 257.5 secs Computing kpt #: 263 total cpu time spent up to now is 258.4 secs Computing kpt #: 264 total cpu time spent up to now is 259.2 secs Computing kpt #: 265 total cpu time spent up to now is 260.1 secs Computing kpt #: 266 total cpu time spent up to now is 261.1 secs Computing kpt #: 267 total cpu time spent up to now is 262.0 secs Computing kpt #: 268 total cpu time spent up to now is 262.9 secs Computing kpt #: 269 total cpu time spent up to now is 263.9 secs Computing kpt #: 270 total cpu time spent up to now is 264.9 secs Computing kpt #: 271 total cpu time spent up to now is 266.0 secs Computing kpt #: 272 total cpu time spent up to now is 267.0 secs Computing kpt #: 273 total cpu time spent up to now is 268.2 secs Computing kpt #: 274 total cpu time spent up to now is 269.3 secs Computing kpt #: 275 total cpu time spent up to now is 270.5 secs Computing kpt #: 276 total cpu time spent up to now is 271.8 secs Computing kpt #: 277 total cpu time spent up to now is 273.0 secs Computing kpt #: 278 total cpu time spent up to now is 274.2 secs Computing kpt #: 279 total cpu time spent up to now is 275.5 secs Computing kpt #: 280 total cpu time spent up to now is 276.8 secs Computing kpt #: 281 total cpu time spent up to now is 278.1 secs Computing kpt #: 282 total cpu time spent up to now is 279.3 secs Computing kpt #: 283 total cpu time spent up to now is 280.5 secs Computing kpt #: 284 total cpu time spent up to now is 281.7 secs Computing kpt #: 285 total cpu time spent up to now is 282.9 secs Computing kpt #: 286 total cpu time spent up to now is 284.0 secs Computing kpt #: 287 total cpu time spent up to now is 285.2 secs Computing kpt #: 288 total cpu time spent up to now is 286.4 secs Computing kpt #: 289 total cpu time spent up to now is 287.5 secs Computing kpt #: 290 total cpu time spent up to now is 288.3 secs Computing kpt #: 291 total cpu time spent up to now is 289.1 secs Computing kpt #: 292 total cpu time spent up to now is 290.0 secs Computing kpt #: 293 total cpu time spent up to now is 290.8 secs Computing kpt #: 294 total cpu time spent up to now is 291.6 secs Computing kpt #: 295 total cpu time spent up to now is 292.4 secs Computing kpt #: 296 total cpu time spent up to now is 293.2 secs Computing kpt #: 297 total cpu time spent up to now is 294.0 secs Computing kpt #: 298 total cpu time spent up to now is 294.8 secs Computing kpt #: 299 total cpu time spent up to now is 295.6 secs Computing kpt #: 300 total cpu time spent up to now is 296.5 secs Computing kpt #: 301 total cpu time spent up to now is 297.2 secs Computing kpt #: 302 total cpu time spent up to now is 298.0 secs Computing kpt #: 303 total cpu time spent up to now is 298.8 secs Computing kpt #: 304 total cpu time spent up to now is 299.6 secs Computing kpt #: 305 total cpu time spent up to now is 300.4 secs Computing kpt #: 306 total cpu time spent up to now is 301.2 secs Computing kpt #: 307 total cpu time spent up to now is 301.9 secs Computing kpt #: 308 total cpu time spent up to now is 302.7 secs Computing kpt #: 309 total cpu time spent up to now is 303.5 secs Computing kpt #: 310 total cpu time spent up to now is 304.2 secs Computing kpt #: 311 total cpu time spent up to now is 305.0 secs Computing kpt #: 312 total cpu time spent up to now is 305.8 secs Computing kpt #: 313 total cpu time spent up to now is 306.5 secs Computing kpt #: 314 total cpu time spent up to now is 307.3 secs Computing kpt #: 315 total cpu time spent up to now is 308.0 secs Computing kpt #: 316 total cpu time spent up to now is 308.8 secs Computing kpt #: 317 total cpu time spent up to now is 309.7 secs Computing kpt #: 318 total cpu time spent up to now is 311.8 secs Computing kpt #: 319 total cpu time spent up to now is 313.9 secs Computing kpt #: 320 total cpu time spent up to now is 314.9 secs Computing kpt #: 321 total cpu time spent up to now is 315.7 secs Computing kpt #: 322 total cpu time spent up to now is 316.6 secs Computing kpt #: 323 total cpu time spent up to now is 317.4 secs Computing kpt #: 324 total cpu time spent up to now is 318.2 secs Computing kpt #: 325 total cpu time spent up to now is 319.0 secs Computing kpt #: 326 total cpu time spent up to now is 319.8 secs Computing kpt #: 327 total cpu time spent up to now is 320.6 secs Computing kpt #: 328 total cpu time spent up to now is 321.4 secs Computing kpt #: 329 total cpu time spent up to now is 322.2 secs Computing kpt #: 330 total cpu time spent up to now is 323.0 secs Computing kpt #: 331 total cpu time spent up to now is 323.7 secs Computing kpt #: 332 total cpu time spent up to now is 324.5 secs Computing kpt #: 333 total cpu time spent up to now is 325.3 secs Computing kpt #: 334 total cpu time spent up to now is 326.1 secs Computing kpt #: 335 total cpu time spent up to now is 326.8 secs Computing kpt #: 336 total cpu time spent up to now is 327.6 secs Computing kpt #: 337 total cpu time spent up to now is 328.4 secs Computing kpt #: 338 total cpu time spent up to now is 329.1 secs Computing kpt #: 339 total cpu time spent up to now is 329.9 secs Computing kpt #: 340 total cpu time spent up to now is 330.6 secs Computing kpt #: 341 total cpu time spent up to now is 331.4 secs Computing kpt #: 342 total cpu time spent up to now is 332.1 secs Computing kpt #: 343 total cpu time spent up to now is 332.9 secs ethr = 4.17E-11, avg # of iterations = 63.3 total cpu time spent up to now is 332.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -14.9308 -14.9308 -9.9085 -9.9085 -9.8456 -9.8456 -0.5794 -0.5794 0.4252 0.4252 0.4696 0.4696 0.4715 0.4715 3.3089 3.3089 3.3219 3.3219 5.3239 5.3239 5.6699 5.6699 8.7221 8.7221 8.7292 8.7292 9.2052 9.2052 9.4140 9.4140 9.4905 9.4905 k = 0.0106 0.0061-0.0000 ( 3349 PWs) bands (ev): -14.9312 -14.9301 -9.9116 -9.9057 -9.8459 -9.8459 -0.5833 -0.5765 0.4050 0.4217 0.4538 0.4593 0.4969 0.5047 3.3076 3.3091 3.3214 3.3216 5.3241 5.3275 5.6705 5.6721 8.7186 8.7190 8.7267 8.7274 9.2040 9.2074 9.4123 9.4125 9.4818 9.4973 k = 0.0213 0.0123-0.0000 ( 3345 PWs) bands (ev): -14.9315 -14.9294 -9.9151 -9.9033 -9.8467 -9.8466 -0.5879 -0.5744 0.3771 0.3938 0.4607 0.4624 0.5315 0.5422 3.3042 3.3076 3.3205 3.3222 5.3279 5.3346 5.6740 5.6771 8.7049 8.7065 8.7236 8.7249 9.2038 9.2104 9.4060 9.4080 9.4759 9.5007 k = 0.0319 0.0184-0.0000 ( 3335 PWs) bands (ev): -14.9316 -14.9284 -9.9190 -9.9013 -9.8480 -9.8477 -0.5932 -0.5732 0.3482 0.3635 0.4705 0.4778 0.5695 0.5818 3.2973 3.3028 3.3212 3.3249 5.3353 5.3452 5.6802 5.6848 8.6812 8.6839 8.7204 8.7223 9.2047 9.2144 9.3946 9.3999 9.4758 9.5043 k = 0.0426 0.0246-0.0000 ( 3329 PWs) bands (ev): -14.9315 -14.9273 -9.9233 -9.8996 -9.8499 -9.8492 -0.5990 -0.5729 0.3203 0.3344 0.4860 0.4982 0.6097 0.6229 3.2872 3.2945 3.3241 3.3295 5.3460 5.3591 5.6892 5.6952 8.6490 8.6527 8.7162 8.7187 9.2066 9.2191 9.3792 9.3882 9.4815 9.5114 k = 0.0532 0.0307-0.0000 ( 3323 PWs) bands (ev): -14.9313 -14.9261 -9.9281 -9.8983 -9.8523 -9.8510 -0.6051 -0.5734 0.2940 0.3071 0.5067 0.5230 0.6516 0.6653 3.2745 3.2834 3.3288 3.3357 5.3599 5.3759 5.7010 5.7083 8.6094 8.6139 8.7108 8.7138 9.2096 9.2246 9.3615 9.3736 9.4917 9.5231 k = 0.0638 0.0369-0.0000 ( 3323 PWs) bands (ev): -14.9309 -14.9248 -9.9332 -9.8974 -9.8553 -9.8530 -0.6113 -0.5744 0.2696 0.2817 0.5321 0.5518 0.6948 0.7089 3.2599 3.2701 3.3352 3.3434 5.3766 5.3954 5.7155 5.7240 8.5634 8.5686 8.7040 8.7074 9.2135 9.2306 9.3423 9.3572 9.5058 9.5394 k = 0.0745 0.0430-0.0000 ( 3327 PWs) bands (ev): -14.9304 -14.9233 -9.9388 -9.8969 -9.8589 -9.8552 -0.6174 -0.5759 0.2472 0.2585 0.5617 0.5843 0.7392 0.7534 3.2439 3.2552 3.3431 3.3523 5.3956 5.4170 5.7327 5.7423 8.5117 8.5177 8.6955 8.6992 9.2181 9.2368 9.3221 9.3402 9.5232 9.5599 k = 0.0851 0.0491-0.0000 ( 3327 PWs) bands (ev): -14.9297 -14.9217 -9.9448 -9.8968 -9.8628 -9.8575 -0.6234 -0.5778 0.2271 0.2374 0.5952 0.6201 0.7844 0.7986 3.2270 3.2393 3.3524 3.3626 5.4167 5.4404 5.7525 5.7631 8.4554 8.4619 8.6851 8.6891 9.2221 9.2426 9.3013 9.3245 9.5436 9.5841 k = 0.0957 0.0553-0.0000 ( 3325 PWs) bands (ev): -14.9289 -14.9200 -9.9512 -9.8972 -9.8672 -9.8599 -0.6290 -0.5798 0.2092 0.2187 0.6321 0.6587 0.8301 0.8442 3.2100 3.2230 3.3633 3.3742 5.4394 5.4651 5.7750 5.7862 8.3950 8.4020 8.6728 8.6768 9.2229 9.2474 9.2804 9.3132 9.5667 9.6117 k = 0.1064 0.0614-0.0000 ( 3323 PWs) bands (ev): -14.9280 -14.9182 -9.9580 -9.8982 -9.8719 -9.8622 -0.6343 -0.5820 0.1937 0.2025 0.6719 0.6999 0.8761 0.8898 3.1933 3.2069 3.3755 3.3871 5.4632 5.4907 5.8000 5.8117 8.3313 8.3387 8.6584 8.6622 9.2161 9.2467 9.2651 9.3094 9.5922 9.6423 k = 0.1170 0.0676-0.0000 ( 3325 PWs) bands (ev): -14.9270 -14.9164 -9.9652 -9.8999 -9.8767 -9.8644 -0.6392 -0.5843 0.1807 0.1888 0.7142 0.7431 0.9220 0.9352 3.1776 3.1918 3.3893 3.4012 5.4877 5.5166 5.8275 5.8394 8.2648 8.2726 8.6418 8.6454 9.2012 9.2278 9.2687 9.3129 9.6197 9.6756 k = 0.1277 0.0737-0.0000 ( 3325 PWs) bands (ev): -14.9260 -14.9146 -9.9727 -9.9024 -9.8815 -9.8665 -0.6436 -0.5867 0.1703 0.1779 0.7585 0.7880 0.9674 0.9800 3.1637 3.1783 3.4045 3.4167 5.5125 5.5425 5.8573 5.8692 8.1962 8.2043 8.6230 8.6262 9.1809 9.2033 9.2783 9.3209 9.6488 9.7111 k = 0.1383 0.0798-0.0000 ( 3327 PWs) bands (ev): -14.9248 -14.9127 -9.9805 -9.9059 -9.8860 -9.8686 -0.6476 -0.5890 0.1625 0.1699 0.8044 0.8342 1.0118 1.0238 3.1521 3.1672 3.4212 3.4334 5.5371 5.5680 5.8892 5.9009 8.1259 8.1342 8.6019 8.6046 9.1578 9.1773 9.2894 9.3310 9.6789 9.7481 k = 0.1489 0.0860-0.0000 ( 3327 PWs) bands (ev): -14.9236 -14.9108 -9.9886 -9.9105 -9.8901 -9.8704 -0.6512 -0.5915 0.1574 0.1649 0.8513 0.8812 1.0549 1.0663 3.1435 3.1590 3.4394 3.4515 5.5614 5.5928 5.9230 5.9341 8.0545 8.0630 8.5786 8.5808 9.1329 9.1504 9.3007 9.3419 9.7095 9.7855 k = 0.1596 0.0921-0.0000 ( 3325 PWs) bands (ev): -14.9223 -14.9089 -9.9968 -9.9161 -9.8937 -9.8722 -0.6545 -0.5940 0.1551 0.1629 0.8989 0.9285 1.0962 1.1073 3.1385 3.1546 3.4590 3.4707 5.5849 5.6166 5.9582 5.9686 7.9825 7.9910 8.5531 8.5549 9.1070 9.1228 9.3116 9.3525 9.7399 9.8216 k = 0.1702 0.0983-0.0000 ( 3317 PWs) bands (ev): -14.9211 -14.9070 -10.0051 -9.9226 -9.8969 -9.8739 -0.6575 -0.5967 0.1557 0.1642 0.9463 0.9756 1.1353 1.1467 3.1377 3.1544 3.4800 3.4913 5.6076 5.6393 5.9944 6.0041 7.9103 7.9189 8.5252 8.5272 9.0805 9.0948 9.3215 9.3621 9.7692 9.8541 k = 0.1809 0.1044-0.0000 ( 3321 PWs) bands (ev): -14.9198 -14.9052 -10.0136 -9.9297 -9.8999 -9.8755 -0.6604 -0.5995 0.1593 0.1686 0.9928 1.0216 1.1722 1.1847 3.1416 3.1591 3.5024 3.5130 5.6293 5.6609 6.0312 6.0399 7.8386 7.8472 8.4951 8.4976 9.0535 9.0666 9.3298 9.3700 9.7970 9.8811 k = 0.1915 0.1106-0.0000 ( 3317 PWs) bands (ev): -14.9185 -14.9035 -10.0220 -9.9372 -9.9027 -9.8771 -0.6631 -0.6026 0.1660 0.1762 1.0374 1.0655 1.2072 1.2217 3.1507 3.1691 3.5261 3.5358 5.6500 5.6813 6.0679 6.0756 7.7679 7.7765 8.4630 8.4664 9.0262 9.0384 9.3358 9.3755 9.8228 9.9025 k = 0.2021 0.1167-0.0000 ( 3311 PWs) bands (ev): -14.9172 -14.9018 -10.0305 -9.9451 -9.9054 -9.8786 -0.6658 -0.6060 0.1757 0.1869 1.0786 1.1058 1.2413 1.2584 3.1652 3.1845 3.5511 3.5598 5.6696 5.7005 6.1037 6.1106 7.6989 7.7075 8.4291 8.4335 8.9989 9.0102 9.3390 9.3781 9.8463 9.9198 k = 0.2128 0.1228-0.0000 ( 3303 PWs) bands (ev): -14.9159 -14.9002 -10.0388 -9.9532 -9.9081 -9.8802 -0.6684 -0.6097 0.1885 0.2006 1.1148 1.1407 1.2761 1.2956 3.1853 3.2056 3.5772 3.5848 5.6882 5.7186 6.1380 6.1441 7.6321 7.6408 8.3935 8.3990 8.9716 8.9823 9.3390 9.3774 9.8675 9.9344 k = 0.2234 0.1290-0.0000 ( 3297 PWs) bands (ev): -14.9147 -14.8988 -10.0470 -9.9614 -9.9106 -9.8818 -0.6711 -0.6136 0.2042 0.2174 1.1447 1.1685 1.3133 1.3344 3.2109 3.2322 3.6044 3.6107 5.7060 5.7357 6.1699 6.1755 7.5685 7.5772 8.3564 8.3630 8.9445 8.9547 9.3356 9.3731 9.8866 9.9473 k = 0.2340 0.1351-0.0000 ( 3303 PWs) bands (ev): -14.9135 -14.8974 -10.0549 -9.9696 -9.9131 -9.8834 -0.6738 -0.6178 0.2229 0.2370 1.1672 1.1885 1.3535 1.3753 3.2419 3.2640 3.6325 3.6375 5.7229 5.7520 6.1985 6.2039 7.5087 7.5175 8.3181 8.3257 8.9178 8.9277 9.3285 9.3653 9.9039 9.9590 k = 0.2447 0.1413-0.0000 ( 3298 PWs) bands (ev): -14.9123 -14.8962 -10.0627 -9.9779 -9.9154 -9.8851 -0.6766 -0.6223 0.2444 0.2593 1.1824 1.2011 1.3966 1.4181 3.2779 3.3007 3.6613 3.6648 5.7393 5.7676 6.2229 6.2287 7.4534 7.4625 8.2787 8.2873 8.8915 8.9012 9.3179 9.3539 9.9192 9.9699 k = 0.2553 0.1474-0.0000 ( 3302 PWs) bands (ev): -14.9112 -14.8950 -10.0701 -9.9862 -9.9177 -9.8868 -0.6795 -0.6270 0.2685 0.2842 1.1910 1.2073 1.4414 1.4622 3.3183 3.3416 3.6905 3.6927 5.7552 5.7827 6.2423 6.2489 7.4034 7.4129 8.2385 8.2480 8.8659 8.8753 9.3040 9.3392 9.9328 9.9798 k = 0.2660 0.1536-0.0000 ( 3296 PWs) bands (ev): -14.9102 -14.8941 -10.0773 -9.9945 -9.9198 -9.8885 -0.6823 -0.6318 0.2950 0.3113 1.1939 1.2084 1.4873 1.5070 3.3627 3.3862 3.7197 3.7212 5.7707 5.7974 6.2563 6.2640 7.3594 7.3693 8.1977 8.2081 8.8409 8.8501 9.2872 9.3215 9.9444 9.9887 k = 0.2766 0.1597-0.0000 ( 3284 PWs) bands (ev): -14.9092 -14.8932 -10.0840 -10.0026 -9.9218 -9.8903 -0.6852 -0.6368 0.3236 0.3405 1.1920 1.2052 1.5333 1.5520 3.4103 3.4338 3.7481 3.7505 5.7859 5.8117 6.2647 6.2736 7.3216 7.3322 8.1567 8.1680 8.8168 8.8257 9.2678 9.3014 9.9540 9.9962 k = 0.2872 0.1658-0.0000 ( 3292 PWs) bands (ev): -14.9083 -14.8925 -10.0904 -10.0106 -9.9236 -9.8921 -0.6881 -0.6419 0.3542 0.3715 1.1864 1.1986 1.5788 1.5964 3.4603 3.4835 3.7758 3.7798 5.8007 5.8257 6.2676 6.2777 7.2902 7.3014 8.1160 8.1279 8.7937 8.8020 9.2465 9.2793 9.9615 10.0021 k = 0.2979 0.1720-0.0000 ( 3286 PWs) bands (ev): -14.9075 -14.8919 -10.0964 -10.0185 -9.9254 -9.8940 -0.6910 -0.6469 0.3864 0.4040 1.1778 1.1893 1.6235 1.6401 3.5122 3.5348 3.8029 3.8085 5.8150 5.8390 6.2658 6.2770 7.2648 7.2766 8.0758 8.0884 8.7714 8.7791 9.2236 9.2556 9.9666 10.0062 k = 0.3085 0.1781-0.0000 ( 3284 PWs) bands (ev): -14.9067 -14.8915 -10.1019 -10.0262 -9.9269 -9.8959 -0.6937 -0.6519 0.4198 0.4376 1.1670 1.1781 1.6669 1.6825 3.5652 3.5867 3.8289 3.8364 5.8282 5.8513 6.2608 6.2727 7.2446 7.2569 8.0369 8.0500 8.7502 8.7570 9.1997 9.2308 9.9694 10.0081 k = 0.3191 0.1843-0.0000 ( 3284 PWs) bands (ev): -14.9060 -14.8912 -10.1070 -10.0338 -9.9284 -9.8978 -0.6964 -0.6569 0.4541 0.4721 1.1547 1.1655 1.7088 1.7235 3.6186 3.6388 3.8537 3.8631 5.8395 5.8617 6.2544 6.2668 7.2285 7.2410 7.9996 8.0132 8.7299 8.7357 9.1753 9.2054 9.9697 10.0079 k = 0.3298 0.1904-0.0000 ( 3284 PWs) bands (ev): -14.9054 -14.8910 -10.1116 -10.0411 -9.9296 -9.8997 -0.6989 -0.6617 0.4889 0.5069 1.1416 1.1522 1.7488 1.7628 3.6719 3.6903 3.8768 3.8884 5.8479 5.8692 6.2493 6.2618 7.2149 7.2275 7.9647 7.9786 8.7106 8.7152 9.1508 9.1797 9.9677 10.0054 k = 0.3404 0.1965-0.0000 ( 3280 PWs) bands (ev): -14.9048 -14.8910 -10.1158 -10.0482 -9.9307 -9.9017 -0.7012 -0.6664 0.5237 0.5416 1.1283 1.1387 1.7869 1.8001 3.7245 3.7405 3.8981 3.9119 5.8520 5.8723 6.2480 6.2601 7.2024 7.2149 7.9327 7.9468 8.6922 8.6954 9.1266 9.1543 9.9635 10.0006 k = 0.3511 0.2027-0.0000 ( 3288 PWs) bands (ev): -14.9042 -14.8910 -10.1194 -10.0551 -9.9316 -9.9036 -0.7034 -0.6709 0.5580 0.5758 1.1154 1.1256 1.8227 1.8353 3.7759 3.7889 3.9173 3.9338 5.8508 5.8700 6.2528 6.2643 7.1896 7.2017 7.9042 7.9183 8.6748 8.6764 9.1030 9.1293 9.9572 9.9937 k = 0.3617 0.2088-0.0000 ( 3284 PWs) bands (ev): -14.9037 -14.8912 -10.1226 -10.0618 -9.9324 -9.9056 -0.7054 -0.6752 0.5913 0.6088 1.1035 1.1134 1.8561 1.8682 3.8256 3.8346 3.9342 3.9542 5.8437 5.8618 6.2652 6.2759 7.1753 7.1869 7.8795 7.8935 8.6581 8.6584 9.0803 9.1051 9.9490 9.9848 k = 0.3723 0.2150-0.0000 ( 3278 PWs) bands (ev): -14.9032 -14.8914 -10.1253 -10.0682 -9.9329 -9.9076 -0.7071 -0.6793 0.6229 0.6400 1.0930 1.1028 1.8871 1.8987 3.8731 3.8767 3.9489 3.9738 5.8314 5.8483 6.2854 6.2952 7.1586 7.1694 7.8590 7.8726 8.6408 8.6425 9.0588 9.0820 9.9394 9.9742 k = 0.3830 0.2211-0.0000 ( 3278 PWs) bands (ev): -14.9028 -14.8918 -10.1275 -10.0743 -9.9334 -9.9095 -0.7086 -0.6831 0.6522 0.6688 1.0847 1.0941 1.9154 1.9266 3.9125 3.9189 3.9614 3.9939 5.8149 5.8306 6.3127 6.3217 7.1388 7.1489 7.8425 7.8556 8.6243 8.6276 9.0388 9.0602 9.9286 9.9621 k = 0.3936 0.2273-0.0000 ( 3278 PWs) bands (ev): -14.9023 -14.8922 -10.1293 -10.0802 -9.9336 -9.9114 -0.7098 -0.6867 0.6787 0.6946 1.0790 1.0880 1.9412 1.9519 3.9414 3.9602 3.9727 4.0164 5.7959 5.8103 6.3458 6.3543 7.1160 7.1252 7.8299 7.8423 8.6086 8.6134 9.0203 9.0398 9.9170 9.9490 k = 0.4043 0.2334-0.0000 ( 3282 PWs) bands (ev): -14.9019 -14.8926 -10.1306 -10.0858 -9.9337 -9.9133 -0.7109 -0.6900 0.7018 0.7167 1.0762 1.0847 1.9643 1.9744 3.9617 3.9782 4.0024 4.0421 5.7756 5.7888 6.3836 6.3915 7.0901 7.0984 7.8208 7.8321 8.5939 8.6000 9.0035 9.0211 9.9050 9.9351 k = 0.4149 0.2395-0.0000 ( 3282 PWs) bands (ev): -14.9015 -14.8931 -10.1314 -10.0911 -9.9336 -9.9151 -0.7116 -0.6931 0.7211 0.7348 1.0764 1.0842 1.9847 1.9942 3.9751 3.9849 4.0384 4.0694 5.7554 5.7674 6.4246 6.4322 7.0614 7.0690 7.8145 7.8247 8.5804 8.5874 8.9886 9.0041 9.8931 9.9209 k = 0.4255 0.2457-0.0000 ( 3284 PWs) bands (ev): -14.9011 -14.8937 -10.1318 -10.0962 -9.9334 -9.9169 -0.7122 -0.6960 0.7366 0.7488 1.0796 1.0865 2.0025 2.0112 3.9839 3.9897 4.0712 4.0961 5.7363 5.7468 6.4679 6.4752 7.0304 7.0372 7.8104 7.8195 8.5680 8.5757 8.9755 8.9890 9.8816 9.9069 k = 0.4362 0.2518-0.0000 ( 3280 PWs) bands (ev): -14.9007 -14.8943 -10.1317 -10.1009 -9.9330 -9.9187 -0.7124 -0.6986 0.7485 0.7591 1.0850 1.0909 2.0178 2.0256 3.9896 3.9932 4.1003 4.1204 5.7188 5.7280 6.5124 6.5194 6.9976 7.0037 7.8081 7.8159 8.5571 8.5649 8.9643 8.9758 9.8710 9.8934 k = 0.4468 0.2580-0.0000 ( 3276 PWs) bands (ev): -14.9002 -14.8948 -10.1312 -10.1054 -9.9324 -9.9204 -0.7125 -0.7009 0.7572 0.7660 1.0919 1.0968 2.0305 2.0374 3.9933 3.9956 4.1255 4.1417 5.7036 5.7113 6.5575 6.5642 6.9632 6.9687 7.8070 7.8135 8.5476 8.5551 8.9550 8.9645 9.8616 9.8808 k = 0.4574 0.2641-0.0000 ( 3274 PWs) bands (ev): -14.8998 -14.8954 -10.1303 -10.1095 -9.9317 -9.9220 -0.7123 -0.7031 0.7633 0.7703 1.0993 1.1032 2.0410 2.0466 3.9957 3.9972 4.1466 4.1593 5.6910 5.6972 6.6025 6.6088 6.9275 6.9326 7.8067 7.8118 8.5399 8.5466 8.9476 8.9551 9.8538 9.8696 k = 0.4681 0.2702-0.0000 ( 3278 PWs) bands (ev): -14.8993 -14.8960 -10.1290 -10.1133 -9.9309 -9.9236 -0.7119 -0.7050 0.7675 0.7728 1.1063 1.1091 2.0491 2.0534 3.9971 3.9981 4.1635 4.1728 5.6811 5.6858 6.6468 6.6528 6.8907 6.8956 7.8068 7.8107 8.5339 8.5394 8.9421 8.9477 9.8479 9.8599 k = 0.4787 0.2764-0.0000 ( 3282 PWs) bands (ev): -14.8988 -14.8966 -10.1273 -10.1168 -9.9300 -9.9250 -0.7113 -0.7067 0.7703 0.7738 1.1120 1.1139 2.0550 2.0580 3.9980 3.9987 4.1760 4.1822 5.6743 5.6774 6.6903 6.6959 6.8529 6.8577 7.8073 7.8098 8.5300 8.5338 8.9384 8.9421 9.8441 9.8523 k = 0.4894 0.2825-0.0000 ( 3282 PWs) bands (ev): -14.8983 -14.8972 -10.1252 -10.1200 -9.9289 -9.9264 -0.7105 -0.7082 0.7722 0.7739 1.1159 1.1168 2.0589 2.0604 3.9985 3.9989 4.1842 4.1873 5.6705 5.6720 6.7325 6.7378 6.8141 6.8189 7.8078 7.8091 8.5280 8.5300 8.9366 8.9384 9.8426 9.8467 k = 0.5000 0.2887-0.0000 ( 3278 PWs) bands (ev): -14.8978 -14.8978 -10.1228 -10.1228 -9.9277 -9.9277 -0.7094 -0.7094 0.7734 0.7734 1.1175 1.1175 2.0607 2.0607 3.9988 3.9988 4.1880 4.1880 5.6697 5.6697 6.7716 6.7716 6.7812 6.7812 7.8085 7.8085 8.5280 8.5280 8.9366 8.9366 9.8435 9.8435 k = 0.5000 0.2887-0.0000 ( 3278 PWs) bands (ev): -14.8978 -14.8978 -10.1228 -10.1228 -9.9277 -9.9277 -0.7094 -0.7094 0.7734 0.7734 1.1175 1.1175 2.0607 2.0607 3.9988 3.9988 4.1880 4.1880 5.6697 5.6697 6.7716 6.7716 6.7812 6.7812 7.8085 7.8085 8.5280 8.5280 8.9366 8.9366 9.8435 9.8435 k = 0.4938 0.2994-0.0000 ( 3274 PWs) bands (ev): -14.8979 -14.8976 -10.1239 -10.1213 -9.9282 -9.9276 -0.7083 -0.7073 0.7738 0.7741 1.1165 1.1169 2.0582 2.0583 3.9983 3.9992 4.1879 4.1883 5.6726 5.6728 6.7704 6.7742 6.7815 6.7826 7.8051 7.8094 8.5285 8.5302 8.9366 8.9373 9.8443 9.8446 k = 0.4877 0.3101-0.0000 ( 3266 PWs) bands (ev): -14.8982 -14.8975 -10.1248 -10.1195 -9.9290 -9.9278 -0.7038 -0.7020 0.7753 0.7758 1.1139 1.1146 2.0508 2.0510 3.9978 3.9995 4.1882 4.1890 5.6816 5.6820 6.7705 6.7782 6.7832 6.7855 7.7993 7.8079 8.5317 8.5351 8.9372 8.9386 9.8469 9.8476 k = 0.4815 0.3208-0.0000 ( 3268 PWs) bands (ev): -14.8984 -14.8973 -10.1253 -10.1175 -9.9301 -9.9284 -0.6962 -0.6934 0.7779 0.7787 1.1097 1.1107 2.0386 2.0389 3.9971 3.9997 4.1887 4.1900 5.6966 5.6972 6.7721 6.7835 6.7865 6.7899 7.7914 7.8042 8.5372 8.5424 8.9383 8.9404 9.8515 9.8525 k = 0.4753 0.3314-0.0000 ( 3266 PWs) bands (ev): -14.8986 -14.8973 -10.1256 -10.1151 -9.9315 -9.9293 -0.6854 -0.6817 0.7815 0.7826 1.1040 1.1053 2.0219 2.0223 3.9962 3.9996 4.1894 4.1912 5.7174 5.7183 6.7750 6.7900 6.7913 6.7959 7.7816 7.7985 8.5448 8.5518 8.9399 8.9426 9.8580 9.8594 k = 0.4691 0.3421-0.0000 ( 3270 PWs) bands (ev): -14.8989 -14.8972 -10.1255 -10.1124 -9.9332 -9.9305 -0.6714 -0.6669 0.7861 0.7874 1.0968 1.0984 2.0010 2.0015 3.9951 3.9993 4.1903 4.1925 5.7439 5.7450 6.7793 6.7975 6.7978 6.8034 7.7703 7.7912 8.5539 8.5628 8.9418 8.9451 9.8667 9.8686 k = 0.4630 0.3528-0.0000 ( 3282 PWs) bands (ev): -14.8992 -14.8972 -10.1252 -10.1095 -9.9353 -9.9320 -0.6545 -0.6490 0.7915 0.7932 1.0883 1.0902 1.9761 1.9768 3.9937 3.9987 4.1911 4.1939 5.7758 5.7772 6.7850 6.8051 6.8068 6.8123 7.7579 7.7826 8.5640 8.5748 8.9437 8.9476 9.8777 9.8801 k = 0.4568 0.3635-0.0000 ( 3278 PWs) bands (ev): -14.8995 -14.8972 -10.1246 -10.1063 -9.9376 -9.9339 -0.6346 -0.6283 0.7978 0.7997 1.0785 1.0808 1.9477 1.9486 3.9919 3.9976 4.1919 4.1952 5.8130 5.8146 6.7919 6.8140 6.8169 6.8225 7.7447 7.7730 8.5746 8.5874 8.9455 8.9499 9.8912 9.8941 k = 0.4506 0.3742-0.0000 ( 3282 PWs) bands (ev): -14.8998 -14.8973 -10.1237 -10.1029 -9.9402 -9.9361 -0.6119 -0.6048 0.8047 0.8068 1.0677 1.0704 1.9162 1.9172 3.9897 3.9962 4.1924 4.1964 5.8550 5.8569 6.8002 6.8242 6.8281 6.8339 7.7310 7.7626 8.5852 8.6002 8.9468 8.9517 9.9073 9.9108 k = 0.4444 0.3849-0.0000 ( 3290 PWs) bands (ev): -14.9001 -14.8974 -10.1227 -10.0992 -9.9430 -9.9386 -0.5866 -0.5788 0.8122 0.8146 1.0560 1.0591 1.8819 1.8831 3.9871 3.9944 4.1926 4.1972 5.9015 5.9036 6.8097 6.8355 6.8403 6.8465 7.7170 7.7516 8.5954 8.6126 8.9474 8.9526 9.9264 9.9305 k = 0.4383 0.3956-0.0000 ( 3278 PWs) bands (ev): -14.9004 -14.8975 -10.1213 -10.0953 -9.9460 -9.9413 -0.5589 -0.5504 0.8200 0.8227 1.0438 1.0471 1.8453 1.8467 3.9843 3.9922 4.1924 4.1977 5.9520 5.9545 6.8205 6.8479 6.8535 6.8602 7.7027 7.7400 8.6049 8.6244 8.9469 8.9525 9.9486 9.9533 k = 0.4321 0.4063-0.0000 ( 3278 PWs) bands (ev): -14.9007 -14.8976 -10.1198 -10.0912 -9.9492 -9.9443 -0.5291 -0.5199 0.8282 0.8311 1.0311 1.0348 1.8067 1.8083 3.9812 3.9899 4.1915 4.1975 6.0063 6.0091 6.8325 6.8612 6.8675 6.8750 7.6882 7.7277 8.6134 8.6354 8.9452 8.9509 9.9742 9.9795 k = 0.4259 0.4170-0.0000 ( 3278 PWs) bands (ev): -14.9010 -14.8978 -10.1181 -10.0869 -9.9526 -9.9475 -0.4973 -0.4875 0.8365 0.8396 1.0184 1.0225 1.7665 1.7684 3.9781 3.9875 4.1899 4.1966 6.0638 6.0669 6.8457 6.8752 6.8821 6.8907 7.6732 7.7145 8.6208 8.6453 8.9420 8.9477 10.0034 10.0091 k = 0.4198 0.4277-0.0000 ( 3276 PWs) bands (ev): -14.9013 -14.8980 -10.1163 -10.0824 -9.9562 -9.9509 -0.4639 -0.4537 0.8447 0.8481 1.0061 1.0104 1.7250 1.7272 3.9750 3.9852 4.1874 4.1948 6.1240 6.1274 6.8601 6.8899 6.8972 6.9073 7.6575 7.7001 8.6269 8.6542 8.9371 8.9428 10.0362 10.0423 k = 0.4136 0.4384-0.0000 ( 3280 PWs) bands (ev): -14.9015 -14.8982 -10.1143 -10.0779 -9.9599 -9.9545 -0.4294 -0.4187 0.8527 0.8564 0.9944 0.9990 1.6826 1.6850 3.9723 3.9832 4.1841 4.1921 6.1865 6.1902 6.8757 6.9050 6.9127 6.9248 7.6409 7.6842 8.6319 8.6620 8.9304 8.9359 10.0726 10.0791 k = 0.4074 0.4491-0.0000 ( 3286 PWs) bands (ev): -14.9018 -14.8984 -10.1122 -10.0732 -9.9637 -9.9582 -0.3941 -0.3831 0.8603 0.8643 0.9839 0.9888 1.6394 1.6421 3.9700 3.9817 4.1797 4.1884 6.2508 6.2548 6.8923 6.9202 6.9283 6.9431 7.6228 7.6663 8.6358 8.6689 8.9220 8.9273 10.1126 10.1193 k = 0.4012 0.4597-0.0000 ( 3286 PWs) bands (ev): -14.9020 -14.8987 -10.1101 -10.0684 -9.9676 -9.9621 -0.3584 -0.3472 0.8674 0.8717 0.9751 0.9802 1.5957 1.5988 3.9683 3.9809 4.1742 4.1836 6.3164 6.3206 6.9100 6.9354 6.9438 6.9622 7.6028 7.6461 8.6387 8.6750 8.9120 8.9168 10.1560 10.1628 k = 0.3951 0.4704-0.0000 ( 3290 PWs) bands (ev): -14.9023 -14.8990 -10.1079 -10.0635 -9.9716 -9.9660 -0.3231 -0.3118 0.8739 0.8784 0.9686 0.9738 1.5516 1.5552 3.9675 3.9810 4.1676 4.1776 6.3828 6.3873 6.9285 6.9503 6.9589 6.9818 7.5804 7.6231 8.6407 8.6804 8.9007 8.9049 10.2024 10.2090 k = 0.3889 0.4811-0.0000 ( 3290 PWs) bands (ev): -14.9024 -14.8993 -10.1057 -10.0587 -9.9755 -9.9699 -0.2886 -0.2775 0.8798 0.8844 0.9648 0.9701 1.5075 1.5114 3.9678 3.9823 4.1599 4.1705 6.4497 6.4544 6.9476 6.9648 6.9734 7.0019 7.5553 7.5969 8.6421 8.6851 8.8884 8.8919 10.2511 10.2574 k = 0.3827 0.4918-0.0000 ( 3294 PWs) bands (ev): -14.9026 -14.8996 -10.1036 -10.0538 -9.9794 -9.9739 -0.2556 -0.2448 0.8851 0.8896 0.9642 0.9697 1.4634 1.4677 3.9692 3.9849 4.1512 4.1622 6.5165 6.5213 6.9664 6.9791 6.9868 7.0223 7.5272 7.5674 8.6427 8.6893 8.8756 8.8783 10.3015 10.3071 k = 0.3765 0.5025-0.0000 ( 3292 PWs) bands (ev): -14.9027 -14.8999 -10.1015 -10.0490 -9.9833 -9.9777 -0.2248 -0.2146 0.8900 0.8943 0.9672 0.9730 1.4193 1.4240 3.9720 3.9890 4.1414 4.1528 6.5827 6.5877 6.9825 6.9949 6.9988 7.0428 7.4959 7.5344 8.6427 8.6927 8.8630 8.8646 10.3523 10.3571 k = 0.3704 0.5132-0.0000 ( 3288 PWs) bands (ev): -14.9028 -14.9003 -10.0996 -10.0442 -9.9870 -9.9815 -0.1969 -0.1874 0.8947 0.8984 0.9742 0.9805 1.3755 1.3806 3.9761 3.9946 4.1307 4.1423 6.6481 6.6530 6.9938 7.0090 7.0133 7.0628 7.4617 7.4983 8.6419 8.6954 8.8511 8.8518 10.4021 10.4058 k = 0.3642 0.5239-0.0000 ( 3292 PWs) bands (ev): -14.9028 -14.9006 -10.0978 -10.0397 -9.9905 -9.9850 -0.1724 -0.1639 0.8992 0.9021 0.9856 0.9924 1.3321 1.3375 3.9816 4.0018 4.1192 4.1309 6.7121 6.7168 7.0013 7.0169 7.0322 7.0816 7.4252 7.4596 8.6405 8.6970 8.8403 8.8406 10.4491 10.4515 k = 0.3580 0.5346-0.0000 ( 3288 PWs) bands (ev): -14.9027 -14.9009 -10.0962 -10.0354 -9.9936 -9.9884 -0.1518 -0.1446 0.9033 0.9053 1.0019 1.0092 1.2890 1.2948 3.9885 4.0107 4.1072 4.1185 6.7743 6.7784 7.0056 7.0222 7.0496 7.0976 7.3876 7.4193 8.6383 8.6974 8.8310 8.8319 10.4910 10.4921 k = 0.3519 0.5453-0.0000 ( 3296 PWs) bands (ev): -14.9027 -14.9012 -10.0950 -10.0316 -9.9962 -9.9914 -0.1356 -0.1299 0.9069 0.9081 1.0235 1.0312 1.2465 1.2524 3.9963 4.0212 4.0951 4.1055 6.8338 6.8368 7.0067 7.0252 7.0632 7.1082 7.3520 7.3798 8.6358 8.6967 8.8243 8.8254 10.5253 10.5255 k = 0.3457 0.5560-0.0000 ( 3308 PWs) bands (ev): -14.9026 -14.9016 -10.0940 -10.0285 -9.9981 -9.9940 -0.1238 -0.1198 0.9097 0.9102 1.0504 1.0584 1.2048 1.2107 4.0045 4.0333 4.0835 4.0920 6.8887 6.8896 7.0057 7.0274 7.0697 7.1085 7.3232 7.3444 8.6332 8.6954 8.8200 8.8209 10.5496 10.5505 k = 0.3395 0.5667-0.0000 ( 3304 PWs) bands (ev): -14.9024 -14.9019 -10.0934 -10.0265 -9.9987 -9.9962 -0.1164 -0.1144 0.9116 0.9117 1.0818 1.0906 1.1647 1.1698 4.0118 4.0463 4.0738 4.0784 6.9301 6.9320 7.0079 7.0349 7.0652 7.0926 7.3073 7.3184 8.6313 8.6941 8.8179 8.8184 10.5641 10.5650 k = 0.3333 0.5774-0.0000 ( 3300 PWs) bands (ev): -14.9021 -14.9021 -10.0932 -10.0259 -9.9979 -9.9979 -0.1133 -0.1133 0.9122 0.9122 1.1076 1.1210 1.1363 1.1363 4.0150 4.0560 4.0692 4.0692 6.9462 6.9462 7.0194 7.0567 7.0567 7.0616 7.3061 7.3061 8.6305 8.6935 8.8175 8.8175 10.5691 10.5691 k = 0.3333 0.5774-0.0000 ( 3300 PWs) bands (ev): -14.9021 -14.9021 -10.0932 -10.0259 -9.9979 -9.9979 -0.1133 -0.1133 0.9122 0.9122 1.1076 1.1210 1.1363 1.1363 4.0150 4.0560 4.0692 4.0692 6.9462 6.9462 7.0194 7.0567 7.0567 7.0616 7.3061 7.3061 8.6305 8.6935 8.8175 8.8175 10.5691 10.5691 k = 0.3272 0.5667-0.0000 ( 3306 PWs) bands (ev): -14.9024 -14.9018 -10.0934 -10.0264 -9.9991 -9.9959 -0.1163 -0.1142 0.9112 0.9116 1.0809 1.0889 1.1663 1.1708 4.0114 4.0463 4.0723 4.0803 6.9342 6.9383 6.9936 7.0116 7.0879 7.0998 7.3072 7.3158 8.6314 8.6942 8.8178 8.8183 10.5642 10.5660 k = 0.3210 0.5560-0.0000 ( 3308 PWs) bands (ev): -14.9026 -14.9015 -10.0940 -10.0278 -9.9998 -9.9928 -0.1230 -0.1186 0.9076 0.9091 1.0465 1.0523 1.2105 1.2155 4.0021 4.0321 4.0818 4.0967 6.9100 6.9166 6.9450 6.9560 7.1346 7.1460 7.3178 7.3316 8.6342 8.6966 8.8192 8.8201 10.5525 10.5568 k = 0.3148 0.5453-0.0000 ( 3300 PWs) bands (ev): -14.9028 -14.9011 -10.0950 -10.0297 -10.0000 -9.9892 -0.1327 -0.1262 0.8993 0.9032 1.0164 1.0194 1.2582 1.2631 3.9903 4.0177 4.0947 4.1140 6.8774 6.8859 6.8884 6.8954 7.1826 7.1933 7.3340 7.3506 8.6388 8.7005 8.8215 8.8229 10.5361 10.5432 k = 0.3086 0.5346-0.0000 ( 3304 PWs) bands (ev): -14.9030 -14.9006 -10.0963 -10.0317 -9.9996 -9.9853 -0.1451 -0.1364 0.8835 0.8910 0.9933 0.9942 1.3079 1.3127 3.9775 4.0034 4.1089 4.1317 6.8240 6.8315 6.8413 6.8485 7.2300 7.2400 7.3532 7.3710 8.6448 8.7053 8.8251 8.8272 10.5167 10.5270 k = 0.3025 0.5239-0.0000 ( 3300 PWs) bands (ev): -14.9032 -14.9001 -10.0979 -10.0337 -9.9988 -9.9812 -0.1598 -0.1488 0.8591 0.8699 0.9768 0.9814 1.3587 1.3634 3.9645 3.9895 4.1235 4.1491 6.7595 6.7662 6.7973 6.8048 7.2762 7.2856 7.3738 7.3919 8.6517 8.7101 8.8303 8.8336 10.4958 10.5094 k = 0.2963 0.5132-0.0000 ( 3302 PWs) bands (ev): -14.9034 -14.8996 -10.0996 -10.0356 -9.9975 -9.9771 -0.1762 -0.1630 0.8280 0.8408 0.9693 0.9761 1.4098 1.4143 3.9518 3.9760 4.1377 4.1659 6.6935 6.7004 6.7487 6.7561 7.3209 7.3300 7.3951 7.4127 8.6583 8.7138 8.8377 8.8429 10.4744 10.4913 k = 0.2901 0.5025-0.0000 ( 3296 PWs) bands (ev): -14.9035 -14.8990 -10.1015 -10.0374 -9.9959 -9.9729 -0.1941 -0.1786 0.7933 0.8070 0.9675 0.9756 1.4603 1.4647 3.9395 3.9631 4.1509 4.1815 6.6275 6.6350 6.6961 6.7032 7.3639 7.3730 7.4166 7.4330 8.6638 8.7156 8.8480 8.8559 10.4532 10.4734 k = 0.2840 0.4918-0.0000 ( 3288 PWs) bands (ev): -14.9036 -14.8983 -10.1035 -10.0389 -9.9940 -9.9687 -0.2131 -0.1954 0.7568 0.7710 0.9693 0.9781 1.5093 1.5138 3.9278 3.9508 4.1625 4.1953 6.5625 6.5707 6.6403 6.6469 7.4040 7.4142 7.4391 7.4531 8.6675 8.7149 8.8615 8.8726 10.4327 10.4561 k = 0.2778 0.4811-0.0000 ( 3292 PWs) bands (ev): -14.9037 -14.8977 -10.1054 -10.0402 -9.9917 -9.9646 -0.2329 -0.2130 0.7196 0.7341 0.9734 0.9828 1.5563 1.5608 3.9167 3.9391 4.1719 4.2068 6.4992 6.5083 6.5823 6.5882 7.4374 7.4511 7.4661 7.4751 8.6690 8.7119 8.8786 8.8928 10.4132 10.4397 k = 0.2716 0.4704-0.0000 ( 3292 PWs) bands (ev): -14.9037 -14.8970 -10.1072 -10.0412 -9.9893 -9.9605 -0.2533 -0.2312 0.6823 0.6969 0.9792 0.9891 1.6005 1.6051 3.9062 3.9281 4.1784 4.2154 6.4384 6.4485 6.5228 6.5281 7.4607 7.4766 7.5009 7.5059 8.6685 8.7072 8.8988 8.9158 10.3947 10.4242 k = 0.2654 0.4597-0.0000 ( 3292 PWs) bands (ev): -14.9038 -14.8963 -10.1089 -10.0419 -9.9866 -9.9565 -0.2741 -0.2498 0.6452 0.6599 0.9866 0.9970 1.6413 1.6459 3.8964 3.9176 4.1815 4.2204 6.3809 6.3920 6.4630 6.4675 7.4779 7.4928 7.5391 7.5433 8.6664 8.7014 8.9216 8.9410 10.3772 10.4096 k = 0.2593 0.4491-0.0000 ( 3292 PWs) bands (ev): -14.9039 -14.8956 -10.1103 -10.0422 -9.9837 -9.9526 -0.2950 -0.2686 0.6086 0.6232 0.9954 1.0061 1.6781 1.6827 3.8869 3.9075 4.1805 4.2212 6.3274 6.3394 6.4037 6.4074 7.4917 7.5050 7.5781 7.5818 8.6633 8.6950 8.9466 8.9679 10.3608 10.3960 k = 0.2531 0.4384-0.0000 ( 3288 PWs) bands (ev): -14.9039 -14.8949 -10.1115 -10.0422 -9.9807 -9.9488 -0.3160 -0.2874 0.5726 0.5871 1.0055 1.0166 1.7103 1.7149 3.8777 3.8976 4.1749 4.2172 6.2783 6.2912 6.3460 6.3489 7.5026 7.5143 7.6169 7.6202 8.6600 8.6888 8.9731 8.9958 10.3454 10.3831 k = 0.2469 0.4277-0.0000 ( 3288 PWs) bands (ev): -14.9040 -14.8943 -10.1124 -10.0418 -9.9775 -9.9450 -0.3368 -0.3061 0.5374 0.5517 1.0168 1.0281 1.7377 1.7422 3.8686 3.8877 4.1642 4.2078 6.2341 6.2476 6.2908 6.2929 7.5107 7.5207 7.6556 7.6585 8.6570 8.6833 9.0006 9.0245 10.3307 10.3710 k = 0.2407 0.4170-0.0000 ( 3288 PWs) bands (ev): -14.9041 -14.8936 -10.1130 -10.0410 -9.9742 -9.9413 -0.3575 -0.3246 0.5031 0.5172 1.0291 1.0408 1.7598 1.7642 3.8592 3.8775 4.1479 4.1926 6.1951 6.2082 6.2393 6.2413 7.5161 7.5242 7.6940 7.6964 8.6551 8.6789 9.0287 9.0535 10.3166 10.3592 k = 0.2346 0.4063-0.0000 ( 3292 PWs) bands (ev): -14.9042 -14.8930 -10.1132 -10.0399 -9.9708 -9.9377 -0.3778 -0.3429 0.4697 0.4836 1.0426 1.0545 1.7764 1.7804 3.8493 3.8669 4.1257 4.1712 6.1603 6.1704 6.1931 6.1974 7.5186 7.5248 7.7321 7.7342 8.6546 8.6763 9.0571 9.0826 10.3030 10.3478 k = 0.2284 0.3956-0.0000 ( 3298 PWs) bands (ev): -14.9043 -14.8925 -10.1129 -10.0383 -9.9674 -9.9342 -0.3977 -0.3607 0.4375 0.4511 1.0569 1.0690 1.7872 1.7909 3.8387 3.8555 4.0975 4.1434 6.1270 6.1302 6.1558 6.1660 7.5184 7.5226 7.7700 7.7717 8.6562 8.6757 9.0853 9.1116 10.2896 10.3365 k = 0.2222 0.3849-0.0000 ( 3300 PWs) bands (ev): -14.9045 -14.8920 -10.1122 -10.0363 -9.9638 -9.9308 -0.4172 -0.3781 0.4065 0.4197 1.0720 1.0843 1.7923 1.7954 3.8271 3.8430 4.0633 4.1093 6.0900 6.0921 6.1308 6.1449 7.5156 7.5178 7.8078 7.8091 8.6600 8.6775 9.1132 9.1402 10.2762 10.3251 k = 0.2160 0.3742-0.0000 ( 3298 PWs) bands (ev): -14.9047 -14.8916 -10.1111 -10.0339 -9.9602 -9.9274 -0.4361 -0.3950 0.3767 0.3896 1.0877 1.1001 1.7916 1.7940 3.8143 3.8295 4.0233 4.0691 6.0524 6.0579 6.1157 6.1315 7.5104 7.5108 7.8455 7.8464 8.6662 8.6819 9.1405 9.1683 10.2629 10.3134 k = 0.2099 0.3635-0.0000 ( 3286 PWs) bands (ev): -14.9050 -14.8913 -10.1095 -10.0311 -9.9565 -9.9242 -0.4545 -0.4114 0.3483 0.3607 1.1040 1.1164 1.7852 1.7867 3.8001 3.8146 3.9780 4.0232 6.0183 6.0266 6.1078 6.1243 7.5019 7.5034 7.8831 7.8837 8.6752 8.6891 9.1670 9.1955 10.2493 10.3013 k = 0.2037 0.3528-0.0000 ( 3294 PWs) bands (ev): -14.9053 -14.8911 -10.1074 -10.0278 -9.9528 -9.9210 -0.4722 -0.4271 0.3214 0.3333 1.1204 1.1329 1.7732 1.7736 3.7847 3.7984 3.9280 3.9722 5.9877 5.9986 6.1058 6.1225 7.4919 7.4951 7.9207 7.9210 8.6867 8.6991 9.1924 9.2218 10.2354 10.2886 k = 0.1975 0.3421-0.0000 ( 3300 PWs) bands (ev): -14.9057 -14.8910 -10.1048 -10.0241 -9.9490 -9.9180 -0.4892 -0.4422 0.2959 0.3073 1.1369 1.1493 1.7550 1.7558 3.7677 3.7809 3.8740 3.9168 5.9604 5.9739 6.1086 6.1251 7.4816 7.4862 7.9582 7.9582 8.7009 8.7118 9.2165 9.2468 10.2211 10.2751 k = 0.1914 0.3314-0.0000 ( 3294 PWs) bands (ev): -14.9061 -14.8910 -10.1017 -10.0200 -9.9452 -9.9150 -0.5055 -0.4567 0.2721 0.2828 1.1532 1.1654 1.7312 1.7332 3.7492 3.7621 3.8172 3.8582 5.9359 5.9519 6.1151 6.1311 7.4720 7.4778 7.9954 7.9957 8.7174 8.7270 9.2391 9.2704 10.2063 10.2605 k = 0.1852 0.3208-0.0000 ( 3294 PWs) bands (ev): -14.9066 -14.8912 -10.0980 -10.0155 -9.9414 -9.9122 -0.5211 -0.4705 0.2498 0.2599 1.1689 1.1808 1.7023 1.7058 3.7273 3.7418 3.7604 3.7975 5.9138 5.9322 6.1241 6.1392 7.4641 7.4707 8.0326 8.0332 8.7362 8.7447 9.2600 9.2922 10.1908 10.2446 k = 0.1790 0.3101-0.0000 ( 3286 PWs) bands (ev): -14.9072 -14.8914 -10.0939 -10.0106 -9.9375 -9.9094 -0.5359 -0.4835 0.2292 0.2386 1.1837 1.1953 1.6688 1.6738 3.6877 3.7165 3.7193 3.7394 5.8934 5.9142 6.1343 6.1482 7.4590 7.4662 8.0699 8.0706 8.7570 8.7645 9.2788 9.3121 10.1747 10.2269 k = 0.1728 0.2994-0.0000 ( 3287 PWs) bands (ev): -14.9079 -14.8918 -10.0892 -10.0054 -9.9336 -9.9068 -0.5498 -0.4958 0.2104 0.2191 1.1972 1.2084 1.6311 1.6376 3.6295 3.6655 3.6956 3.7059 5.8744 5.8974 6.1442 6.1567 7.4581 7.4653 8.1071 8.1080 8.7795 8.7861 9.2955 9.3297 10.1578 10.2070 k = 0.1667 0.2887-0.0000 ( 3287 PWs) bands (ev): -14.9086 -14.8924 -10.0841 -9.9998 -9.9297 -9.9042 -0.5629 -0.5074 0.1933 0.2012 1.2090 1.2196 1.5894 1.5976 3.5693 3.6039 3.6743 3.6831 5.8561 5.8812 6.1526 6.1632 7.4624 7.4693 8.1441 8.1453 8.8035 8.8094 9.3097 9.3449 10.1399 10.1847 k = 0.1605 0.2780-0.0000 ( 3289 PWs) bands (ev): -14.9094 -14.8931 -10.0785 -9.9938 -9.9258 -9.9018 -0.5751 -0.5182 0.1780 0.1851 1.2187 1.2287 1.5444 1.5542 3.5103 3.5426 3.6532 3.6612 5.8381 5.8653 6.1581 6.1666 7.4728 7.4790 8.1811 8.1825 8.8287 8.8340 9.3215 9.3574 10.1206 10.1601 k = 0.1543 0.2673-0.0000 ( 3299 PWs) bands (ev): -14.9103 -14.8939 -10.0725 -9.9876 -9.9218 -9.8994 -0.5864 -0.5282 0.1646 0.1709 1.2258 1.2350 1.4964 1.5077 3.4536 3.4835 3.6323 3.6396 5.8202 5.8491 6.1599 6.1661 7.4903 7.4954 8.2179 8.2194 8.8549 8.8596 9.3306 9.3672 10.0996 10.1346 k = 0.1481 0.2566-0.0000 ( 3299 PWs) bands (ev): -14.9113 -14.8949 -10.0661 -9.9811 -9.9179 -9.8972 -0.5968 -0.5373 0.1530 0.1584 1.2297 1.2382 1.4459 1.4586 3.4002 3.4275 3.6116 3.6182 5.8018 5.8323 6.1571 6.1608 7.5150 7.5190 8.2543 8.2560 8.8818 8.8860 9.3370 9.3741 10.0764 10.1084 k = 0.1420 0.2459-0.0000 ( 3307 PWs) bands (ev): -14.9123 -14.8960 -10.0592 -9.9744 -9.9140 -9.8951 -0.6061 -0.5457 0.1434 0.1479 1.2299 1.2378 1.3935 1.4072 3.3511 3.3757 3.5913 3.5971 5.7829 5.8148 6.1495 6.1507 7.5472 7.5497 8.2903 8.2921 8.9092 8.9129 9.3408 9.3782 10.0510 10.0811 k = 0.1358 0.2352-0.0000 ( 3311 PWs) bands (ev): -14.9135 -14.8972 -10.0521 -9.9675 -9.9101 -9.8931 -0.6145 -0.5532 0.1356 0.1392 1.2257 1.2334 1.3399 1.3541 3.3069 3.3287 3.5713 3.5764 5.7632 5.7962 6.1359 6.1371 7.5865 7.5876 8.3259 8.3278 8.9369 8.9401 9.3421 9.3795 10.0236 10.0553 k = 0.1296 0.2245-0.0000 ( 3315 PWs) bands (ev): -14.9146 -14.8986 -10.0446 -9.9605 -9.9061 -9.8912 -0.6219 -0.5598 0.1298 0.1325 1.2157 1.2246 1.2866 1.2996 3.2682 3.2871 3.5518 3.5562 5.7425 5.7764 6.1166 6.1201 7.6320 7.6324 8.3607 8.3627 8.9649 8.9674 9.3409 9.3783 9.9944 10.0281 k = 0.1235 0.2138-0.0000 ( 3321 PWs) bands (ev): -14.9158 -14.9001 -10.0369 -9.9534 -9.9023 -9.8894 -0.6282 -0.5656 0.1260 0.1277 1.1949 1.2109 1.2387 1.2445 3.2354 3.2514 3.5328 3.5365 5.7208 5.7554 6.0935 6.0991 7.6824 7.6841 8.3948 8.3969 8.9929 8.9948 9.3375 9.3746 9.9635 10.0003 k = 0.1173 0.2031-0.0000 ( 3317 PWs) bands (ev): -14.9171 -14.9017 -10.0290 -9.9463 -9.8984 -9.8877 -0.6335 -0.5706 0.1241 0.1248 1.1538 1.1839 1.1976 1.2061 3.2088 3.2220 3.5143 3.5174 5.6981 5.7331 6.0673 6.0747 7.7379 7.7408 8.4280 8.4300 9.0208 9.0220 9.3321 9.3688 9.9308 9.9704 k = 0.1111 0.1925-0.0000 ( 3313 PWs) bands (ev): -14.9184 -14.9033 -10.0209 -9.9393 -9.8945 -9.8860 -0.6376 -0.5747 0.1239 0.1242 1.1007 1.1297 1.1730 1.1808 3.1884 3.1988 3.4965 3.4989 5.6743 5.7096 6.0387 6.0476 7.7976 7.8016 8.4600 8.4620 9.0486 9.0489 9.3251 9.3613 9.8964 9.9377 k = 0.1049 0.1818-0.0000 ( 3313 PWs) bands (ev): -14.9197 -14.9051 -10.0127 -9.9324 -9.8907 -9.8844 -0.6407 -0.5780 0.1250 0.1262 1.0449 1.0735 1.1462 1.1541 3.1741 3.1818 3.4792 3.4810 5.6497 5.6849 6.0084 6.0186 7.8608 7.8656 8.4907 8.4928 9.0756 9.0763 9.3166 9.3523 9.8604 9.9023 k = 0.0988 0.1711-0.0000 ( 3317 PWs) bands (ev): -14.9210 -14.9069 -10.0046 -9.9257 -9.8869 -9.8828 -0.6427 -0.5804 0.1280 0.1303 0.9887 1.0176 1.1156 1.1243 3.1656 3.1708 3.4626 3.4639 5.6242 5.6592 5.9772 5.9884 7.9265 7.9320 8.5201 8.5220 9.1019 9.1037 9.3072 9.3422 9.8234 9.8647 k = 0.0926 0.1604-0.0000 ( 3313 PWs) bands (ev): -14.9222 -14.9087 -9.9964 -9.9195 -9.8832 -9.8811 -0.6437 -0.5821 0.1331 0.1363 0.9332 0.9623 1.0814 1.0910 3.1625 3.1654 3.4467 3.4474 5.5981 5.6325 5.9456 5.9575 7.9939 7.9999 8.5478 8.5496 9.1277 9.1308 9.2969 9.3314 9.7857 9.8259 k = 0.0864 0.1497-0.0000 ( 3325 PWs) bands (ev): -14.9235 -14.9106 -9.9884 -9.9138 -9.8795 -9.8792 -0.6435 -0.5830 0.1401 0.1444 0.8789 0.9081 1.0442 1.0548 3.1642 3.1651 3.4314 3.4317 5.5716 5.6052 5.9142 5.9266 8.0623 8.0687 8.5737 8.5753 9.1530 9.1576 9.2863 9.3202 9.7481 9.7869 k = 0.0802 0.1390-0.0000 ( 3317 PWs) bands (ev): -14.9247 -14.9125 -9.9805 -9.9088 -9.8771 -9.8758 -0.6423 -0.5832 0.1492 0.1544 0.8261 0.8554 1.0044 1.0158 3.1692 3.1701 3.4168 3.4169 5.5448 5.5774 5.8835 5.8962 8.1309 8.1375 8.5977 8.5992 9.1775 9.1839 9.2757 9.3092 9.7110 9.7483 k = 0.0741 0.1283-0.0000 ( 3317 PWs) bands (ev): -14.9259 -14.9144 -9.9728 -9.9046 -9.8745 -9.8723 -0.6402 -0.5828 0.1602 0.1665 0.7754 0.8044 0.9625 0.9748 3.1770 3.1795 3.4028 3.4031 5.5181 5.5494 5.8538 5.8665 8.1991 8.2058 8.6196 8.6209 9.2010 9.2095 9.2654 9.2987 9.6751 9.7108 k = 0.0679 0.1176-0.0000 ( 3321 PWs) bands (ev): -14.9270 -14.9163 -9.9653 -9.9014 -9.8716 -9.8688 -0.6371 -0.5819 0.1732 0.1805 0.7270 0.7555 0.9191 0.9320 3.1878 3.1915 3.3896 3.3901 5.4917 5.5216 5.8257 5.8382 8.2663 8.2729 8.6394 8.6404 9.2227 9.2329 9.2572 9.2898 9.6408 9.6752 k = 0.0617 0.1069-0.0000 ( 3325 PWs) bands (ev): -14.9280 -14.9182 -9.9582 -9.8991 -9.8683 -9.8654 -0.6332 -0.5807 0.1883 0.1965 0.6814 0.7090 0.8747 0.8881 3.2010 3.2056 3.3773 3.3780 5.4660 5.4942 5.7993 5.8114 8.3317 8.3382 8.6569 8.6577 9.2398 9.2406 9.2647 9.2854 9.6087 9.6418 k = 0.0556 0.0962-0.0000 ( 3321 PWs) bands (ev): -14.9289 -14.9199 -9.9514 -9.8977 -9.8648 -9.8622 -0.6285 -0.5791 0.2053 0.2145 0.6390 0.6652 0.8298 0.8435 3.2157 3.2210 3.3661 3.3668 5.4414 5.4675 5.7749 5.7864 8.3948 8.4010 8.6722 8.6728 9.2337 9.2465 9.2868 9.2912 9.5792 9.6111 k = 0.0494 0.0855-0.0000 ( 3321 PWs) bands (ev): -14.9297 -14.9216 -9.9450 -9.8971 -9.8613 -9.8592 -0.6232 -0.5774 0.2244 0.2345 0.6000 0.6245 0.7847 0.7987 3.2312 3.2369 3.3559 3.3566 5.4181 5.4421 5.7528 5.7635 8.4548 8.4606 8.6853 8.6856 9.2263 9.2436 9.3067 9.3095 9.5527 9.5835 k = 0.0432 0.0748-0.0000 ( 3313 PWs) bands (ev): -14.9304 -14.9232 -9.9390 -9.8970 -9.8579 -9.8563 -0.6174 -0.5758 0.2454 0.2564 0.5650 0.5872 0.7399 0.7539 3.2469 3.2528 3.3468 3.3475 5.3966 5.4181 5.7330 5.7428 8.5111 8.5162 8.6962 8.6963 9.2197 9.2375 9.3254 9.3312 9.5295 9.5594 k = 0.0370 0.0642-0.0000 ( 3325 PWs) bands (ev): -14.9309 -14.9247 -9.9334 -9.8974 -9.8548 -9.8537 -0.6114 -0.5744 0.2683 0.2803 0.5341 0.5536 0.6957 0.7096 3.2620 3.2678 3.3388 3.3394 5.3772 5.3961 5.7158 5.7244 8.5628 8.5673 8.7050 8.7050 9.2142 9.2310 9.3445 9.3516 9.5098 9.5391 k = 0.0309 0.0535-0.0000 ( 3317 PWs) bands (ev): -14.9313 -14.9261 -9.9282 -9.8983 -9.8521 -9.8514 -0.6052 -0.5734 0.2931 0.3061 0.5079 0.5240 0.6525 0.6661 3.2760 3.2814 3.3322 3.3325 5.3603 5.3765 5.7013 5.7086 8.6090 8.6127 8.7118 8.7121 9.2098 9.2248 9.3629 9.3702 9.4940 9.5229 k = 0.0247 0.0428-0.0000 ( 3333 PWs) bands (ev): -14.9315 -14.9273 -9.9234 -9.8996 -9.8498 -9.8494 -0.5991 -0.5729 0.3197 0.3337 0.4867 0.4987 0.6105 0.6236 3.2881 3.2930 3.3270 3.3270 5.3463 5.3594 5.6894 5.6954 8.6488 8.6517 8.7171 8.7174 9.2067 9.2192 9.3801 9.3862 9.4825 9.5113 k = 0.0185 0.0321-0.0000 ( 3339 PWs) bands (ev): -14.9316 -14.9284 -9.9191 -9.9013 -9.8480 -9.8478 -0.5933 -0.5732 0.3478 0.3630 0.4709 0.4780 0.5701 0.5823 3.2978 3.3019 3.3231 3.3233 5.3354 5.3454 5.6803 5.6849 8.6811 8.6832 8.7211 8.7215 9.2047 9.2144 9.3950 9.3989 9.4761 9.5043 k = 0.0123 0.0214-0.0000 ( 3345 PWs) bands (ev): -14.9315 -14.9294 -9.9152 -9.9033 -9.8467 -9.8466 -0.5880 -0.5744 0.3768 0.3935 0.4611 0.4622 0.5318 0.5426 3.3043 3.3073 3.3213 3.3216 5.3280 5.3347 5.6740 5.6771 8.7049 8.7061 8.7240 8.7245 9.2038 9.2105 9.4061 9.4076 9.4759 9.5007 k = 0.0062 0.0107-0.0000 ( 3349 PWs) bands (ev): -14.9312 -14.9301 -9.9116 -9.9057 -9.8459 -9.8459 -0.5833 -0.5764 0.4049 0.4216 0.4538 0.4592 0.4971 0.5049 3.3076 3.3091 3.3215 3.3215 5.3241 5.3275 5.6705 5.6721 8.7186 8.7189 8.7267 8.7273 9.2040 9.2074 9.4123 9.4125 9.4818 9.4973 k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -14.9308 -14.9308 -9.9085 -9.9085 -9.8456 -9.8456 -0.5794 -0.5794 0.4252 0.4252 0.4696 0.4696 0.4715 0.4715 3.3089 3.3089 3.3219 3.3219 5.3239 5.3239 5.6699 5.6699 8.7221 8.7221 8.7292 8.7292 9.2052 9.2052 9.4140 9.4140 9.4905 9.4905 k = 0.0000 0.0000 0.0000 ( 3357 PWs) bands (ev): -14.9308 -14.9308 -9.9085 -9.9085 -9.8456 -9.8456 -0.5794 -0.5794 0.4252 0.4252 0.4696 0.4696 0.4715 0.4715 3.3089 3.3089 3.3219 3.3219 5.3239 5.3239 5.6699 5.6699 8.7221 8.7221 8.7292 8.7292 9.2052 9.2052 9.4140 9.4140 9.4905 9.4905 k = 0.0000 0.0000 0.0123 ( 3356 PWs) bands (ev): -14.9307 -14.9307 -9.9092 -9.9078 -9.8464 -9.8449 -0.5790 -0.5790 0.4232 0.4273 0.4668 0.4707 0.4721 0.4725 3.3009 3.3133 3.3175 3.3311 5.3156 5.3160 5.6794 5.6797 8.7140 8.7232 8.7291 8.7340 9.1619 9.1621 9.4040 9.4280 9.4755 9.5126 k = 0.0000 0.0000 0.0247 ( 3356 PWs) bands (ev): -14.9304 -14.9304 -9.9099 -9.9073 -9.8472 -9.8442 -0.5777 -0.5776 0.4213 0.4294 0.4643 0.4697 0.4725 0.4757 3.2937 3.3056 3.3266 3.3410 5.2936 5.2942 5.7059 5.7064 8.7052 8.7163 8.7350 8.7377 9.0643 9.0651 9.3977 9.4459 9.4667 9.5355 k = 0.0000 0.0000 0.0370 ( 3344 PWs) bands (ev): -14.9299 -14.9298 -9.9106 -9.9067 -9.8481 -9.8435 -0.5754 -0.5753 0.4195 0.4313 0.4620 0.4686 0.4728 0.4789 3.2873 3.2987 3.3361 3.3512 5.2627 5.2635 5.7443 5.7449 8.6958 8.7087 8.7397 8.7402 8.9468 8.9483 9.3951 9.4616 9.4676 9.5611 k = 0.0000 0.0000 0.0494 ( 3326 PWs) bands (ev): -14.9292 -14.9291 -9.9113 -9.9062 -9.8489 -9.8430 -0.5723 -0.5721 0.4180 0.4331 0.4601 0.4671 0.4731 0.4821 3.2818 3.2929 3.3459 3.3618 5.2274 5.2282 5.7903 5.7910 8.6861 8.7004 8.7411 8.7429 8.8223 8.8244 9.3961 9.4600 9.4932 9.5902 k = 0.0000 0.0000 0.0617 ( 3326 PWs) bands (ev): -14.9283 -14.9283 -9.9120 -9.9058 -9.8498 -9.8425 -0.5683 -0.5681 0.4167 0.4346 0.4585 0.4654 0.4732 0.4854 3.2772 3.2881 3.3558 3.3726 5.1904 5.1913 5.8409 5.8416 8.6763 8.6916 8.6952 8.6957 8.7429 8.7448 9.4006 9.4619 9.5223 9.6229 k = 0.0000 0.0000 0.0741 ( 3320 PWs) bands (ev): -14.9272 -14.9272 -9.9127 -9.9055 -9.8506 -9.8421 -0.5634 -0.5632 0.4157 0.4358 0.4572 0.4634 0.4734 0.4886 3.2738 3.2845 3.3658 3.3834 5.1534 5.1544 5.8943 5.8950 8.5677 8.5690 8.6665 8.6826 8.7410 8.7453 9.4083 9.4674 9.5549 9.6588 k = 0.0000 0.0000 0.0864 ( 3320 PWs) bands (ev): -14.9260 -14.9260 -9.9134 -9.9053 -9.8514 -9.8418 -0.5578 -0.5575 0.4150 0.4365 0.4564 0.4611 0.4735 0.4918 3.2714 3.2820 3.3756 3.3941 5.1177 5.1187 5.9492 5.9499 8.4408 8.4423 8.6569 8.6734 8.7387 8.7445 9.4194 9.4764 9.5906 9.6977 k = 0.0000 0.0000 0.0988 ( 3326 PWs) bands (ev): -14.9247 -14.9247 -9.9140 -9.9051 -9.8521 -9.8416 -0.5515 -0.5512 0.4147 0.4366 0.4559 0.4584 0.4736 0.4948 3.2701 3.2808 3.3851 3.4045 5.0840 5.0850 6.0048 6.0054 8.3155 8.3169 8.6477 8.6642 8.7354 8.7424 9.4336 9.4889 9.6291 9.7392 k = 0.0000 0.0000 0.1111 ( 3332 PWs) bands (ev): -14.9233 -14.9232 -9.9146 -9.9050 -9.8528 -9.8416 -0.5445 -0.5441 0.4146 0.4362 0.4554 0.4558 0.4738 0.4976 3.2700 3.2808 3.3942 3.4144 5.0526 5.0536 6.0604 6.0609 8.1923 8.1936 8.6389 8.6552 8.7311 8.7391 9.4509 9.5048 9.6700 9.7829 k = 0.0000 0.0000 0.1235 ( 3332 PWs) bands (ev): -14.9217 -14.9217 -9.9152 -9.9050 -9.8535 -9.8416 -0.5369 -0.5365 0.4149 0.4350 0.4520 0.4561 0.4740 0.5002 3.2711 3.2821 3.4028 3.4238 5.0240 5.0250 6.1154 6.1158 8.0717 8.0729 8.6307 8.6464 8.7260 8.7348 9.4714 9.5240 9.7130 9.8285 k = 0.0000 0.0000 0.1358 ( 3332 PWs) bands (ev): -14.9201 -14.9201 -9.9157 -9.9051 -9.8540 -9.8417 -0.5287 -0.5284 0.4155 0.4333 0.4483 0.4568 0.4742 0.5025 3.2733 3.2846 3.4107 3.4324 4.9984 4.9994 6.1694 6.1697 7.9544 7.9554 8.6230 8.6380 8.7201 8.7295 9.4949 9.5466 9.7575 9.8754 k = 0.0000 0.0000 0.1482 ( 3332 PWs) bands (ev): -14.9184 -14.9184 -9.9161 -9.9053 -9.8545 -9.8419 -0.5202 -0.5198 0.4164 0.4309 0.4442 0.4578 0.4744 0.5045 3.2766 3.2883 3.4177 3.4402 4.9758 4.9768 6.2221 6.2222 7.8407 7.8416 8.6160 8.6300 8.7136 8.7233 9.5215 9.5724 9.8033 9.9233 k = 0.0000 0.0000 0.1605 ( 3338 PWs) bands (ev): -14.9168 -14.9167 -9.9164 -9.9056 -9.8549 -9.8422 -0.5113 -0.5109 0.4175 0.4280 0.4399 0.4593 0.4744 0.5062 3.2810 3.2932 3.4238 3.4469 4.9564 4.9573 6.2729 6.2729 7.7312 7.7319 8.6097 8.6226 8.7064 8.7164 9.5511 9.6015 9.8497 9.9716 k = 0.0000 0.0000 0.1729 ( 3338 PWs) bands (ev): -14.9151 -14.9151 -9.9167 -9.9059 -9.8553 -9.8426 -0.5022 -0.5018 0.4188 0.4245 0.4355 0.4610 0.4743 0.5075 3.2865 3.2992 3.4289 3.4526 4.9400 4.9410 6.3214 6.3216 7.6264 7.6268 8.6042 8.6157 8.6987 8.7088 9.5839 9.6337 9.8963 10.0198 k = 0.0000 0.0000 0.1852 ( 3320 PWs) bands (ev): -14.9134 -14.9134 -9.9169 -9.9063 -9.8555 -9.8431 -0.4930 -0.4926 0.4198 0.4207 0.4315 0.4631 0.4741 0.5085 3.2929 3.3063 3.4329 3.4570 4.9267 4.9276 6.3674 6.3678 7.5267 7.5269 8.5994 8.6096 8.6907 8.7008 9.6197 9.6692 9.9427 10.0673 k = 0.0000 0.0000 0.1976 ( 3320 PWs) bands (ev): -14.9118 -14.9118 -9.9170 -9.9068 -9.8556 -9.8437 -0.4839 -0.4835 0.4166 0.4193 0.4290 0.4654 0.4736 0.5091 3.3002 3.3143 3.4357 3.4601 4.9163 4.9172 6.4107 6.4113 7.4327 7.4327 8.5955 8.6043 8.6823 8.6923 9.6585 9.7078 9.9883 10.1135 k = 0.0000 0.0000 0.2099 ( 3290 PWs) bands (ev): -14.9102 -14.9102 -9.9170 -9.9074 -9.8556 -9.8443 -0.4749 -0.4745 0.4123 0.4163 0.4292 0.4680 0.4728 0.5093 3.3083 3.3232 3.4372 3.4619 4.9085 4.9093 6.4510 6.4517 7.3447 7.3450 8.5925 8.5998 8.6738 8.6835 9.7003 9.7494 10.0326 10.1577 k = 0.0000 0.0000 0.2223 ( 3290 PWs) bands (ev): -14.9088 -14.9088 -9.9169 -9.9080 -9.8555 -9.8450 -0.4663 -0.4659 0.4079 0.4119 0.4310 0.4708 0.4718 0.5092 3.3172 3.3328 3.4374 3.4623 4.9030 4.9038 6.4879 6.4889 7.2634 7.2640 8.5904 8.5963 8.6651 8.6745 9.7450 9.7939 10.0752 10.1992 k = 0.0000 0.0000 0.2346 ( 3296 PWs) bands (ev): -14.9075 -14.9074 -9.9167 -9.9086 -9.8553 -9.8458 -0.4582 -0.4579 0.4036 0.4072 0.4335 0.4706 0.4738 0.5086 3.3266 3.3430 3.4363 3.4613 4.8996 4.9003 6.5214 6.5226 7.1896 7.1904 8.5892 8.5938 8.6564 8.6654 9.7926 9.8413 10.1154 10.2372 k = 0.0000 0.0000 0.2470 ( 3296 PWs) bands (ev): -14.9063 -14.9062 -9.9165 -9.9093 -9.8550 -9.8466 -0.4508 -0.4505 0.3995 0.4026 0.4363 0.4690 0.4768 0.5077 3.3364 3.3537 3.4340 3.4588 4.8978 4.8984 6.5512 6.5525 7.1236 7.1247 8.5891 8.5923 8.6479 8.6564 9.8427 9.8914 10.1526 10.2705 k = 0.0000 0.0000 0.2593 ( 3284 PWs) bands (ev): -14.9052 -14.9052 -9.9162 -9.9100 -9.8546 -9.8474 -0.4442 -0.4439 0.3958 0.3983 0.4393 0.4672 0.4800 0.5064 3.3465 3.3647 3.4303 3.4550 4.8972 4.8978 6.5771 6.5785 7.0662 7.0674 8.5900 8.5918 8.6396 8.6475 9.8953 9.9439 10.1858 10.2974 k = 0.0000 0.0000 0.2717 ( 3290 PWs) bands (ev): -14.9043 -14.9043 -9.9158 -9.9107 -9.8541 -9.8482 -0.4386 -0.4383 0.3926 0.3946 0.4424 0.4651 0.4832 0.5047 3.3568 3.3758 3.4255 3.4499 4.8975 4.8980 6.5990 6.6004 7.0180 7.0193 8.5919 8.5924 8.6316 8.6388 9.9499 9.9985 10.2134 10.3150 k = 0.0000 0.0000 0.2840 ( 3284 PWs) bands (ev): -14.9036 -14.9036 -9.9153 -9.9114 -9.8536 -9.8491 -0.4340 -0.4338 0.3900 0.3915 0.4455 0.4628 0.4864 0.5028 3.3670 3.3869 3.4196 3.4436 4.8982 4.8986 6.6166 6.6180 6.9795 6.9807 8.5941 8.5948 8.6241 8.6306 10.0061 10.0548 10.2316 10.3189 k = 0.0000 0.0000 0.2964 ( 3284 PWs) bands (ev): -14.9031 -14.9031 -9.9147 -9.9122 -9.8530 -9.8499 -0.4307 -0.4306 0.3881 0.3891 0.4486 0.4603 0.4895 0.5006 3.3771 3.3979 3.4126 3.4361 4.8991 4.8993 6.6297 6.6308 6.9515 6.9525 8.5969 8.5987 8.6171 8.6228 10.0629 10.1120 10.2335 10.3040 k = 0.0000 0.0000 0.3087 ( 3284 PWs) bands (ev): -14.9028 -14.9028 -9.9142 -9.9129 -9.8523 -9.8507 -0.4286 -0.4286 0.3870 0.3875 0.4517 0.4576 0.4925 0.4981 3.3869 3.4048 3.4084 3.4277 4.8997 4.8998 6.6379 6.6385 6.9345 6.9350 8.6006 8.6035 8.6108 8.6156 10.1188 10.1687 10.2119 10.2701 k = 0.0000 0.0000 0.3211 ( 3302 PWs) bands (ev): -14.9027 -14.9027 -9.9135 -9.9135 -9.8515 -9.8515 -0.4279 -0.4279 0.3868 0.3868 0.4547 0.4547 0.4954 0.4954 3.3961 3.3961 3.4184 3.4184 4.8999 4.8999 6.6409 6.6409 6.9289 6.9289 8.6053 8.6053 8.6092 8.6092 10.1706 10.1706 10.2228 10.2228 k = 0.0000 0.0000 0.3211 ( 3302 PWs) bands (ev): -14.9027 -14.9027 -9.9135 -9.9135 -9.8515 -9.8515 -0.4279 -0.4279 0.3868 0.3868 0.4547 0.4547 0.4954 0.4954 3.3961 3.3961 3.4184 3.4184 4.8999 4.8999 6.6409 6.6409 6.9289 6.9289 8.6053 8.6053 8.6092 8.6092 10.1706 10.1706 10.2228 10.2228 k = 0.0106 0.0061 0.3211 ( 3290 PWs) bands (ev): -14.9033 -14.9022 -9.9167 -9.9106 -9.8517 -9.8517 -0.4334 -0.4243 0.3780 0.3838 0.4603 0.4605 0.4991 0.4994 3.3959 3.3960 3.4182 3.4184 4.9026 4.9027 6.6431 6.6431 6.9280 6.9309 8.6035 8.6036 8.6079 8.6082 10.1682 10.1683 10.2190 10.2225 k = 0.0213 0.0123 0.3211 ( 3288 PWs) bands (ev): -14.9038 -14.9016 -9.9202 -9.9079 -9.8523 -9.8522 -0.4404 -0.4225 0.3626 0.3714 0.4719 0.4761 0.5096 0.5116 3.3941 3.3954 3.4178 3.4191 4.9106 4.9107 6.6495 6.6497 6.9280 6.9338 8.5963 8.5971 8.6057 8.6068 10.1603 10.1610 10.2117 10.2184 k = 0.0319 0.0184 0.3211 ( 3290 PWs) bands (ev): -14.9044 -14.9010 -9.9238 -9.9054 -9.8532 -9.8530 -0.4489 -0.4225 0.3450 0.3551 0.4864 0.4968 0.5257 0.5305 3.3897 3.3933 3.4182 3.4220 4.9239 4.9240 6.6602 6.6605 6.9290 6.9375 8.5837 8.5851 8.6033 8.6051 10.1453 10.1474 10.2027 10.2121 k = 0.0426 0.0246 0.3211 ( 3286 PWs) bands (ev): -14.9049 -14.9004 -9.9278 -9.9031 -9.8546 -9.8540 -0.4585 -0.4242 0.3269 0.3374 0.5042 0.5208 0.5465 0.5539 3.3823 3.3885 3.4208 3.4274 4.9423 4.9425 6.6751 6.6755 6.9310 6.9421 8.5661 8.5680 8.6004 8.6028 10.1216 10.1257 10.1941 10.2050 k = 0.0532 0.0307 0.3211 ( 3284 PWs) bands (ev): -14.9054 -14.8999 -9.9319 -9.9011 -9.8564 -9.8553 -0.4689 -0.4275 0.3090 0.3195 0.5257 0.5475 0.5710 0.5806 3.3723 3.3808 3.4259 3.4350 4.9657 4.9660 6.6942 6.6947 6.9339 6.9473 8.5436 8.5459 8.5967 8.5998 10.0893 10.0957 10.1866 10.1980 k = 0.0638 0.0369 0.3211 ( 3288 PWs) bands (ev): -14.9059 -14.8993 -9.9364 -9.8994 -9.8586 -9.8567 -0.4798 -0.4320 0.2916 0.3018 0.5509 0.5766 0.5985 0.6100 3.3602 3.3707 3.4333 3.4445 4.9940 4.9944 6.7172 6.7179 6.9376 6.9532 8.5164 8.5192 8.5923 8.5959 10.0492 10.0576 10.1799 10.1908 k = 0.0745 0.0430 0.3211 ( 3288 PWs) bands (ev): -14.9064 -14.8988 -9.9410 -9.8978 -9.8613 -9.8583 -0.4910 -0.4376 0.2748 0.2847 0.5796 0.6076 0.6290 0.6419 3.3465 3.3586 3.4426 3.4558 5.0269 5.0273 6.7439 6.7449 6.9421 6.9596 8.4846 8.4878 8.5871 8.5912 10.0022 10.0124 10.1738 10.1832 k = 0.0851 0.0491 0.3211 ( 3290 PWs) bands (ev): -14.9069 -14.8983 -9.9460 -9.8965 -9.8645 -9.8601 -0.5023 -0.4440 0.2588 0.2682 0.6111 0.6399 0.6623 0.6764 3.3315 3.3451 3.4536 3.4686 5.0641 5.0646 6.7739 6.7754 6.9476 6.9666 8.4484 8.4521 8.5811 8.5856 9.9491 9.9608 10.1681 10.1749 k = 0.0957 0.0553 0.3211 ( 3302 PWs) bands (ev): -14.9073 -14.8978 -9.9511 -9.8954 -9.8681 -9.8620 -0.5133 -0.4510 0.2438 0.2526 0.6449 0.6730 0.6984 0.7138 3.3156 3.3305 3.4662 3.4828 5.1053 5.1059 6.8067 6.8088 6.9543 6.9742 8.4081 8.4122 8.5741 8.5790 9.8908 9.9036 10.1620 10.1660 k = 0.1064 0.0614 0.3211 ( 3300 PWs) bands (ev): -14.9077 -14.8973 -9.9565 -9.8945 -9.8723 -9.8639 -0.5241 -0.4583 0.2299 0.2380 0.6803 0.7066 0.7370 0.7542 3.2993 3.3153 3.4803 3.4983 5.1503 5.1510 6.8409 6.8441 6.9633 6.9831 8.3639 8.3684 8.5663 8.5715 9.8279 9.8417 10.1518 10.1593 k = 0.1170 0.0676 0.3211 ( 3304 PWs) bands (ev): -14.9081 -14.8968 -9.9622 -9.8938 -9.8769 -9.8659 -0.5344 -0.4659 0.2173 0.2247 0.7165 0.7408 0.7780 0.7973 3.2829 3.2998 3.4957 3.5151 5.1988 5.1995 6.8739 6.8793 6.9766 6.9948 8.3161 8.3211 8.5575 8.5630 9.7613 9.7757 10.1372 10.1537 k = 0.1277 0.0737 0.3211 ( 3304 PWs) bands (ev): -14.9085 -14.8964 -9.9681 -9.8934 -9.8820 -9.8680 -0.5442 -0.4735 0.2060 0.2129 0.7530 0.7756 0.8212 0.8429 3.2668 3.2845 3.5123 3.5329 5.2503 5.2511 6.9010 6.9107 6.9985 7.0123 8.2652 8.2706 8.5478 8.5534 9.6915 9.7064 10.1187 10.1465 k = 0.1383 0.0798 0.3211 ( 3300 PWs) bands (ev): -14.9088 -14.8960 -9.9741 -9.8932 -9.8875 -9.8700 -0.5534 -0.4812 0.1962 0.2027 0.7893 0.8107 0.8665 0.8905 3.2515 3.2699 3.5301 3.5518 5.3046 5.3054 6.9185 6.9335 7.0318 7.0401 8.2115 8.2174 8.5372 8.5428 9.6192 9.6345 10.0963 10.1348 k = 0.1489 0.0860 0.3211 ( 3304 PWs) bands (ev): -14.9092 -14.8956 -9.9804 -9.8938 -9.8928 -9.8721 -0.5622 -0.4889 0.1882 0.1945 0.8253 0.8460 0.9137 0.9397 3.2376 3.2565 3.5488 3.5715 5.3611 5.3621 6.9278 6.9463 7.0745 7.0790 8.1558 8.1620 8.5256 8.5311 9.5451 9.5605 10.0707 10.1158 k = 0.1596 0.0921 0.3211 ( 3312 PWs) bands (ev): -14.9095 -14.8953 -9.9869 -9.9000 -9.8932 -9.8741 -0.5704 -0.4966 0.1821 0.1884 0.8608 0.8811 0.9624 0.9901 3.2254 3.2447 3.5684 3.5920 5.4197 5.4206 6.9317 6.9518 7.1225 7.1255 8.0987 8.1053 8.5132 8.5184 9.4696 9.4851 10.0429 10.0904 k = 0.1702 0.0983 0.3211 ( 3312 PWs) bands (ev): -14.9098 -14.8950 -9.9936 -9.9068 -9.8935 -9.8762 -0.5783 -0.5043 0.1781 0.1846 0.8955 0.9157 1.0124 1.0414 3.2155 3.2351 3.5888 3.6130 5.4797 5.4807 6.9318 6.9522 7.1732 7.1763 8.0412 8.0480 8.4999 8.5047 9.3933 9.4088 10.0140 10.0615 k = 0.1809 0.1044 0.3211 ( 3316 PWs) bands (ev): -14.9100 -14.8948 -10.0004 -9.9141 -9.8940 -9.8782 -0.5857 -0.5121 0.1764 0.1834 0.9292 0.9496 1.0631 1.0931 3.2085 3.2283 3.6097 3.6345 5.5408 5.5418 6.9288 6.9486 7.2247 7.2287 7.9846 7.9915 8.4858 8.4900 9.3167 9.3322 9.9851 10.0317 k = 0.1915 0.1106 0.3211 ( 3318 PWs) bands (ev): -14.9103 -14.8946 -10.0074 -9.9217 -9.8946 -9.8801 -0.5929 -0.5200 0.1772 0.1849 0.9617 0.9822 1.1145 1.1451 3.2048 3.2246 3.6311 3.6564 5.6024 5.6035 6.9227 6.9413 7.2754 7.2804 7.9307 7.9374 8.4709 8.4744 9.2403 9.2557 9.9570 10.0024 k = 0.2021 0.1167 0.3211 ( 3310 PWs) bands (ev): -14.9105 -14.8944 -10.0144 -9.9297 -9.8954 -9.8820 -0.5999 -0.5281 0.1807 0.1892 0.9927 1.0133 1.1661 1.1970 3.2049 3.2247 3.6527 3.6783 5.6641 5.6653 6.9132 6.9302 7.3227 7.3292 7.8819 7.8879 8.4553 8.4580 9.1646 9.1797 9.9306 9.9748 k = 0.2128 0.1228 0.3211 ( 3304 PWs) bands (ev): -14.9106 -14.8943 -10.0216 -9.9380 -9.8962 -9.8839 -0.6067 -0.5363 0.1870 0.1963 1.0218 1.0424 1.2176 1.2486 3.2092 3.2290 3.6744 3.7003 5.7254 5.7267 6.8999 6.9149 7.3634 7.3720 7.8416 7.8466 8.4389 8.4409 9.0899 9.1048 9.9067 9.9496 k = 0.2234 0.1290 0.3211 ( 3308 PWs) bands (ev): -14.9108 -14.8943 -10.0288 -9.9465 -9.8972 -9.8857 -0.6135 -0.5448 0.1962 0.2064 1.0488 1.0693 1.2689 1.2996 3.2182 3.2378 3.6961 3.7220 5.7857 5.7871 6.8822 6.8949 7.3932 7.4050 7.8141 7.8181 8.4215 8.4234 9.0168 9.0315 9.8858 9.9276 k = 0.2340 0.1351 0.3211 ( 3310 PWs) bands (ev): -14.9109 -14.8943 -10.0360 -9.9554 -9.8982 -9.8875 -0.6203 -0.5536 0.2084 0.2195 1.0734 1.0936 1.3197 1.3499 3.2321 3.2516 3.7175 3.7435 5.8445 5.8462 6.8595 6.8696 7.4083 7.4242 7.8025 7.8075 8.4027 8.4058 8.9457 8.9602 9.8688 9.9093 k = 0.2447 0.1413 0.3211 ( 3302 PWs) bands (ev): -14.9110 -14.8943 -10.0432 -9.9644 -9.8993 -9.8893 -0.6271 -0.5626 0.2235 0.2355 1.0953 1.1151 1.3698 1.3991 3.2512 3.2706 3.7384 3.7644 5.9012 5.9032 6.8312 6.8387 7.4084 7.4282 7.8082 7.8159 8.3827 8.3878 8.8773 8.8914 9.8561 9.8954 k = 0.2553 0.1474 0.3211 ( 3302 PWs) bands (ev): -14.9111 -14.8944 -10.0504 -9.9735 -9.9005 -9.8910 -0.6340 -0.5717 0.2416 0.2543 1.1143 1.1336 1.4190 1.4473 3.2755 3.2949 3.7588 3.7847 5.9552 5.9577 6.7968 6.8018 7.3974 7.4203 7.8288 7.8388 8.3617 8.3692 8.8120 8.8259 9.8482 9.8862 k = 0.2660 0.1536 0.3211 ( 3302 PWs) bands (ev): -14.9112 -14.8945 -10.0576 -9.9828 -9.9017 -9.8927 -0.6408 -0.5811 0.2626 0.2759 1.1303 1.1491 1.4671 1.4942 3.3051 3.3244 3.7784 3.8042 6.0061 6.0091 6.7561 6.7593 7.3809 7.4058 7.8586 7.8703 8.3393 8.3496 8.7507 8.7645 9.8456 9.8822 k = 0.2766 0.1597 0.3211 ( 3304 PWs) bands (ev): -14.9112 -14.8947 -10.0646 -9.9922 -9.9029 -9.8944 -0.6477 -0.5905 0.2862 0.3001 1.1433 1.1616 1.5139 1.5396 3.3398 3.3592 3.7970 3.8227 6.0533 6.0569 6.7091 6.7119 7.3631 7.3893 7.8924 7.9055 8.3152 8.3286 8.6944 8.7080 9.8485 9.8835 k = 0.2872 0.1658 0.3211 ( 3302 PWs) bands (ev): -14.9112 -14.8949 -10.0715 -10.0016 -9.9040 -9.8960 -0.6546 -0.6001 0.3123 0.3267 1.1533 1.1711 1.5592 1.5836 3.3793 3.3989 3.8146 3.8402 6.0963 6.1006 6.6566 6.6604 7.3468 7.3736 7.9264 7.9407 8.2893 8.3057 8.6442 8.6575 9.8570 9.8903 k = 0.2979 0.1720 0.3211 ( 3306 PWs) bands (ev): -14.9111 -14.8952 -10.0783 -10.0110 -9.9052 -9.8977 -0.6614 -0.6095 0.3407 0.3555 1.1606 1.1779 1.6030 1.6259 3.4232 3.4432 3.8309 3.8566 6.1348 6.1398 6.6002 6.6052 7.3329 7.3599 7.9580 7.9737 8.2612 8.2803 8.6013 8.6140 9.8711 9.9025 k = 0.3085 0.1781 0.3211 ( 3302 PWs) bands (ev): -14.9111 -14.8955 -10.0849 -10.0204 -9.9063 -9.8993 -0.6680 -0.6190 0.3712 0.3862 1.1655 1.1822 1.6448 1.6664 3.4710 3.4916 3.8459 3.8719 6.1684 6.1740 6.5415 6.5474 7.3216 7.3485 7.9851 8.0025 8.2313 8.2523 8.5668 8.5783 9.8903 9.9197 k = 0.3191 0.1843 0.3211 ( 3306 PWs) bands (ev): -14.9110 -14.8958 -10.0912 -10.0297 -9.9075 -9.9008 -0.6745 -0.6282 0.4033 0.4186 1.1681 1.1844 1.6847 1.7051 3.5219 3.5435 3.8595 3.8861 6.1966 6.2027 6.4820 6.4885 7.3126 7.3392 8.0060 8.0255 8.2006 8.2221 8.5414 8.5511 9.9143 9.9415 k = 0.3298 0.1904 0.3211 ( 3302 PWs) bands (ev): -14.9109 -14.8962 -10.0973 -10.0388 -9.9085 -9.9023 -0.6808 -0.6373 0.4368 0.4522 1.1689 1.1848 1.7224 1.7416 3.5751 3.5982 3.8719 3.8994 6.2184 6.2247 6.4240 6.4304 7.3054 7.3314 8.0184 8.0405 8.1717 8.1916 8.5250 8.5322 9.9422 9.9673 k = 0.3404 0.1965 0.3211 ( 3302 PWs) bands (ev): -14.9107 -14.8967 -10.1030 -10.0477 -9.9096 -9.9038 -0.6869 -0.6461 0.4713 0.4866 1.1683 1.1839 1.7578 1.7760 3.6296 3.6547 3.8832 3.9122 6.2315 6.2369 6.3716 6.3767 7.2993 7.3247 8.0194 8.0443 8.1487 8.1644 8.5169 8.5214 9.9731 9.9961 k = 0.3511 0.2027 0.3211 ( 3302 PWs) bands (ev): -14.9105 -14.8971 -10.1085 -10.0564 -9.9106 -9.9052 -0.6926 -0.6546 0.5062 0.5215 1.1668 1.1820 1.7907 1.8080 3.6839 3.7118 3.8942 3.9253 6.2272 6.2315 6.3336 6.3371 7.2938 7.3185 8.0067 8.0337 8.1350 8.1453 8.5157 8.5182 10.0061 10.0273 k = 0.3617 0.2088 0.3211 ( 3302 PWs) bands (ev): -14.9103 -14.8976 -10.1136 -10.0649 -9.9115 -9.9066 -0.6980 -0.6627 0.5413 0.5564 1.1648 1.1796 1.8210 1.8375 3.7356 3.7671 3.9063 3.9404 6.1950 6.2024 6.3166 6.3237 7.2884 7.3122 7.9824 8.0103 8.1276 8.1360 8.5194 8.5225 10.0402 10.0598 k = 0.3723 0.2150 0.3211 ( 3302 PWs) bands (ev): -14.9101 -14.8981 -10.1183 -10.0731 -9.9124 -9.9079 -0.7029 -0.6704 0.5758 0.5907 1.1627 1.1772 1.8486 1.8643 3.7816 3.8158 3.9238 3.9599 6.1480 6.1570 6.3146 6.3239 7.2826 7.3054 7.9522 7.9799 8.1227 8.1320 8.5277 8.5325 10.0743 10.0929 k = 0.3830 0.2211 0.3211 ( 3298 PWs) bands (ev): -14.9098 -14.8986 -10.1226 -10.0809 -9.9132 -9.9091 -0.7075 -0.6777 0.6094 0.6239 1.1610 1.1750 1.8735 1.8885 3.8178 3.8497 3.9541 3.9873 6.0978 6.1073 6.3169 6.3270 7.2763 7.2979 7.9202 7.9471 8.1186 8.1290 8.5400 8.5462 10.1077 10.1256 k = 0.3936 0.2273 0.3211 ( 3296 PWs) bands (ev): -14.9095 -14.8992 -10.1264 -10.0883 -9.9139 -9.9102 -0.7116 -0.6845 0.6415 0.6555 1.1601 1.1735 1.8955 1.9098 3.8422 3.8668 3.9988 4.0241 6.0484 6.0579 6.3194 6.3297 7.2692 7.2895 7.8887 7.9144 8.1145 8.1253 8.5553 8.5625 10.1397 10.1572 k = 0.4043 0.2334 0.3211 ( 3296 PWs) bands (ev): -14.9092 -14.8997 -10.1298 -10.0953 -9.9146 -9.9113 -0.7152 -0.6909 0.6714 0.6848 1.1602 1.1730 1.9149 1.9283 3.8564 3.8740 4.0503 4.0681 6.0014 6.0106 6.3211 6.3314 7.2615 7.2804 7.8590 7.8831 8.1103 8.1209 8.5727 8.5804 10.1698 10.1870 k = 0.4149 0.2395 0.3211 ( 3296 PWs) bands (ev): -14.9088 -14.9003 -10.1326 -10.1019 -9.9152 -9.9123 -0.7184 -0.6968 0.6988 0.7113 1.1617 1.1736 1.9315 1.9440 3.8638 3.8763 4.1029 4.1152 5.9577 5.9664 6.3221 6.3320 7.2533 7.2706 7.8319 7.8542 8.1058 8.1159 8.5910 8.5989 10.1975 10.2142 k = 0.4255 0.2457 0.3211 ( 3292 PWs) bands (ev): -14.9084 -14.9009 -10.1350 -10.1080 -9.9157 -9.9132 -0.7210 -0.7021 0.7232 0.7346 1.1646 1.1755 1.9456 1.9570 3.8670 3.8762 4.1537 4.1623 5.9176 5.9257 6.3224 6.3317 7.2449 7.2604 7.8077 7.8279 8.1014 8.1106 8.6096 8.6172 10.2226 10.2386 k = 0.4362 0.2518 0.3211 ( 3300 PWs) bands (ev): -14.9080 -14.9015 -10.1368 -10.1136 -9.9161 -9.9140 -0.7232 -0.7070 0.7443 0.7545 1.1687 1.1784 1.9572 1.9675 3.8678 3.8747 4.2009 4.2071 5.8818 5.8891 6.3222 6.3307 7.2367 7.2502 7.7867 7.8046 8.0971 8.1053 8.6275 8.6345 10.2449 10.2598 k = 0.4468 0.2580 0.3211 ( 3302 PWs) bands (ev): -14.9076 -14.9021 -10.1381 -10.1187 -9.9164 -9.9147 -0.7248 -0.7113 0.7619 0.7707 1.1737 1.1821 1.9666 1.9755 3.8672 3.8725 4.2433 4.2477 5.8505 5.8569 6.3218 6.3292 7.2289 7.2404 7.7692 7.7845 8.0933 8.1003 8.6440 8.6502 10.2642 10.2775 k = 0.4574 0.2641 0.3211 ( 3306 PWs) bands (ev): -14.9071 -14.9027 -10.1388 -10.1232 -9.9167 -9.9153 -0.7258 -0.7150 0.7762 0.7834 1.1792 1.1861 1.9741 1.9814 3.8660 3.8700 4.2798 4.2830 5.8242 5.8296 6.3214 6.3276 7.2222 7.2315 7.7552 7.7677 8.0900 8.0957 8.6585 8.6637 10.2805 10.2917 k = 0.4681 0.2702 0.3211 ( 3310 PWs) bands (ev): -14.9066 -14.9033 -10.1389 -10.1272 -9.9168 -9.9158 -0.7264 -0.7183 0.7872 0.7927 1.1846 1.1898 1.9798 1.9855 3.8647 3.8676 4.3094 4.3116 5.8034 5.8075 6.3211 6.3259 7.2167 7.2237 7.7446 7.7541 8.0875 8.0918 8.6705 8.6746 10.2935 10.3023 k = 0.4787 0.2764 0.3211 ( 3318 PWs) bands (ev): -14.9061 -14.9039 -10.1384 -10.1306 -9.9169 -9.9162 -0.7264 -0.7210 0.7952 0.7989 1.1893 1.1928 1.9840 1.9878 3.8637 3.8655 4.3314 4.3327 5.7884 5.7912 6.3210 6.3243 7.2129 7.2176 7.7376 7.7440 8.0858 8.0887 8.6796 8.6824 10.3034 10.3094 k = 0.4894 0.2825 0.3211 ( 3316 PWs) bands (ev): -14.9056 -14.9045 -10.1374 -10.1335 -9.9169 -9.9165 -0.7258 -0.7231 0.8002 0.8021 1.1926 1.1944 1.9868 1.9888 3.8631 3.8640 4.3449 4.3456 5.7796 5.7810 6.3213 6.3230 7.2109 7.2133 7.7340 7.7372 8.0851 8.0865 8.6855 8.6869 10.3099 10.3130 k = 0.5000 0.2887 0.3211 ( 3324 PWs) bands (ev): -14.9050 -14.9050 -10.1357 -10.1357 -9.9168 -9.9168 -0.7248 -0.7248 0.8025 0.8025 1.1944 1.1944 1.9884 1.9884 3.8632 3.8632 4.3497 4.3497 5.7771 5.7771 6.3220 6.3220 7.2111 7.2111 7.7339 7.7339 8.0853 8.0853 8.6879 8.6879 10.3132 10.3132 k = 0.5000 0.2887 0.3211 ( 3324 PWs) bands (ev): -14.9050 -14.9050 -10.1357 -10.1357 -9.9168 -9.9168 -0.7248 -0.7248 0.8025 0.8025 1.1944 1.1944 1.9884 1.9884 3.8632 3.8632 4.3497 4.3497 5.7771 5.7771 6.3220 6.3220 7.2111 7.2111 7.7339 7.7339 8.0853 8.0853 8.6879 8.6879 10.3132 10.3132 k = 0.4938 0.2994 0.3211 ( 3316 PWs) bands (ev): -14.9052 -14.9048 -10.1369 -10.1344 -9.9173 -9.9169 -0.7233 -0.7224 0.8025 0.8027 1.1934 1.1940 1.9870 1.9876 3.8631 3.8633 4.3495 4.3506 5.7781 5.7787 6.3224 6.3231 7.2076 7.2098 7.7342 7.7342 8.0878 8.0880 8.6847 8.6898 10.3123 10.3136 k = 0.4877 0.3101 0.3211 ( 3312 PWs) bands (ev): -14.9052 -14.9045 -10.1378 -10.1328 -9.9184 -9.9177 -0.7180 -0.7161 0.8025 0.8029 1.1909 1.1921 1.9836 1.9847 3.8628 3.8632 4.3500 4.3521 5.7817 5.7830 6.3243 6.3257 7.1994 7.2037 7.7350 7.7352 8.0954 8.0958 8.6802 8.6903 10.3108 10.3134 k = 0.4815 0.3208 0.3211 ( 3300 PWs) bands (ev): -14.9051 -14.9041 -10.1385 -10.1311 -9.9202 -9.9192 -0.7088 -0.7060 0.8026 0.8033 1.1871 1.1888 1.9780 1.9796 3.8625 3.8630 4.3512 4.3543 5.7880 5.7899 6.3276 6.3298 7.1870 7.1933 7.7364 7.7367 8.1079 8.1081 8.6745 8.6894 10.3089 10.3127 k = 0.4753 0.3314 0.3211 ( 3300 PWs) bands (ev): -14.9050 -14.9037 -10.1391 -10.1291 -9.9227 -9.9213 -0.6959 -0.6921 0.8029 0.8037 1.1819 1.1842 1.9702 1.9724 3.8622 3.8629 4.3528 4.3570 5.7967 5.7992 6.3325 6.3353 7.1708 7.1791 7.7383 7.7389 8.1244 8.1246 8.6678 8.6873 10.3064 10.3115 k = 0.4691 0.3421 0.3211 ( 3302 PWs) bands (ev): -14.9048 -14.9032 -10.1395 -10.1270 -9.9257 -9.9240 -0.6792 -0.6746 0.8031 0.8042 1.1753 1.1783 1.9603 1.9630 3.8621 3.8631 4.3550 4.3601 5.8077 5.8109 6.3389 6.3424 7.1517 7.1616 7.7406 7.7414 8.1439 8.1448 8.6601 8.6841 10.3033 10.3096 k = 0.4630 0.3528 0.3211 ( 3298 PWs) bands (ev): -14.9045 -14.9026 -10.1396 -10.1247 -9.9292 -9.9273 -0.6590 -0.6534 0.8035 0.8047 1.1676 1.1711 1.9483 1.9515 3.8624 3.8636 4.3574 4.3634 5.8209 5.8246 6.3468 6.3510 7.1302 7.1417 7.7431 7.7444 8.1658 8.1680 8.6518 8.6799 10.2997 10.3072 k = 0.4568 0.3635 0.3211 ( 3298 PWs) bands (ev): -14.9041 -14.9020 -10.1396 -10.1222 -9.9333 -9.9311 -0.6353 -0.6289 0.8038 0.8053 1.1588 1.1629 1.9340 1.9377 3.8633 3.8646 4.3599 4.3668 5.8360 5.8402 6.3562 6.3610 7.1070 7.1200 7.7458 7.7475 8.1895 8.1933 8.6431 8.6749 10.2956 10.3041 k = 0.4506 0.3742 0.3211 ( 3298 PWs) bands (ev): -14.9037 -14.9013 -10.1394 -10.1195 -9.9379 -9.9355 -0.6083 -0.6010 0.8041 0.8058 1.1489 1.1537 1.9176 1.9217 3.8650 3.8665 4.3624 4.3700 5.8528 5.8573 6.3670 6.3724 7.0829 7.0971 7.7487 7.7507 8.2142 8.2201 8.6342 8.6692 10.2908 10.3003 k = 0.4444 0.3849 0.3211 ( 3302 PWs) bands (ev): -14.9032 -14.9006 -10.1391 -10.1167 -9.9429 -9.9403 -0.5782 -0.5701 0.8044 0.8063 1.1383 1.1437 1.8989 1.9034 3.8677 3.8695 4.3645 4.3729 5.8709 5.8758 6.3793 6.3852 7.0583 7.0735 7.7515 7.7539 8.2393 8.2478 8.6253 8.6630 10.2856 10.2960 k = 0.4383 0.3956 0.3211 ( 3298 PWs) bands (ev): -14.9027 -14.8998 -10.1386 -10.1136 -9.9483 -9.9455 -0.5452 -0.5363 0.8046 0.8067 1.1270 1.1330 1.8779 1.8829 3.8717 3.8737 4.3662 4.3752 5.8901 5.8953 6.3927 6.3992 7.0337 7.0497 7.7543 7.7570 8.2643 8.2759 8.6168 8.6564 10.2798 10.2909 k = 0.4321 0.4063 0.3211 ( 3302 PWs) bands (ev): -14.9021 -14.8991 -10.1379 -10.1105 -9.9541 -9.9511 -0.5096 -0.5000 0.8048 0.8071 1.1153 1.1220 1.8547 1.8600 3.8772 3.8793 4.3672 4.3767 5.9101 5.9155 6.4074 6.4145 7.0096 7.0261 7.7571 7.7598 8.2886 8.3041 8.6088 8.6495 10.2735 10.2853 k = 0.4259 0.4170 0.3211 ( 3310 PWs) bands (ev): -14.9015 -14.8983 -10.1371 -10.1072 -9.9601 -9.9570 -0.4717 -0.4615 0.8050 0.8074 1.1034 1.1108 1.8292 1.8349 3.8844 3.8867 4.3672 4.3771 5.9305 5.9361 6.4231 6.4307 6.9860 7.0030 7.7599 7.7626 8.3117 8.3318 8.6015 8.6425 10.2669 10.2792 k = 0.4198 0.4277 0.3211 ( 3298 PWs) bands (ev): -14.9008 -14.8976 -10.1362 -10.1037 -9.9663 -9.9631 -0.4319 -0.4210 0.8051 0.8076 1.0918 1.0998 1.8014 1.8074 3.8935 3.8960 4.3661 4.3763 5.9512 5.9567 6.4396 6.4477 6.9634 6.9805 7.7627 7.7652 8.3333 8.3588 8.5953 8.6354 10.2600 10.2726 k = 0.4136 0.4384 0.3211 ( 3300 PWs) bands (ev): -14.9001 -14.8969 -10.1352 -10.1001 -9.9726 -9.9694 -0.3906 -0.3792 0.8051 0.8078 1.0807 1.0894 1.7714 1.7777 3.9045 3.9073 4.3637 4.3740 5.9718 5.9772 6.4567 6.4654 6.9417 6.9588 7.7656 7.7678 8.3529 8.3848 8.5902 8.6282 10.2530 10.2656 k = 0.4074 0.4491 0.3211 ( 3300 PWs) bands (ev): -14.8995 -14.8962 -10.1341 -10.0964 -9.9790 -9.9758 -0.3482 -0.3365 0.8052 0.8080 1.0706 1.0799 1.7392 1.7458 3.9177 3.9206 4.3598 4.3701 5.9920 5.9972 6.4742 6.4834 6.9211 6.9379 7.7687 7.7705 8.3702 8.4095 8.5864 8.6212 10.2460 10.2585 k = 0.4012 0.4597 0.3211 ( 3296 PWs) bands (ev): -14.8988 -14.8955 -10.1329 -10.0926 -9.9855 -9.9823 -0.3055 -0.2934 0.8052 0.8081 1.0620 1.0719 1.7048 1.7117 3.9330 3.9361 4.3544 4.3644 6.0116 6.0165 6.4920 6.5016 6.9015 6.9177 7.7722 7.7734 8.3848 8.4328 8.5840 8.6143 10.2392 10.2514 k = 0.3951 0.4704 0.3211 ( 3300 PWs) bands (ev): -14.8981 -14.8949 -10.1317 -10.0887 -9.9919 -9.9887 -0.2630 -0.2508 0.8054 0.8082 1.0555 1.0660 1.6684 1.6756 3.9503 3.9536 4.3472 4.3569 6.0303 6.0348 6.5097 6.5197 6.8827 6.8981 7.7760 7.7767 8.3967 8.4544 8.5832 8.6076 10.2327 10.2445 k = 0.3889 0.4811 0.3211 ( 3304 PWs) bands (ev): -14.8974 -14.8944 -10.1304 -10.0848 -9.9982 -9.9949 -0.2214 -0.2092 0.8056 0.8084 1.0516 1.0626 1.6301 1.6375 3.9696 3.9730 4.3384 4.3475 6.0480 6.0520 6.5272 6.5377 6.8648 6.8791 7.7803 7.7803 8.4058 8.4741 8.5838 8.6015 10.2269 10.2379 k = 0.3827 0.4918 0.3211 ( 3300 PWs) bands (ev): -14.8968 -14.8939 -10.1292 -10.0807 -10.0044 -10.0010 -0.1815 -0.1696 0.8060 0.8087 1.0511 1.0626 1.5900 1.5977 3.9907 3.9942 4.3278 4.3362 6.0644 6.0678 6.5446 6.5553 6.8474 6.8604 7.7843 7.7849 8.4123 8.4916 8.5855 8.5960 10.2217 10.2319 k = 0.3765 0.5025 0.3211 ( 3298 PWs) bands (ev): -14.8962 -14.8935 -10.1280 -10.0767 -10.0103 -10.0068 -0.1442 -0.1328 0.8065 0.8090 1.0547 1.0665 1.5483 1.5562 4.0132 4.0170 4.3156 4.3231 6.0793 6.0820 6.5617 6.5726 6.8304 6.8418 7.7887 7.7899 8.4165 8.5065 8.5881 8.5916 10.2174 10.2266 k = 0.3704 0.5132 0.3211 ( 3294 PWs) bands (ev): -14.8956 -14.8932 -10.1268 -10.0726 -10.0158 -10.0123 -0.1102 -0.0996 0.8073 0.8095 1.0630 1.0750 1.5052 1.5134 4.0370 4.0409 4.3018 4.3083 6.0925 6.0945 6.5787 6.5897 6.8135 6.8231 7.7933 7.7949 8.4189 8.5185 8.5887 8.5911 10.2141 10.2221 k = 0.3642 0.5239 0.3211 ( 3298 PWs) bands (ev): -14.8951 -14.8930 -10.1258 -10.0685 -10.0210 -10.0173 -0.0804 -0.0709 0.8083 0.8102 1.0767 1.0888 1.4611 1.4694 4.0615 4.0657 4.2865 4.2919 6.1037 6.1051 6.5957 6.6067 6.7965 6.8042 7.7980 7.7998 8.4200 8.5272 8.5877 8.5940 10.2119 10.2186 k = 0.3580 0.5346 0.3211 ( 3290 PWs) bands (ev): -14.8946 -14.8928 -10.1249 -10.0646 -10.0256 -10.0217 -0.0554 -0.0473 0.8095 0.8109 1.0962 1.1082 1.4160 1.4245 4.0864 4.0908 4.2700 4.2743 6.1129 6.1137 6.6129 6.6238 6.7793 6.7849 7.8024 7.8043 8.4204 8.5327 8.5887 8.5965 10.2106 10.2160 k = 0.3519 0.5453 0.3211 ( 3290 PWs) bands (ev): -14.8942 -14.8927 -10.1242 -10.0610 -10.0296 -10.0256 -0.0356 -0.0292 0.8108 0.8118 1.1216 1.1335 1.3705 1.3791 4.1108 4.1157 4.2527 4.2558 6.1199 6.1202 6.6306 6.6411 6.7617 6.7652 7.8063 7.8081 8.4203 8.5356 8.5910 8.5984 10.2103 10.2142 k = 0.3457 0.5560 0.3211 ( 3278 PWs) bands (ev): -14.8938 -14.8928 -10.1236 -10.0579 -10.0324 -10.0289 -0.0213 -0.0168 0.8121 0.8127 1.1530 1.1645 1.3249 1.3334 4.1337 4.1393 4.2351 4.2371 6.1247 6.1247 6.6485 6.6587 6.7437 6.7454 7.8095 7.8109 8.4201 8.5370 8.5939 8.5993 10.2106 10.2132 k = 0.3395 0.5667 0.3211 ( 3282 PWs) bands (ev): -14.8934 -14.8929 -10.1233 -10.0559 -10.0338 -10.0314 -0.0124 -0.0101 0.8131 0.8134 1.1893 1.2011 1.2802 1.2879 4.1530 4.1597 4.2191 4.2202 6.1273 6.1274 6.6656 6.6760 6.7264 6.7268 7.8117 7.8125 8.4200 8.5375 8.5964 8.5993 10.2114 10.2126 k = 0.3333 0.5774 0.3211 ( 3282 PWs) bands (ev): -14.8931 -14.8931 -10.1232 -10.0552 -10.0333 -10.0333 -0.0088 -0.0088 0.8136 0.8136 1.2205 1.2394 1.2465 1.2465 4.1619 4.1695 4.2115 4.2115 6.1282 6.1282 6.6752 6.6863 6.7163 6.7163 7.8128 7.8128 8.4200 8.5377 8.5983 8.5983 10.2121 10.2121 k = 0.3333 0.5774 0.3211 ( 3282 PWs) bands (ev): -14.8931 -14.8931 -10.1232 -10.0552 -10.0333 -10.0333 -0.0088 -0.0088 0.8136 0.8136 1.2205 1.2394 1.2465 1.2465 4.1619 4.1695 4.2115 4.2115 6.1282 6.1282 6.6752 6.6863 6.7163 6.7163 7.8128 7.8128 8.4200 8.5377 8.5983 8.5983 10.2121 10.2121 k = 0.3272 0.5667 0.3211 ( 3290 PWs) bands (ev): -14.8935 -14.8929 -10.1233 -10.0557 -10.0344 -10.0310 -0.0123 -0.0099 0.8130 0.8131 1.1882 1.1993 1.2820 1.2890 4.1534 4.1606 4.2177 4.2201 6.1273 6.1277 6.6647 6.6754 6.7268 6.7281 7.8116 7.8126 8.4200 8.5375 8.5964 8.5994 10.2113 10.2124 k = 0.3210 0.5560 0.3211 ( 3290 PWs) bands (ev): -14.8939 -14.8927 -10.1235 -10.0568 -10.0347 -10.0277 -0.0202 -0.0153 0.8108 0.8110 1.1482 1.1581 1.3309 1.3381 4.1357 4.1435 4.2301 4.2342 6.1251 6.1262 6.6441 6.6558 6.7483 6.7491 7.8091 7.8112 8.4198 8.5367 8.5937 8.5998 10.2095 10.2118 k = 0.3148 0.5453 0.3211 ( 3290 PWs) bands (ev): -14.8943 -14.8926 -10.1239 -10.0580 -10.0344 -10.0237 -0.0318 -0.0245 0.8061 0.8063 1.1111 1.1202 1.3828 1.3897 4.1157 4.1245 4.2417 4.2471 6.1221 6.1242 6.6210 6.6344 6.7729 6.7736 7.8053 7.8088 8.4194 8.5350 8.5904 8.6000 10.2064 10.2096 k = 0.3086 0.5346 0.3211 ( 3286 PWs) bands (ev): -14.8949 -14.8924 -10.1243 -10.0590 -10.0335 -10.0193 -0.0465 -0.0368 0.7974 0.7982 1.0788 1.0869 1.4361 1.4427 4.0954 4.1053 4.2502 4.2566 6.1189 6.1222 6.5972 6.6124 6.7983 6.8008 7.8005 7.8055 8.4184 8.5320 8.5866 8.6001 10.2014 10.2054 k = 0.3025 0.5239 0.3211 ( 3286 PWs) bands (ev): -14.8955 -14.8924 -10.1247 -10.0597 -10.0319 -10.0146 -0.0639 -0.0517 0.7834 0.7852 1.0530 1.0596 1.4896 1.4959 4.0755 4.0867 4.2545 4.2620 6.1159 6.1206 6.5733 6.5903 6.8249 6.8296 7.7950 7.8017 8.4166 8.5273 8.5825 8.6005 10.1940 10.1987 k = 0.2963 0.5132 0.3211 ( 3290 PWs) bands (ev): -14.8961 -14.8923 -10.1250 -10.0600 -10.0299 -10.0099 -0.0833 -0.0688 0.7634 0.7665 1.0346 1.0395 1.5423 1.5485 4.0565 4.0689 4.2540 4.2627 6.1136 6.1199 6.5499 6.5687 6.8524 6.8592 7.7892 7.7976 8.4137 8.5208 8.5782 8.6010 10.1837 10.1890 k = 0.2901 0.5025 0.3211 ( 3290 PWs) bands (ev): -14.8969 -14.8923 -10.1252 -10.0598 -10.0273 -10.0050 -0.1044 -0.0875 0.7375 0.7421 1.0237 1.0267 1.5933 1.5995 4.0388 4.0522 4.2483 4.2581 6.1126 6.1205 6.5276 6.5479 6.8802 6.8893 7.7835 7.7938 8.4097 8.5126 8.5737 8.6018 10.1702 10.1761 k = 0.2840 0.4918 0.3211 ( 3294 PWs) bands (ev): -14.8976 -14.8924 -10.1252 -10.0591 -10.0244 -10.0001 -0.1268 -0.1075 0.7067 0.7126 1.0192 1.0206 1.6417 1.6479 4.0225 4.0369 4.2371 4.2479 6.1132 6.1227 6.5069 6.5286 6.9080 6.9193 7.7785 7.7907 8.4045 8.5028 8.5693 8.6025 10.1534 10.1596 k = 0.2778 0.4811 0.3211 ( 3290 PWs) bands (ev): -14.8984 -14.8924 -10.1249 -10.0580 -10.0211 -9.9951 -0.1500 -0.1284 0.6726 0.6795 1.0199 1.0200 1.6866 1.6929 4.0079 4.0231 4.2202 4.2322 6.1156 6.1266 6.4883 6.5112 6.9350 6.9484 7.7749 7.7890 8.3980 8.4916 8.5648 8.6029 10.1331 10.1397 k = 0.2716 0.4704 0.3211 ( 3298 PWs) bands (ev): -14.8992 -14.8925 -10.1243 -10.0563 -10.0175 -9.9901 -0.1739 -0.1500 0.6364 0.6440 1.0233 1.0246 1.7272 1.7337 3.9950 4.0108 4.1978 4.2108 6.1200 6.1325 6.4725 6.4964 6.9607 6.9759 7.7733 7.7892 8.3903 8.4793 8.5603 8.6031 10.1096 10.1164 k = 0.2654 0.4597 0.3211 ( 3302 PWs) bands (ev): -14.9001 -14.8925 -10.1234 -10.0542 -10.0136 -9.9851 -0.1982 -0.1719 0.5991 0.6074 1.0297 1.0321 1.7629 1.7697 3.9837 4.0000 4.1699 4.1839 6.1264 6.1402 6.4601 6.4849 6.9840 7.0007 7.7746 7.7922 8.3815 8.4660 8.5558 8.6028 10.0829 10.0898 k = 0.2593 0.4491 0.3211 ( 3298 PWs) bands (ev): -14.9009 -14.8926 -10.1222 -10.0517 -10.0095 -9.9801 -0.2227 -0.1940 0.5617 0.5703 1.0385 1.0418 1.7931 1.8003 3.9740 3.9906 4.1370 4.1518 6.1348 6.1497 6.4516 6.4771 7.0043 7.0220 7.7797 7.7988 8.3714 8.4516 8.5513 8.6022 10.0535 10.0604 k = 0.2531 0.4384 0.3211 ( 3310 PWs) bands (ev): -14.9018 -14.8927 -10.1207 -10.0487 -10.0052 -9.9751 -0.2471 -0.2160 0.5246 0.5335 1.0490 1.0531 1.8175 1.8250 3.9655 3.9822 4.0994 4.1150 6.1449 6.1605 6.4476 6.4736 7.0206 7.0388 7.7894 7.8096 8.3603 8.4363 8.5469 8.6013 10.0218 10.0286 k = 0.2469 0.4277 0.3211 ( 3306 PWs) bands (ev): -14.9026 -14.8928 -10.1188 -10.0452 -10.0007 -9.9702 -0.2712 -0.2378 0.4883 0.4973 1.0607 1.0654 1.8358 1.8435 3.9576 3.9742 4.0580 4.0743 6.1564 6.1724 6.4487 6.4752 7.0322 7.0503 7.8043 7.8254 8.3478 8.4199 8.5428 8.6003 9.9884 9.9950 k = 0.2407 0.4170 0.3211 ( 3302 PWs) bands (ev): -14.9034 -14.8929 -10.1165 -10.0414 -9.9960 -9.9653 -0.2950 -0.2593 0.4530 0.4621 1.0732 1.0785 1.8477 1.8557 3.9491 3.9651 4.0142 4.0315 6.1689 6.1850 6.4554 6.4822 7.0386 7.0560 7.8251 7.8468 8.3341 8.4023 8.5389 8.5992 9.9538 9.9601 k = 0.2346 0.4063 0.3211 ( 3302 PWs) bands (ev): -14.9042 -14.8929 -10.1139 -10.0371 -9.9913 -9.9604 -0.3184 -0.2803 0.4190 0.4281 1.0862 1.0921 1.8534 1.8614 3.9345 3.9489 3.9738 3.9927 6.1819 6.1977 6.4681 6.4951 7.0396 7.0558 7.8518 7.8738 8.3188 8.3834 8.5356 8.5984 9.9189 9.9247 k = 0.2284 0.3956 0.3211 ( 3298 PWs) bands (ev): -14.9049 -14.8930 -10.1109 -10.0325 -9.9864 -9.9557 -0.3411 -0.3006 0.3866 0.3956 1.0995 1.1057 1.8529 1.8609 3.8985 3.9126 3.9521 3.9712 6.1947 6.2098 6.4871 6.5141 7.0354 7.0501 7.8841 7.9065 8.3019 8.3629 8.5329 8.5981 9.8842 9.8895 k = 0.2222 0.3849 0.3211 ( 3294 PWs) bands (ev): -14.9056 -14.8931 -10.1075 -10.0275 -9.9814 -9.9510 -0.3631 -0.3203 0.3558 0.3646 1.1126 1.1192 1.8464 1.8541 3.8485 3.8629 3.9419 3.9605 6.2065 6.2208 6.5125 6.5396 7.0266 7.0395 7.9216 7.9445 8.2830 8.3406 8.5311 8.5985 9.8505 9.8552 k = 0.2160 0.3742 0.3211 ( 3298 PWs) bands (ev): -14.9063 -14.8931 -10.1038 -10.0223 -9.9763 -9.9464 -0.3843 -0.3391 0.3268 0.3354 1.1253 1.1323 1.8342 1.8415 3.7948 3.8090 3.9335 3.9518 6.2167 6.2296 6.5444 6.5715 7.0141 7.0252 7.9633 7.9871 8.2619 8.3164 8.5303 8.5999 9.8185 9.8224 k = 0.2099 0.3635 0.3211 ( 3300 PWs) bands (ev): -14.9070 -14.8932 -10.0998 -10.0167 -9.9712 -9.9419 -0.4047 -0.3571 0.2996 0.3080 1.1374 1.1445 1.8166 1.8234 3.7397 3.7535 3.9246 3.9427 6.2241 6.2356 6.5827 6.6097 6.9989 7.0083 8.0082 8.0332 8.2386 8.2900 8.5309 8.6026 9.7888 9.7920 k = 0.2037 0.3528 0.3211 ( 3300 PWs) bands (ev): -14.9075 -14.8932 -10.0955 -10.0109 -9.9661 -9.9376 -0.4241 -0.3742 0.2744 0.2824 1.1484 1.1556 1.7941 1.8000 3.6845 3.6976 3.9147 3.9327 6.2277 6.2376 6.6270 6.6542 6.9823 6.9904 8.0546 8.0811 8.2138 8.2619 8.5333 8.6072 9.7622 9.7645 k = 0.1975 0.3421 0.3211 ( 3288 PWs) bands (ev): -14.9081 -14.8932 -10.0909 -10.0048 -9.9609 -9.9333 -0.4424 -0.3903 0.2512 0.2589 1.1581 1.1654 1.7670 1.7719 3.6299 3.6422 3.9033 3.9214 6.2265 6.2347 6.6770 6.7043 6.9658 6.9728 8.0993 8.1242 8.1927 8.2341 8.5381 8.6140 9.7392 9.7407 k = 0.1914 0.3314 0.3211 ( 3284 PWs) bands (ev): -14.9086 -14.8932 -10.0859 -9.9985 -9.9557 -9.9293 -0.4597 -0.4053 0.2301 0.2374 1.1661 1.1733 1.7357 1.7394 3.5767 3.5879 3.8904 3.9086 6.2195 6.2260 6.7320 6.7596 6.9505 6.9572 8.1290 8.1305 8.2073 8.2172 8.5459 8.6239 9.7204 9.7210 k = 0.1852 0.3208 0.3211 ( 3284 PWs) bands (ev): -14.9090 -14.8933 -10.0808 -9.9921 -9.9506 -9.9254 -0.4759 -0.4192 0.2111 0.2179 1.1721 1.1792 1.7007 1.7030 3.5254 3.5356 3.8760 3.8943 6.2057 6.2107 6.7907 6.8192 6.9380 6.9451 8.0986 8.1222 8.2356 8.2528 8.5582 8.6378 9.7060 9.7060 k = 0.1790 0.3101 0.3211 ( 3292 PWs) bands (ev): -14.9094 -14.8933 -10.0753 -9.9855 -9.9455 -9.9216 -0.4908 -0.4320 0.1942 0.2005 1.1758 1.1826 1.6623 1.6631 3.4768 3.4857 3.8600 3.8786 6.1847 6.1883 6.8502 6.8802 6.9309 6.9397 8.0596 8.0876 8.2751 8.3006 8.5767 8.6566 9.6958 9.6966 k = 0.1728 0.2994 0.3211 ( 3290 PWs) bands (ev): -14.9097 -14.8933 -10.0697 -9.9788 -9.9404 -9.9181 -0.5046 -0.4437 0.1794 0.1852 1.1768 1.1833 1.6201 1.6210 3.4315 3.4389 3.8427 3.8616 6.1563 6.1589 6.8964 6.9122 6.9545 6.9592 8.0163 8.0445 8.3163 8.3439 8.6037 8.6819 9.6908 9.6920 k = 0.1667 0.2887 0.3211 ( 3294 PWs) bands (ev): -14.9100 -14.8933 -10.0638 -9.9720 -9.9353 -9.9147 -0.5171 -0.4541 0.1668 0.1720 1.1750 1.1810 1.5744 1.5772 3.3898 3.3958 3.8242 3.8433 6.1209 6.1227 6.9101 6.9122 7.0074 7.0249 7.9702 7.9976 8.3542 8.3800 8.6412 8.7145 9.6909 9.6925 k = 0.1605 0.2780 0.3211 ( 3298 PWs) bands (ev): -14.9102 -14.8934 -10.0578 -9.9652 -9.9304 -9.9116 -0.5283 -0.4634 0.1562 0.1608 1.1699 1.1755 1.5264 1.5311 3.3524 3.3567 3.8046 3.8240 6.0789 6.0802 6.9121 6.9146 7.0734 7.0943 7.9223 7.9489 8.3869 8.4080 8.6892 8.7552 9.6961 9.6979 k = 0.1543 0.2673 0.3211 ( 3302 PWs) bands (ev): -14.9103 -14.8934 -10.0516 -9.9584 -9.9255 -9.9086 -0.5381 -0.4715 0.1478 0.1518 1.1615 1.1665 1.4764 1.4831 3.3194 3.3221 3.7842 3.8039 6.0314 6.0323 6.9139 6.9194 7.1407 7.1631 7.8745 7.9003 8.4140 8.4292 8.7463 8.8036 9.7062 9.7080 k = 0.1481 0.2566 0.3211 ( 3312 PWs) bands (ev): -14.9104 -14.8935 -10.0452 -9.9516 -9.9207 -9.9059 -0.5467 -0.4783 0.1415 0.1448 1.1497 1.1540 1.4249 1.4336 3.2913 3.2923 3.7631 3.7830 5.9791 5.9798 6.9173 6.9253 7.2050 7.2282 7.8293 7.8543 8.4362 8.4457 8.8102 8.8588 9.7209 9.7226 k = 0.1420 0.2459 0.3211 ( 3310 PWs) bands (ev): -14.9105 -14.8936 -10.0388 -9.9448 -9.9159 -9.9033 -0.5538 -0.4839 0.1372 0.1398 1.1343 1.1380 1.3720 1.3829 3.2674 3.2681 3.7414 3.7616 5.9230 5.9236 6.9217 6.9321 7.2618 7.2853 7.7911 7.8152 8.4545 8.4589 8.8789 8.9196 9.7400 9.7413 k = 0.1358 0.2352 0.3211 ( 3306 PWs) bands (ev): -14.9105 -14.8937 -10.0323 -9.9381 -9.9113 -9.9010 -0.5596 -0.4882 0.1349 0.1367 1.1155 1.1186 1.3183 1.3312 3.2475 3.2498 3.7195 3.7398 5.8640 5.8646 6.9265 6.9393 7.3050 7.3276 7.7667 7.7888 8.4698 8.4703 8.9510 8.9848 9.7629 9.7638 k = 0.1296 0.2245 0.3211 ( 3306 PWs) bands (ev): -14.9105 -14.8938 -10.0257 -9.9315 -9.9068 -9.8989 -0.5639 -0.4914 0.1346 0.1356 1.0934 1.0959 1.2639 1.2788 3.2326 3.2364 3.6974 3.7177 5.8028 5.8034 6.9314 6.9464 7.3274 7.3469 7.7640 7.7823 8.4805 8.4829 9.0254 9.0532 9.7893 9.7895 k = 0.1235 0.2138 0.3211 ( 3306 PWs) bands (ev): -14.9104 -14.8940 -10.0191 -9.9251 -9.9024 -9.8970 -0.5668 -0.4933 0.1360 0.1363 1.0682 1.0701 1.2092 1.2260 3.2224 3.2278 3.6753 3.6956 5.7402 5.7408 6.9359 6.9528 7.3251 7.3399 7.7867 7.7997 8.4900 8.4945 9.1014 9.1240 9.8180 9.8187 k = 0.1173 0.2031 0.3211 ( 3302 PWs) bands (ev): -14.9103 -14.8941 -10.0124 -9.9188 -9.8982 -9.8953 -0.5684 -0.4941 0.1388 0.1393 1.0402 1.0416 1.1544 1.1731 3.2168 3.2235 3.6533 3.6735 5.6768 5.6775 6.9395 6.9583 7.3014 7.3116 7.8299 7.8377 8.4990 8.5050 9.1785 9.1964 9.8488 9.8506 k = 0.1111 0.1925 0.3211 ( 3306 PWs) bands (ev): -14.9101 -14.8944 -10.0058 -9.9129 -9.8941 -9.8938 -0.5685 -0.4936 0.1430 0.1443 1.0098 1.0108 1.1000 1.1202 3.2154 3.2233 3.6316 3.6516 5.6132 5.6139 6.9422 6.9624 7.2636 7.2701 7.8855 7.8894 8.5078 8.5148 9.2561 9.2700 9.8813 9.8844 k = 0.1049 0.1818 0.3211 ( 3314 PWs) bands (ev): -14.9099 -14.8946 -9.9993 -9.9073 -9.8923 -9.8901 -0.5672 -0.4921 0.1487 0.1509 0.9772 0.9780 1.0461 1.0677 3.2178 3.2267 3.6103 3.6300 5.5499 5.5506 6.9435 6.9649 7.2179 7.2218 7.9472 7.9485 8.5164 8.5239 9.3338 9.3441 9.9150 9.9195 k = 0.0988 0.1711 0.3211 ( 3316 PWs) bands (ev): -14.9097 -14.8949 -9.9928 -9.9024 -9.8906 -9.8862 -0.5646 -0.4896 0.1560 0.1590 0.9428 0.9437 0.9933 1.0158 3.2236 3.2334 3.5895 3.6088 5.4874 5.4882 6.9431 6.9652 7.1690 7.1710 8.0107 8.0113 8.5248 8.5326 9.4112 9.4182 9.9490 9.9552 k = 0.0926 0.1604 0.3211 ( 3316 PWs) bands (ev): -14.9095 -14.8952 -9.9864 -9.8985 -9.8885 -9.8825 -0.5606 -0.4860 0.1647 0.1685 0.9065 0.9083 0.9422 0.9646 3.2323 3.2427 3.5694 3.5881 5.4261 5.4269 6.9408 6.9628 7.1201 7.1202 8.0737 8.0754 8.5330 8.5409 9.4878 9.4920 9.9828 9.9909 k = 0.0864 0.1497 0.3211 ( 3308 PWs) bands (ev): -14.9092 -14.8956 -9.9801 -9.8960 -9.8854 -9.8790 -0.5554 -0.4816 0.1747 0.1794 0.8680 0.8722 0.8939 0.9146 3.2433 3.2543 3.5500 3.5680 5.3666 5.3674 6.9354 6.9562 7.0720 7.0744 8.1357 8.1382 8.5411 8.5488 9.5632 9.5649 10.0155 10.0257 k = 0.0802 0.1390 0.3211 ( 3304 PWs) bands (ev): -14.9088 -14.8959 -9.9740 -9.8947 -9.8816 -9.8756 -0.5489 -0.4763 0.1859 0.1914 0.8262 0.8357 0.8499 0.8658 3.2563 3.2675 3.5315 3.5487 5.3091 5.3099 6.9251 6.9422 7.0293 7.0360 8.1957 8.1987 8.5489 8.5564 9.6364 9.6368 10.0463 10.0586 k = 0.0741 0.1283 0.3211 ( 3302 PWs) bands (ev): -14.9085 -14.8963 -9.9680 -9.8943 -9.8776 -9.8724 -0.5413 -0.4704 0.1982 0.2046 0.7821 0.7991 0.8102 0.8187 3.2707 3.2820 3.5139 3.5303 5.2541 5.2548 6.9064 6.9175 6.9965 7.0093 8.2530 8.2563 8.5565 8.5636 9.7060 9.7083 10.0743 10.0886 k = 0.0679 0.1176 0.3211 ( 3306 PWs) bands (ev): -14.9081 -14.8968 -9.9622 -9.8943 -9.8737 -9.8694 -0.5328 -0.4641 0.2116 0.2187 0.7380 0.7625 0.7730 0.7737 3.2861 3.2972 3.4975 3.5128 5.2019 5.2026 6.8780 6.8839 6.9755 6.9931 8.3069 8.3103 8.5637 8.5703 9.7732 9.7770 10.0989 10.1149 k = 0.0617 0.1069 0.3211 ( 3298 PWs) bands (ev): -14.9077 -14.8972 -9.9566 -9.8948 -9.8699 -9.8665 -0.5233 -0.4574 0.2259 0.2337 0.6954 0.7251 0.7323 0.7373 3.3019 3.3127 3.4822 3.4964 5.1529 5.1535 6.8439 6.8471 6.9629 6.9824 8.3571 8.3605 8.5705 8.5766 9.8374 9.8423 10.1200 10.1368 k = 0.0556 0.0962 0.3211 ( 3298 PWs) bands (ev): -14.9073 -14.8977 -9.9513 -9.8955 -9.8665 -9.8639 -0.5131 -0.4506 0.2410 0.2496 0.6552 0.6858 0.6958 0.7029 3.3177 3.3280 3.4681 3.4811 5.1074 5.1079 6.8089 6.8109 6.9543 6.9740 8.4032 8.4065 8.5769 8.5824 9.8980 9.9036 10.1375 10.1545 k = 0.0494 0.0855 0.3211 ( 3302 PWs) bands (ev): -14.9069 -14.8982 -9.9461 -9.8965 -9.8633 -9.8615 -0.5023 -0.4439 0.2569 0.2661 0.6179 0.6474 0.6622 0.6698 3.3332 3.3428 3.4555 3.4672 5.0657 5.0662 6.7756 6.7769 6.9477 6.9666 8.4450 8.4482 8.5827 8.5877 9.9544 9.9601 10.1521 10.1684 k = 0.0432 0.0748 0.3211 ( 3294 PWs) bands (ev): -14.9064 -14.8988 -9.9412 -9.8978 -9.8605 -9.8593 -0.4912 -0.4377 0.2735 0.2832 0.5839 0.6114 0.6304 0.6381 3.3478 3.3565 3.4443 3.4546 5.0281 5.0285 6.7451 6.7460 6.9422 6.9597 8.4823 8.4852 8.5880 8.5925 10.0058 10.0113 10.1643 10.1796 k = 0.0370 0.0642 0.3211 ( 3292 PWs) bands (ev): -14.9059 -14.8993 -9.9365 -9.8993 -9.8581 -9.8573 -0.4801 -0.4321 0.2907 0.3008 0.5536 0.5782 0.6004 0.6080 3.3613 3.3688 3.4349 3.4436 4.9949 4.9953 6.7180 6.7187 6.9377 6.9534 8.5149 8.5175 8.5928 8.5966 10.0516 10.0563 10.1748 10.1889 k = 0.0309 0.0535 0.3211 ( 3288 PWs) bands (ev): -14.9054 -14.8999 -9.9320 -9.9011 -9.8561 -9.8556 -0.4691 -0.4275 0.3084 0.3188 0.5273 0.5481 0.5727 0.5797 3.3731 3.3793 3.4272 3.4343 4.9664 4.9667 6.6947 6.6952 6.9339 6.9475 8.5427 8.5449 8.5969 8.6001 10.0908 10.0943 10.1842 10.1970 k = 0.0247 0.0428 0.3211 ( 3286 PWs) bands (ev): -14.9049 -14.9004 -9.9278 -9.9031 -9.8544 -9.8542 -0.4587 -0.4243 0.3265 0.3369 0.5051 0.5210 0.5477 0.5536 3.3829 3.3874 3.4217 3.4269 4.9427 4.9430 6.6755 6.6758 6.9311 6.9422 8.5656 8.5674 8.6004 8.6029 10.1225 10.1245 10.1932 10.2046 k = 0.0185 0.0321 0.3211 ( 3286 PWs) bands (ev): -14.9044 -14.9010 -9.9239 -9.9054 -9.8532 -9.8530 -0.4490 -0.4225 0.3448 0.3548 0.4869 0.4969 0.5264 0.5304 3.3901 3.3927 3.4187 3.4217 4.9241 4.9243 6.6604 6.6607 6.9291 6.9376 8.5835 8.5848 8.6033 8.6051 10.1457 10.1465 10.2024 10.2119 k = 0.0123 0.0214 0.3211 ( 3286 PWs) bands (ev): -14.9038 -14.9016 -9.9202 -9.9078 -9.8522 -9.8522 -0.4405 -0.4224 0.3624 0.3713 0.4721 0.4761 0.5098 0.5117 3.3943 3.3951 3.4179 3.4190 4.9107 4.9108 6.6496 6.6497 6.9280 6.9338 8.5962 8.5970 8.6057 8.6068 10.1605 10.1607 10.2116 10.2183 k = 0.0062 0.0107 0.3211 ( 3294 PWs) bands (ev): -14.9033 -14.9022 -9.9167 -9.9106 -9.8517 -9.8517 -0.4334 -0.4242 0.3779 0.3838 0.4605 0.4605 0.4992 0.4995 3.3959 3.3959 3.4182 3.4184 4.9026 4.9027 6.6431 6.6432 6.9280 6.9309 8.6034 8.6036 8.6079 8.6082 10.1682 10.1682 10.2190 10.2224 k = 0.0000 0.0000 0.3211 ( 3302 PWs) bands (ev): -14.9027 -14.9027 -9.9135 -9.9135 -9.8515 -9.8515 -0.4279 -0.4279 0.3868 0.3868 0.4547 0.4547 0.4954 0.4954 3.3961 3.3961 3.4184 3.4184 4.8999 4.8999 6.6409 6.6409 6.9289 6.9289 8.6053 8.6053 8.6092 8.6092 10.1706 10.1706 10.2228 10.2228 k = 0.5000 0.2887 0.3211 ( 3324 PWs) bands (ev): -14.9050 -14.9050 -10.1357 -10.1357 -9.9168 -9.9168 -0.7248 -0.7248 0.8025 0.8025 1.1944 1.1944 1.9884 1.9884 3.8632 3.8632 4.3497 4.3497 5.7771 5.7771 6.3220 6.3220 7.2111 7.2111 7.7339 7.7339 8.0853 8.0853 8.6879 8.6879 10.3132 10.3132 k = 0.5000 0.2887 0.3087 ( 3316 PWs) bands (ev): -14.9050 -14.9050 -10.1359 -10.1354 -9.9172 -9.9164 -0.7250 -0.7244 0.8021 0.8027 1.1940 1.1943 1.9884 1.9889 3.8631 3.8641 4.3483 4.3499 5.7775 5.7802 6.3177 6.3200 7.2113 7.2127 7.7332 7.7367 8.0857 8.0884 8.6871 8.6890 10.3098 10.3137 k = 0.5000 0.2887 0.2964 ( 3316 PWs) bands (ev): -14.9050 -14.9049 -10.1360 -10.1350 -9.9177 -9.9162 -0.7252 -0.7240 0.8014 0.8026 1.1931 1.1938 1.9890 1.9899 3.8638 3.8657 4.3456 4.3488 5.7815 5.7869 6.3073 6.3118 7.2133 7.2159 7.7347 7.7416 8.0899 8.0952 8.6863 8.6903 10.3037 10.3114 k = 0.5000 0.2887 0.2840 ( 3310 PWs) bands (ev): -14.9049 -14.9047 -10.1360 -10.1345 -9.9183 -9.9160 -0.7253 -0.7235 0.8006 0.8023 1.1918 1.1927 1.9901 1.9913 3.8651 3.8680 4.3417 4.3465 5.7889 5.7969 6.2917 6.2981 7.2164 7.2201 7.7379 7.7480 8.0982 8.1062 8.6856 8.6915 10.2949 10.3063 k = 0.5000 0.2887 0.2717 ( 3312 PWs) bands (ev): -14.9047 -14.9045 -10.1360 -10.1339 -9.9189 -9.9159 -0.7253 -0.7229 0.7995 0.8017 1.1900 1.1913 1.9917 1.9933 3.8672 3.8710 4.3367 4.3430 5.7992 5.8099 6.2719 6.2799 7.2197 7.2245 7.7425 7.7554 8.1116 8.1219 8.6845 8.6925 10.2834 10.2982 k = 0.5000 0.2887 0.2593 ( 3312 PWs) bands (ev): -14.9046 -14.9042 -10.1358 -10.1333 -9.9196 -9.9159 -0.7251 -0.7223 0.7982 0.8010 1.1878 1.1893 1.9938 1.9957 3.8700 3.8748 4.3307 4.3385 5.8121 5.8254 6.2493 6.2583 7.2225 7.2282 7.7480 7.7631 8.1306 8.1430 8.6828 8.6928 10.2696 10.2873 k = 0.5000 0.2887 0.2470 ( 3310 PWs) bands (ev): -14.9043 -14.9039 -10.1355 -10.1326 -9.9203 -9.9160 -0.7249 -0.7216 0.7967 0.8000 1.1852 1.1869 1.9963 1.9986 3.8735 3.8792 4.3237 4.3331 5.8268 5.8427 6.2255 6.2351 7.2238 7.2303 7.7540 7.7706 8.1558 8.1698 8.6801 8.6923 10.2533 10.2737 k = 0.5000 0.2887 0.2346 ( 3302 PWs) bands (ev): -14.9040 -14.9036 -10.1351 -10.1318 -9.9211 -9.9162 -0.7246 -0.7208 0.7951 0.7988 1.1822 1.1841 1.9993 2.0018 3.8777 3.8843 4.3160 4.3269 5.8421 5.8606 6.2024 6.2120 7.2230 7.2302 7.7601 7.7775 8.1874 8.2026 8.6761 8.6905 10.2348 10.2574 k = 0.5000 0.2887 0.2223 ( 3298 PWs) bands (ev): -14.9037 -14.9032 -10.1347 -10.1310 -9.9218 -9.9165 -0.7242 -0.7200 0.7934 0.7975 1.1788 1.1809 2.0026 2.0053 3.8824 3.8900 4.3077 4.3199 5.8564 5.8773 6.1823 6.1914 7.2196 7.2274 7.7662 7.7837 8.2250 8.2409 8.6707 8.6872 10.2143 10.2386 k = 0.5000 0.2887 0.2099 ( 3298 PWs) bands (ev): -14.9033 -14.9028 -10.1341 -10.1302 -9.9226 -9.9168 -0.7236 -0.7191 0.7916 0.7960 1.1751 1.1773 2.0063 2.0091 3.8878 3.8963 4.2989 4.3125 5.8675 5.8904 6.1683 6.1760 7.2133 7.2216 7.7723 7.7894 8.2681 8.2844 8.6635 8.6821 10.1918 10.2174 k = 0.5000 0.2887 0.1976 ( 3298 PWs) bands (ev): -14.9030 -14.9024 -10.1335 -10.1294 -9.9234 -9.9173 -0.7230 -0.7182 0.7898 0.7944 1.1711 1.1735 2.0102 2.0131 3.8937 3.9031 4.2896 4.3046 5.8730 5.8970 6.1632 6.1688 7.2042 7.2128 7.7784 7.7948 8.3156 8.3320 8.6546 8.6753 10.1677 10.1940 k = 0.5000 0.2887 0.1852 ( 3294 PWs) bands (ev): -14.9025 -14.9020 -10.1329 -10.1285 -9.9242 -9.9178 -0.7223 -0.7173 0.7879 0.7928 1.1668 1.1693 2.0143 2.0173 3.9000 3.9104 4.2802 4.2963 5.8711 5.8952 6.1693 6.1721 7.1921 7.2011 7.7845 7.8001 8.3666 8.3828 8.6442 8.6667 10.1421 10.1688 k = 0.5000 0.2887 0.1729 ( 3300 PWs) bands (ev): -14.9021 -14.9016 -10.1322 -10.1277 -9.9249 -9.9184 -0.7215 -0.7164 0.7860 0.7910 1.1624 1.1649 2.0186 2.0216 3.9068 3.9181 4.2706 4.2878 5.8618 5.8849 6.1854 6.1876 7.1774 7.1866 7.7904 7.8055 8.4199 8.4357 8.6324 8.6565 10.1152 10.1421 k = 0.5000 0.2887 0.1605 ( 3290 PWs) bands (ev): -14.9017 -14.9011 -10.1314 -10.1269 -9.9256 -9.9190 -0.7206 -0.7154 0.7842 0.7893 1.1578 1.1603 2.0230 2.0260 3.9140 3.9261 4.2609 4.2792 5.8466 5.8683 6.2093 6.2140 7.1603 7.1696 7.7960 7.8109 8.4745 8.4895 8.6198 8.6452 10.0876 10.1140 k = 0.5000 0.2887 0.1482 ( 3290 PWs) bands (ev): -14.9012 -14.9007 -10.1307 -10.1261 -9.9263 -9.9196 -0.7196 -0.7145 0.7824 0.7875 1.1531 1.1556 2.0274 2.0303 3.9215 3.9344 4.2514 4.2705 5.8276 5.8479 6.2403 6.2474 7.1409 7.1503 7.8011 7.8161 8.5289 8.5422 8.6078 8.6333 10.0593 10.0852 k = 0.5000 0.2887 0.1358 ( 3292 PWs) bands (ev): -14.9008 -14.9003 -10.1299 -10.1254 -9.9269 -9.9204 -0.7187 -0.7136 0.7808 0.7858 1.1485 1.1509 2.0318 2.0345 3.9292 3.9428 4.2420 4.2617 5.8069 5.8255 6.2767 6.2857 7.1196 7.1288 7.8055 7.8209 8.5778 8.5825 8.6082 8.6251 10.0310 10.0559 k = 0.5000 0.2887 0.1235 ( 3278 PWs) bands (ev): -14.9004 -14.8998 -10.1291 -10.1247 -9.9274 -9.9211 -0.7176 -0.7128 0.7793 0.7841 1.1439 1.1462 2.0360 2.0386 3.9371 3.9513 4.2329 4.2531 5.7857 5.8028 6.3170 6.3274 7.0965 7.1055 7.8091 7.8247 8.5740 8.5995 8.6413 8.6571 10.0030 10.0267 k = 0.5000 0.2887 0.1111 ( 3274 PWs) bands (ev): -14.9000 -14.8994 -10.1282 -10.1241 -9.9278 -9.9218 -0.7166 -0.7119 0.7779 0.7825 1.1394 1.1416 2.0401 2.0425 3.9451 3.9596 4.2242 4.2445 5.7651 5.7805 6.3601 6.3715 7.0719 7.0803 7.8117 7.8274 8.5628 8.5892 8.6899 8.7049 9.9758 9.9980 k = 0.5000 0.2887 0.0988 ( 3278 PWs) bands (ev): -14.8996 -14.8991 -10.1275 -10.1236 -9.9282 -9.9226 -0.7155 -0.7112 0.7766 0.7810 1.1352 1.1373 2.0440 2.0461 3.9530 3.9676 4.2160 4.2361 5.7457 5.7595 6.4052 6.4171 7.0457 7.0534 7.8131 7.8288 8.5521 8.5777 8.7369 8.7508 9.9499 9.9704 k = 0.5000 0.2887 0.0864 ( 3284 PWs) bands (ev): -14.8992 -14.8988 -10.1267 -10.1231 -9.9285 -9.9234 -0.7145 -0.7106 0.7756 0.7795 1.1313 1.1332 2.0475 2.0495 3.9608 3.9752 4.2085 4.2280 5.7280 5.7401 6.4517 6.4637 7.0181 7.0249 7.8135 7.8286 8.5431 8.5670 8.7803 8.7931 9.9259 9.9444 k = 0.5000 0.2887 0.0741 ( 3268 PWs) bands (ev): -14.8989 -14.8985 -10.1259 -10.1228 -9.9286 -9.9241 -0.7135 -0.7100 0.7747 0.7782 1.1277 1.1294 2.0507 2.0524 3.9683 3.9821 4.2019 4.2202 5.7123 5.7228 6.4988 6.5107 6.9890 6.9946 7.8130 7.8270 8.5360 8.5576 8.8193 8.8308 9.9041 9.9205 k = 0.5000 0.2887 0.0617 ( 3278 PWs) bands (ev): -14.8986 -14.8982 -10.1253 -10.1225 -9.9287 -9.9248 -0.7126 -0.7096 0.7740 0.7770 1.1246 1.1261 2.0536 2.0550 3.9754 3.9882 4.1962 4.2128 5.6988 5.7076 6.5463 6.5577 6.9583 6.9626 7.8117 7.8243 8.5308 8.5496 8.8534 8.8634 9.8852 9.8992 k = 0.5000 0.2887 0.0494 ( 3276 PWs) bands (ev): -14.8983 -14.8980 -10.1246 -10.1224 -9.9287 -9.9255 -0.7117 -0.7093 0.7735 0.7760 1.1220 1.1232 2.0560 2.0571 3.9820 3.9931 4.1917 4.2060 5.6877 5.6948 6.5936 6.6042 6.9259 6.9288 7.8102 7.8208 8.5275 8.5431 8.8820 8.8903 9.8694 9.8808 k = 0.5000 0.2887 0.0370 ( 3276 PWs) bands (ev): -14.8981 -14.8979 -10.1240 -10.1223 -9.9286 -9.9261 -0.7110 -0.7091 0.7732 0.7751 1.1200 1.1209 2.0579 2.0588 3.9878 3.9968 4.1885 4.2000 5.6792 5.6846 6.6404 6.6498 6.8916 6.8933 7.8087 7.8170 8.5259 8.5378 8.9048 8.9113 9.8571 9.8658 k = 0.5000 0.2887 0.0247 ( 3272 PWs) bands (ev): -14.8979 -14.8978 -10.1235 -10.1224 -9.9284 -9.9267 -0.7103 -0.7091 0.7731 0.7744 1.1185 1.1191 2.0593 2.0599 3.9927 3.9990 4.1868 4.1948 5.6734 5.6769 6.6861 6.6943 6.8547 6.8566 7.8077 7.8134 8.5256 8.5337 8.9217 8.9261 9.8486 9.8545 k = 0.5000 0.2887 0.0123 ( 3272 PWs) bands (ev): -14.8978 -14.8978 -10.1231 -10.1225 -9.9281 -9.9273 -0.7098 -0.7092 0.7731 0.7738 1.1177 1.1180 2.0603 2.0606 3.9964 3.9997 4.1866 4.1907 5.6702 5.6720 6.7306 6.7373 6.8155 6.8188 7.8076 7.8105 8.5263 8.5304 8.9323 8.9345 9.8440 9.8470 k = 0.5000 0.2887-0.0000 ( 3278 PWs) bands (ev): -14.8978 -14.8978 -10.1228 -10.1228 -9.9277 -9.9277 -0.7094 -0.7094 0.7734 0.7734 1.1175 1.1175 2.0607 2.0607 3.9988 3.9988 4.1880 4.1880 5.6697 5.6697 6.7716 6.7716 6.7812 6.7812 7.8085 7.8085 8.5280 8.5280 8.9366 8.9366 9.8435 9.8435 k = 0.3333 0.5774-0.0000 ( 3300 PWs) bands (ev): -14.9021 -14.9021 -10.0932 -10.0259 -9.9979 -9.9979 -0.1133 -0.1133 0.9122 0.9122 1.1076 1.1210 1.1363 1.1363 4.0150 4.0560 4.0692 4.0692 6.9462 6.9462 7.0194 7.0567 7.0567 7.0616 7.3061 7.3061 8.6305 8.6935 8.8175 8.8175 10.5691 10.5691 k = 0.3333 0.5774 0.0123 ( 3300 PWs) bands (ev): -14.9021 -14.9021 -10.0933 -10.0260 -9.9991 -9.9970 -0.1130 -0.1129 0.9115 0.9122 1.1076 1.1218 1.1342 1.1391 4.0138 4.0581 4.0607 4.0786 6.9384 6.9387 7.0050 7.0315 7.0757 7.0818 7.3121 7.3125 8.5910 8.7291 8.7544 8.8767 10.5629 10.5679 k = 0.3333 0.5774 0.0247 ( 3312 PWs) bands (ev): -14.9020 -14.9020 -10.0937 -10.0263 -10.0006 -9.9963 -0.1121 -0.1119 0.9102 0.9116 1.1077 1.1241 1.1330 1.1426 4.0108 4.0533 4.0637 4.0889 6.9168 6.9176 6.9797 7.0062 7.1002 7.1068 7.3293 7.3297 8.5285 8.6886 8.7802 8.9310 10.5501 10.5595 k = 0.3333 0.5774 0.0370 ( 3306 PWs) bands (ev): -14.9019 -14.9018 -10.0943 -10.0267 -10.0022 -9.9960 -0.1104 -0.1101 0.9083 0.9104 1.1083 1.1276 1.1326 1.1469 4.0073 4.0470 4.0717 4.1000 6.8850 6.8867 6.9527 6.9805 7.1256 7.1309 7.3545 7.3545 8.4621 8.6214 8.8280 8.9794 10.5317 10.5451 k = 0.3333 0.5774 0.0494 ( 3309 PWs) bands (ev): -14.9016 -14.9016 -10.0951 -10.0274 -10.0041 -9.9959 -0.1081 -0.1077 0.9058 0.9085 1.1095 1.1320 1.1331 1.1517 4.0040 4.0420 4.0810 4.1117 6.8463 6.8491 6.9255 6.9545 7.1501 7.1535 7.3838 7.3845 8.3947 8.5540 8.8702 9.0212 10.5095 10.5262 k = 0.3333 0.5774 0.0617 ( 3303 PWs) bands (ev): -14.9014 -14.9013 -10.0962 -10.0282 -10.0061 -9.9961 -0.1051 -0.1047 0.9026 0.9060 1.1114 1.1344 1.1371 1.1571 4.0013 4.0382 4.0914 4.1238 6.8031 6.8072 6.8986 6.9286 7.1725 7.1738 7.4155 7.4171 8.3282 8.4880 8.9058 9.0558 10.4850 10.5042 k = 0.3333 0.5774 0.0741 ( 3291 PWs) bands (ev): -14.9010 -14.9010 -10.0974 -10.0292 -10.0082 -9.9965 -0.1016 -0.1010 0.8990 0.9029 1.1141 1.1365 1.1430 1.1630 3.9995 4.0358 4.1023 4.1364 6.7572 6.7625 6.8723 6.9032 7.1909 7.1920 7.4480 7.4506 8.2642 8.4249 8.9344 9.0830 10.4594 10.4805 k = 0.3333 0.5774 0.0864 ( 3291 PWs) bands (ev): -14.9006 -14.9006 -10.0988 -10.0303 -10.0105 -9.9973 -0.0975 -0.0968 0.8949 0.8992 1.1175 1.1394 1.1493 1.1693 3.9989 4.0347 4.1136 4.1491 6.7098 6.7161 6.8466 6.8784 7.2040 7.2072 7.4804 7.4841 8.2047 8.3662 8.9558 9.1025 10.4336 10.4561 k = 0.3333 0.5774 0.0988 ( 3297 PWs) bands (ev): -14.9002 -14.9002 -10.1003 -10.0316 -10.0128 -9.9983 -0.0929 -0.0921 0.8903 0.8951 1.1216 1.1431 1.1559 1.1759 3.9993 4.0349 4.1249 4.1618 6.6616 6.6688 6.8219 6.8544 7.2120 7.2169 7.5122 7.5168 8.1514 8.3135 8.9701 9.1145 10.4083 10.4319 k = 0.3333 0.5774 0.1111 ( 3297 PWs) bands (ev): -14.8997 -14.8997 -10.1020 -10.0331 -10.0152 -9.9996 -0.0878 -0.0870 0.8853 0.8905 1.1265 1.1475 1.1629 1.1827 4.0010 4.0366 4.1362 4.1743 6.6134 6.6213 6.7981 6.8314 7.2139 7.2199 7.5429 7.5485 8.1063 8.2686 8.9775 9.1193 10.3842 10.4084 k = 0.3333 0.5774 0.1235 ( 3285 PWs) bands (ev): -14.8992 -14.8992 -10.1037 -10.0346 -10.0176 -10.0011 -0.0824 -0.0815 0.8799 0.8854 1.1319 1.1526 1.1701 1.1896 4.0039 4.0396 4.1472 4.1865 6.5657 6.5741 6.7755 6.8095 7.2088 7.2148 7.5723 7.5787 8.0711 8.2327 8.9783 9.1175 10.3614 10.3860 k = 0.3333 0.5774 0.1358 ( 3288 PWs) bands (ev): -14.8987 -14.8987 -10.1055 -10.0362 -10.0199 -10.0029 -0.0766 -0.0756 0.8743 0.8801 1.1379 1.1583 1.1773 1.1965 4.0081 4.0441 4.1578 4.1982 6.5189 6.5277 6.7540 6.7887 7.1964 7.2009 7.6003 7.6074 8.0471 8.2067 8.9730 9.1094 10.3402 10.3648 k = 0.3333 0.5774 0.1482 ( 3288 PWs) bands (ev): -14.8982 -14.8982 -10.1073 -10.0379 -10.0222 -10.0048 -0.0706 -0.0695 0.8685 0.8744 1.1444 1.1644 1.1845 1.2034 4.0135 4.0498 4.1677 4.2091 6.4734 6.4825 6.7339 6.7692 7.1765 7.1785 7.6266 7.6343 8.0344 8.1911 8.9621 9.0958 10.3207 10.3451 k = 0.3333 0.5774 0.1605 ( 3285 PWs) bands (ev): -14.8977 -14.8976 -10.1091 -10.0397 -10.0244 -10.0068 -0.0644 -0.0633 0.8626 0.8686 1.1512 1.1710 1.1916 1.2101 4.0200 4.0569 4.1767 4.2192 6.4297 6.4388 6.7153 6.7511 7.1483 7.1499 7.6514 7.6595 8.0327 8.1856 8.9462 9.0772 10.3029 10.3269 k = 0.3333 0.5774 0.1729 ( 3285 PWs) bands (ev): -14.8971 -14.8971 -10.1109 -10.0415 -10.0265 -10.0090 -0.0581 -0.0569 0.8567 0.8626 1.1584 1.1779 1.1984 1.2165 4.0277 4.0651 4.1848 4.2281 6.3880 6.3970 6.6982 6.7346 7.1119 7.1177 7.6745 7.6828 8.0407 8.1895 8.9259 9.0543 10.2869 10.3102 k = 0.3333 0.5774 0.1852 ( 3291 PWs) bands (ev): -14.8966 -14.8965 -10.1126 -10.0433 -10.0284 -10.0113 -0.0518 -0.0506 0.8508 0.8566 1.1656 1.1850 1.2049 1.2226 4.0365 4.0745 4.1917 4.2358 6.3486 6.3574 6.6829 6.7197 7.0711 7.0811 7.6958 7.7042 8.0570 8.2016 8.9016 9.0276 10.2726 10.2949 k = 0.3333 0.5774 0.1976 ( 3297 PWs) bands (ev): -14.8961 -14.8960 -10.1143 -10.0450 -10.0301 -10.0137 -0.0456 -0.0445 0.8450 0.8507 1.1729 1.1922 1.2110 1.2282 4.0463 4.0850 4.1972 4.2420 6.3119 6.3203 6.6695 6.7067 7.0276 7.0418 7.7154 7.7236 8.0800 8.2208 8.8739 8.9977 10.2600 10.2811 k = 0.3333 0.5774 0.2099 ( 3297 PWs) bands (ev): -14.8956 -14.8955 -10.1159 -10.0467 -10.0316 -10.0161 -0.0396 -0.0385 0.8395 0.8449 1.1802 1.1994 1.2167 1.2334 4.0569 4.0964 4.2013 4.2467 6.2779 6.2859 6.6582 6.6957 6.9831 7.0011 7.7333 7.7412 8.1083 8.2458 8.8433 8.9649 10.2490 10.2687 k = 0.3333 0.5774 0.2223 ( 3300 PWs) bands (ev): -14.8951 -14.8951 -10.1173 -10.0483 -10.0329 -10.0185 -0.0339 -0.0328 0.8343 0.8394 1.1872 1.2064 1.2218 1.2379 4.0683 4.1086 4.2038 4.2498 6.2470 6.2544 6.6491 6.6868 6.9388 6.9602 7.7494 7.7568 8.1408 8.2755 8.8101 8.9297 10.2396 10.2577 k = 0.3333 0.5774 0.2346 ( 3306 PWs) bands (ev): -14.8947 -14.8946 -10.1187 -10.0498 -10.0339 -10.0208 -0.0286 -0.0275 0.8295 0.8341 1.1939 1.2132 1.2262 1.2417 4.0803 4.1214 4.2047 4.2510 6.2194 6.2260 6.6424 6.6803 6.8960 6.9203 7.7637 7.7705 8.1764 8.3091 8.7749 8.8925 10.2316 10.2479 k = 0.3333 0.5774 0.2470 ( 3300 PWs) bands (ev): -14.8943 -14.8943 -10.1198 -10.0512 -10.0346 -10.0231 -0.0237 -0.0228 0.8252 0.8294 1.2001 1.2197 1.2300 1.2449 4.0928 4.1346 4.2040 4.2505 6.1952 6.2010 6.6384 6.6763 6.8552 6.8821 7.7762 7.7822 8.2143 8.3457 8.7379 8.8536 10.2251 10.2394 k = 0.3333 0.5774 0.2593 ( 3300 PWs) bands (ev): -14.8940 -14.8939 -10.1208 -10.0524 -10.0351 -10.0252 -0.0194 -0.0186 0.8215 0.8251 1.2058 1.2258 1.2332 1.2472 4.1054 4.1481 4.2015 4.2481 6.1745 6.1795 6.6372 6.6750 6.8173 6.8463 7.7868 7.7921 8.2538 8.3847 8.6997 8.8132 10.2199 10.2321 k = 0.3333 0.5774 0.2717 ( 3306 PWs) bands (ev): -14.8937 -14.8937 -10.1217 -10.0534 -10.0353 -10.0272 -0.0158 -0.0151 0.8184 0.8214 1.2107 1.2313 1.2356 1.2488 4.1182 4.1616 4.1974 4.2440 6.1575 6.1616 6.6390 6.6767 6.7827 6.8134 7.7957 7.8000 8.2941 8.4255 8.6607 8.7716 10.2160 10.2259 k = 0.3333 0.5774 0.2840 ( 3294 PWs) bands (ev): -14.8934 -14.8934 -10.1223 -10.0542 -10.0352 -10.0290 -0.0128 -0.0123 0.8161 0.8183 1.2148 1.2362 1.2374 1.2495 4.1307 4.1750 4.1917 4.2381 6.1443 6.1474 6.6440 6.6815 6.7516 6.7837 7.8027 7.8060 8.3343 8.4676 8.6216 8.7291 10.2133 10.2208 k = 0.3333 0.5774 0.2964 ( 3282 PWs) bands (ev): -14.8933 -14.8933 -10.1228 -10.0547 -10.0348 -10.0307 -0.0106 -0.0103 0.8145 0.8160 1.2179 1.2385 1.2404 1.2494 4.1429 4.1845 4.1879 4.2307 6.1350 6.1371 6.6524 6.6896 6.7244 6.7576 7.8079 7.8101 8.3727 8.5107 8.5841 8.6859 10.2118 10.2168 k = 0.3333 0.5774 0.3087 ( 3282 PWs) bands (ev): -14.8932 -14.8932 -10.1231 -10.0551 -10.0342 -10.0321 -0.0093 -0.0091 0.8136 0.8144 1.2198 1.2392 1.2438 1.2484 4.1542 4.1762 4.2001 4.2217 6.1296 6.1307 6.6641 6.7012 6.7013 6.7351 7.8113 7.8124 8.4052 8.5522 8.5543 8.6422 10.2114 10.2139 k = 0.3333 0.5774 0.3211 ( 3282 PWs) bands (ev): -14.8931 -14.8931 -10.1232 -10.0552 -10.0333 -10.0333 -0.0088 -0.0088 0.8136 0.8136 1.2205 1.2394 1.2465 1.2465 4.1619 4.1695 4.2115 4.2115 6.1282 6.1282 6.6752 6.6863 6.7163 6.7163 7.8128 7.8128 8.4200 8.5377 8.5983 8.5983 10.2121 10.2121 Writing output data file La2O3.save init_run : 0.28s CPU 0.56s WALL ( 1 calls) electrons : 327.60s CPU 331.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.04s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 327.59s CPU 331.22s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 343 calls) cegterg : 313.75s CPU 317.01s WALL ( 1214 calls) Called by sum_band: Called by *egterg: h_psi : 208.32s CPU 219.85s WALL ( 23260 calls) s_psi : 5.55s CPU 5.80s WALL ( 23260 calls) g_psi : 0.37s CPU 0.51s WALL ( 21703 calls) cdiaghg : 76.15s CPU 70.64s WALL ( 22046 calls) cegterg:over : 13.53s CPU 12.75s WALL ( 21703 calls) cegterg:upda : 2.31s CPU 5.22s WALL ( 21703 calls) cegterg:last : 2.78s CPU 4.30s WALL ( 4092 calls) Called by h_psi: h_psi:vloc : 193.51s CPU 201.92s WALL ( 23260 calls) h_psi:vnl : 14.75s CPU 17.65s WALL ( 23260 calls) add_vuspsi : 7.31s CPU 8.26s WALL ( 23260 calls) General routines calbec : 7.41s CPU 9.33s WALL ( 23260 calls) fft : 0.03s CPU 0.06s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 190.14s CPU 193.19s WALL ( 1590256 calls) interpolate : 0.01s CPU 0.01s WALL ( 4 calls) davcio : 0.03s CPU 0.12s WALL ( 686 calls) Parallel routines fft_scatter : 169.77s CPU 134.23s WALL ( 1590279 calls) PWSCF : 5m42.65s CPU 5m49.90s WALL This run was terminated on: 14: 9:13 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=