Program PWSCF v.5.1.1 starts on 27Aug2015 at 13:12:34 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: ./TlSb.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 28 21 6 695 445 71 Max 29 22 7 700 460 75 Sum 1369 1027 301 33487 21595 3479 bravais-lattice index = 14 lattice parameter (alat) = 9.0757 a.u. unit-cell volume = 528.6029 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.075729 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v 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 3s_v -3s_v 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 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 314 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0061420 0.0086861), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0122841 0.0173723), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0184261 0.0260584), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0245681 0.0347445), wk = 0.0031847 k( 6) = ( 0.0531915 -0.0307101 0.0434307), wk = 0.0031847 k( 7) = ( 0.0638298 -0.0368521 0.0521168), wk = 0.0031847 k( 8) = ( 0.0744681 -0.0429942 0.0608029), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0491362 0.0694891), wk = 0.0031847 k( 10) = ( 0.0957447 -0.0552782 0.0781752), wk = 0.0031847 k( 11) = ( 0.1063830 -0.0614202 0.0868613), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0675623 0.0955475), wk = 0.0031847 k( 13) = ( 0.1276596 -0.0737043 0.1042336), wk = 0.0031847 k( 14) = ( 0.1382979 -0.0798463 0.1129197), wk = 0.0031847 k( 15) = ( 0.1489362 -0.0859883 0.1216059), wk = 0.0031847 k( 16) = ( 0.1595745 -0.0921304 0.1302920), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0982724 0.1389781), wk = 0.0031847 k( 18) = ( 0.1808511 -0.1044144 0.1476643), wk = 0.0031847 k( 19) = ( 0.1914894 -0.1105564 0.1563504), wk = 0.0031847 k( 20) = ( 0.2021277 -0.1166985 0.1650365), wk = 0.0031847 k( 21) = ( 0.2127660 -0.1228405 0.1737227), wk = 0.0031847 k( 22) = ( 0.2234043 -0.1289825 0.1824088), wk = 0.0031847 k( 23) = ( 0.2340425 -0.1351245 0.1910949), wk = 0.0031847 k( 24) = ( 0.2446809 -0.1412666 0.1997811), wk = 0.0031847 k( 25) = ( 0.2553191 -0.1474086 0.2084672), wk = 0.0031847 k( 26) = ( 0.2659574 -0.1535506 0.2171533), wk = 0.0031847 k( 27) = ( 0.2765957 -0.1596926 0.2258395), wk = 0.0031847 k( 28) = ( 0.2872340 -0.1658347 0.2345256), wk = 0.0031847 k( 29) = ( 0.2978723 -0.1719767 0.2432117), wk = 0.0031847 k( 30) = ( 0.3085106 -0.1781187 0.2518979), wk = 0.0031847 k( 31) = ( 0.3191489 -0.1842607 0.2605840), wk = 0.0031847 k( 32) = ( 0.3297872 -0.1904027 0.2692701), wk = 0.0031847 k( 33) = ( 0.3404255 -0.1965448 0.2779563), wk = 0.0031847 k( 34) = ( 0.3510638 -0.2026868 0.2866424), wk = 0.0031847 k( 35) = ( 0.3617021 -0.2088288 0.2953286), wk = 0.0031847 k( 36) = ( 0.3723404 -0.2149708 0.3040147), wk = 0.0031847 k( 37) = ( 0.3829787 -0.2211129 0.3127008), wk = 0.0031847 k( 38) = ( 0.3936170 -0.2272549 0.3213870), wk = 0.0031847 k( 39) = ( 0.4042553 -0.2333969 0.3300731), wk = 0.0031847 k( 40) = ( 0.4148936 -0.2395389 0.3387592), wk = 0.0031847 k( 41) = ( 0.4255319 -0.2456810 0.3474453), wk = 0.0031847 k( 42) = ( 0.4361702 -0.2518230 0.3561315), wk = 0.0031847 k( 43) = ( 0.4468085 -0.2579650 0.3648176), wk = 0.0031847 k( 44) = ( 0.4574468 -0.2641070 0.3735038), wk = 0.0031847 k( 45) = ( 0.4680851 -0.2702491 0.3821899), wk = 0.0031847 k( 46) = ( 0.4787234 -0.2763911 0.3908760), wk = 0.0031847 k( 47) = ( 0.4893617 -0.2825331 0.3995622), wk = 0.0031847 k( 48) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 k( 50) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031847 k( 51) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031847 k( 52) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031847 k( 53) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031847 k( 54) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031847 k( 55) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031847 k( 56) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031847 k( 57) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031847 k( 58) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031847 k( 59) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031847 k( 60) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031847 k( 61) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031847 k( 62) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031847 k( 63) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031847 k( 64) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031847 k( 65) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031847 k( 66) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031847 k( 67) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031847 k( 68) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031847 k( 69) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031847 k( 70) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031847 k( 71) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031847 k( 72) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031847 k( 73) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 75) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031847 k( 76) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031847 k( 77) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031847 k( 78) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031847 k( 79) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031847 k( 80) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031847 k( 81) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031847 k( 82) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031847 k( 83) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031847 k( 84) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031847 k( 85) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031847 k( 86) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031847 k( 87) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031847 k( 88) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031847 k( 89) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031847 k( 90) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031847 k( 91) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 93) = ( 0.3675000 0.2121762 0.6001250), wk = 0.0031847 k( 94) = ( 0.3600000 0.2078461 0.5878775), wk = 0.0031847 k( 95) = ( 0.3525000 0.2035160 0.5756301), wk = 0.0031847 k( 96) = ( 0.3450000 0.1991858 0.5633826), wk = 0.0031847 k( 97) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0031847 k( 98) = ( 0.3300000 0.1905256 0.5388877), wk = 0.0031847 k( 99) = ( 0.3225000 0.1861955 0.5266403), wk = 0.0031847 k( 100) = ( 0.3150000 0.1818653 0.5143928), wk = 0.0031847 k( 101) = ( 0.3075000 0.1775352 0.5021454), wk = 0.0031847 k( 102) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0031847 k( 103) = ( 0.2925000 0.1688750 0.4776505), wk = 0.0031847 k( 104) = ( 0.2850000 0.1645448 0.4654031), wk = 0.0031847 k( 105) = ( 0.2775000 0.1602147 0.4531556), wk = 0.0031847 k( 106) = ( 0.2700000 0.1558846 0.4409082), wk = 0.0031847 k( 107) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0031847 k( 108) = ( 0.2550000 0.1472243 0.4164133), wk = 0.0031847 k( 109) = ( 0.2475000 0.1428942 0.4041658), wk = 0.0031847 k( 110) = ( 0.2400000 0.1385641 0.3919184), wk = 0.0031847 k( 111) = ( 0.2325000 0.1342339 0.3796709), wk = 0.0031847 k( 112) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0031847 k( 113) = ( 0.2175000 0.1255737 0.3551760), wk = 0.0031847 k( 114) = ( 0.2100000 0.1212436 0.3429286), wk = 0.0031847 k( 115) = ( 0.2025000 0.1169134 0.3306811), wk = 0.0031847 k( 116) = ( 0.1950000 0.1125833 0.3184337), wk = 0.0031847 k( 117) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0031847 k( 118) = ( 0.1800000 0.1039230 0.2939388), wk = 0.0031847 k( 119) = ( 0.1725000 0.0995929 0.2816913), wk = 0.0031847 k( 120) = ( 0.1650000 0.0952628 0.2694439), wk = 0.0031847 k( 121) = ( 0.1575000 0.0909327 0.2571964), wk = 0.0031847 k( 122) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0031847 k( 123) = ( 0.1425000 0.0822724 0.2327015), wk = 0.0031847 k( 124) = ( 0.1350000 0.0779423 0.2204541), wk = 0.0031847 k( 125) = ( 0.1275000 0.0736122 0.2082066), wk = 0.0031847 k( 126) = ( 0.1200000 0.0692820 0.1959592), wk = 0.0031847 k( 127) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0031847 k( 128) = ( 0.1050000 0.0606218 0.1714643), wk = 0.0031847 k( 129) = ( 0.0975000 0.0562917 0.1592168), wk = 0.0031847 k( 130) = ( 0.0900000 0.0519615 0.1469694), wk = 0.0031847 k( 131) = ( 0.0825000 0.0476314 0.1347219), wk = 0.0031847 k( 132) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0031847 k( 133) = ( 0.0675000 0.0389711 0.1102270), wk = 0.0031847 k( 134) = ( 0.0600000 0.0346410 0.0979796), wk = 0.0031847 k( 135) = ( 0.0525000 0.0303109 0.0857321), wk = 0.0031847 k( 136) = ( 0.0450000 0.0259808 0.0734847), wk = 0.0031847 k( 137) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0031847 k( 138) = ( 0.0300000 0.0173205 0.0489898), wk = 0.0031847 k( 139) = ( 0.0225000 0.0129904 0.0367423), wk = 0.0031847 k( 140) = ( 0.0150000 0.0086603 0.0244949), wk = 0.0031847 k( 141) = ( 0.0075000 0.0043301 0.0122474), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031847 k( 145) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031847 k( 146) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031847 k( 147) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031847 k( 148) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031847 k( 149) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031847 k( 150) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031847 k( 151) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031847 k( 152) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031847 k( 153) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031847 k( 154) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031847 k( 155) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031847 k( 156) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031847 k( 157) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031847 k( 158) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031847 k( 159) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031847 k( 160) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031847 k( 161) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031847 k( 162) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031847 k( 163) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031847 k( 164) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031847 k( 165) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031847 k( 166) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031847 k( 167) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031847 k( 168) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031847 k( 169) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031847 k( 170) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031847 k( 171) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031847 k( 172) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031847 k( 173) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031847 k( 174) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031847 k( 175) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031847 k( 176) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031847 k( 177) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031847 k( 178) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031847 k( 179) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031847 k( 180) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031847 k( 181) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031847 k( 182) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031847 k( 183) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031847 k( 184) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 185) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 186) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031847 k( 187) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031847 k( 188) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031847 k( 189) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031847 k( 190) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031847 k( 191) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031847 k( 192) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031847 k( 193) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031847 k( 194) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031847 k( 195) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031847 k( 196) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031847 k( 197) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031847 k( 198) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031847 k( 199) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031847 k( 200) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031847 k( 201) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031847 k( 202) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031847 k( 203) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031847 k( 204) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031847 k( 205) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031847 k( 206) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031847 k( 207) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031847 k( 208) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031847 k( 209) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031847 k( 210) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031847 k( 211) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031847 k( 212) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031847 k( 213) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031847 k( 214) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 215) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 216) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031847 k( 217) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031847 k( 218) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031847 k( 219) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031847 k( 220) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031847 k( 221) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031847 k( 222) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031847 k( 223) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031847 k( 224) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031847 k( 225) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031847 k( 226) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031847 k( 227) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031847 k( 228) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031847 k( 229) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031847 k( 230) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031847 k( 231) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031847 k( 232) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 233) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031847 k( 234) = ( 0.5000000 0.0087477 0.6000013), wk = 0.0031847 k( 235) = ( 0.5000000 0.0174955 0.5876301), wk = 0.0031847 k( 236) = ( 0.5000000 0.0262432 0.5752590), wk = 0.0031847 k( 237) = ( 0.5000000 0.0349909 0.5628878), wk = 0.0031847 k( 238) = ( 0.5000000 0.0437387 0.5505166), wk = 0.0031847 k( 239) = ( 0.5000000 0.0524864 0.5381455), wk = 0.0031847 k( 240) = ( 0.5000000 0.0612341 0.5257743), wk = 0.0031847 k( 241) = ( 0.5000000 0.0699819 0.5134032), wk = 0.0031847 k( 242) = ( 0.5000000 0.0787296 0.5010320), wk = 0.0031847 k( 243) = ( 0.5000000 0.0874773 0.4886608), wk = 0.0031847 k( 244) = ( 0.5000000 0.0962250 0.4762897), wk = 0.0031847 k( 245) = ( 0.5000000 0.1049728 0.4639185), wk = 0.0031847 k( 246) = ( 0.5000000 0.1137205 0.4515473), wk = 0.0031847 k( 247) = ( 0.5000000 0.1224682 0.4391762), wk = 0.0031847 k( 248) = ( 0.5000000 0.1312160 0.4268050), wk = 0.0031847 k( 249) = ( 0.5000000 0.1399637 0.4144339), wk = 0.0031847 k( 250) = ( 0.5000000 0.1487114 0.4020627), wk = 0.0031847 k( 251) = ( 0.5000000 0.1574592 0.3896915), wk = 0.0031847 k( 252) = ( 0.5000000 0.1662069 0.3773204), wk = 0.0031847 k( 253) = ( 0.5000000 0.1749546 0.3649492), wk = 0.0031847 k( 254) = ( 0.5000000 0.1837024 0.3525781), wk = 0.0031847 k( 255) = ( 0.5000000 0.1924501 0.3402069), wk = 0.0031847 k( 256) = ( 0.5000000 0.2011978 0.3278358), wk = 0.0031847 k( 257) = ( 0.5000000 0.2099456 0.3154646), wk = 0.0031847 k( 258) = ( 0.5000000 0.2186933 0.3030934), wk = 0.0031847 k( 259) = ( 0.5000000 0.2274410 0.2907223), wk = 0.0031847 k( 260) = ( 0.5000000 0.2361887 0.2783511), wk = 0.0031847 k( 261) = ( 0.5000000 0.2449365 0.2659800), wk = 0.0031847 k( 262) = ( 0.5000000 0.2536842 0.2536088), wk = 0.0031847 k( 263) = ( 0.5000000 0.2624319 0.2412376), wk = 0.0031847 k( 264) = ( 0.5000000 0.2711797 0.2288665), wk = 0.0031847 k( 265) = ( 0.5000000 0.2799274 0.2164953), wk = 0.0031847 k( 266) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 267) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031847 k( 268) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031847 k( 269) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031847 k( 270) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031847 k( 271) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031847 k( 272) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031847 k( 273) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031847 k( 274) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031847 k( 275) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031847 k( 276) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031847 k( 277) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031847 k( 278) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031847 k( 279) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031847 k( 280) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031847 k( 281) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031847 k( 282) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031847 k( 283) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031847 k( 284) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031847 k( 285) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031847 k( 286) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031847 k( 287) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031847 k( 288) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031847 k( 289) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031847 k( 290) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031847 k( 291) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031847 k( 292) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031847 k( 293) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031847 k( 294) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031847 k( 295) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031847 k( 296) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031847 k( 297) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031847 k( 298) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031847 k( 299) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031847 k( 300) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031847 k( 301) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031847 k( 302) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031847 k( 303) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031847 k( 304) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031847 k( 305) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031847 k( 306) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031847 k( 307) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031847 k( 308) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031847 k( 309) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031847 k( 310) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031847 k( 311) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031847 k( 312) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031847 k( 313) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031847 k( 314) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031847 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 2) = ( 0.0106383 -0.0000000 0.0106383), wk = 0.0031847 k( 3) = ( 0.0212766 -0.0000000 0.0212766), wk = 0.0031847 k( 4) = ( 0.0319149 -0.0000000 0.0319149), wk = 0.0031847 k( 5) = ( 0.0425532 -0.0000000 0.0425532), wk = 0.0031847 k( 6) = ( 0.0531915 0.0000000 0.0531915), wk = 0.0031847 k( 7) = ( 0.0638298 0.0000000 0.0638298), wk = 0.0031847 k( 8) = ( 0.0744681 0.0000000 0.0744681), wk = 0.0031847 k( 9) = ( 0.0851064 -0.0000000 0.0851064), wk = 0.0031847 k( 10) = ( 0.0957447 0.0000000 0.0957447), wk = 0.0031847 k( 11) = ( 0.1063830 0.0000000 0.1063830), wk = 0.0031847 k( 12) = ( 0.1170213 -0.0000000 0.1170213), wk = 0.0031847 k( 13) = ( 0.1276596 0.0000000 0.1276596), wk = 0.0031847 k( 14) = ( 0.1382979 0.0000000 0.1382979), wk = 0.0031847 k( 15) = ( 0.1489362 0.0000000 0.1489362), wk = 0.0031847 k( 16) = ( 0.1595745 0.0000000 0.1595745), wk = 0.0031847 k( 17) = ( 0.1702128 -0.0000000 0.1702128), wk = 0.0031847 k( 18) = ( 0.1808511 -0.0000000 0.1808511), wk = 0.0031847 k( 19) = ( 0.1914894 0.0000000 0.1914894), wk = 0.0031847 k( 20) = ( 0.2021277 0.0000000 0.2021277), wk = 0.0031847 k( 21) = ( 0.2127660 0.0000000 0.2127660), wk = 0.0031847 k( 22) = ( 0.2234043 0.0000000 0.2234043), wk = 0.0031847 k( 23) = ( 0.2340425 -0.0000000 0.2340425), wk = 0.0031847 k( 24) = ( 0.2446809 0.0000000 0.2446809), wk = 0.0031847 k( 25) = ( 0.2553191 0.0000000 0.2553191), wk = 0.0031847 k( 26) = ( 0.2659574 0.0000000 0.2659575), wk = 0.0031847 k( 27) = ( 0.2765957 0.0000000 0.2765957), wk = 0.0031847 k( 28) = ( 0.2872340 0.0000000 0.2872340), wk = 0.0031847 k( 29) = ( 0.2978723 0.0000000 0.2978723), wk = 0.0031847 k( 30) = ( 0.3085106 0.0000000 0.3085106), wk = 0.0031847 k( 31) = ( 0.3191489 0.0000000 0.3191489), wk = 0.0031847 k( 32) = ( 0.3297872 0.0000000 0.3297872), wk = 0.0031847 k( 33) = ( 0.3404255 0.0000000 0.3404255), wk = 0.0031847 k( 34) = ( 0.3510638 0.0000000 0.3510638), wk = 0.0031847 k( 35) = ( 0.3617021 0.0000000 0.3617021), wk = 0.0031847 k( 36) = ( 0.3723404 -0.0000000 0.3723404), wk = 0.0031847 k( 37) = ( 0.3829787 0.0000000 0.3829787), wk = 0.0031847 k( 38) = ( 0.3936170 0.0000000 0.3936170), wk = 0.0031847 k( 39) = ( 0.4042553 0.0000000 0.4042553), wk = 0.0031847 k( 40) = ( 0.4148936 0.0000000 0.4148936), wk = 0.0031847 k( 41) = ( 0.4255319 0.0000000 0.4255319), wk = 0.0031847 k( 42) = ( 0.4361702 0.0000000 0.4361702), wk = 0.0031847 k( 43) = ( 0.4468085 0.0000000 0.4468085), wk = 0.0031847 k( 44) = ( 0.4574468 0.0000000 0.4574468), wk = 0.0031847 k( 45) = ( 0.4680851 0.0000000 0.4680851), wk = 0.0031847 k( 46) = ( 0.4787234 0.0000000 0.4787234), wk = 0.0031847 k( 47) = ( 0.4893617 0.0000000 0.4893617), wk = 0.0031847 k( 48) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 k( 50) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031847 k( 51) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031847 k( 52) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031847 k( 53) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031847 k( 54) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031847 k( 55) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031847 k( 56) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031847 k( 57) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031847 k( 58) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031847 k( 59) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031847 k( 60) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031847 k( 61) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031847 k( 62) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031847 k( 63) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031847 k( 64) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031847 k( 65) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031847 k( 66) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031847 k( 67) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031847 k( 68) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031847 k( 69) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031847 k( 70) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031847 k( 71) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031847 k( 72) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031847 k( 73) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 75) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031847 k( 76) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031847 k( 77) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031847 k( 78) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031847 k( 79) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031847 k( 80) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031847 k( 81) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031847 k( 82) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031847 k( 83) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031847 k( 84) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031847 k( 85) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031847 k( 86) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031847 k( 87) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031847 k( 88) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031847 k( 89) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031847 k( 90) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031847 k( 91) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 93) = ( 0.3675000 0.3675000 0.7350000), wk = 0.0031847 k( 94) = ( 0.3600000 0.3600000 0.7200000), wk = 0.0031847 k( 95) = ( 0.3525000 0.3525000 0.7050000), wk = 0.0031847 k( 96) = ( 0.3450000 0.3450000 0.6900000), wk = 0.0031847 k( 97) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0031847 k( 98) = ( 0.3300000 0.3300000 0.6600000), wk = 0.0031847 k( 99) = ( 0.3225000 0.3225000 0.6450000), wk = 0.0031847 k( 100) = ( 0.3150000 0.3150000 0.6300000), wk = 0.0031847 k( 101) = ( 0.3075000 0.3075000 0.6150000), wk = 0.0031847 k( 102) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0031847 k( 103) = ( 0.2925000 0.2925000 0.5850000), wk = 0.0031847 k( 104) = ( 0.2850000 0.2850000 0.5700000), wk = 0.0031847 k( 105) = ( 0.2775000 0.2775000 0.5550000), wk = 0.0031847 k( 106) = ( 0.2700000 0.2700000 0.5400000), wk = 0.0031847 k( 107) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0031847 k( 108) = ( 0.2550000 0.2550000 0.5100000), wk = 0.0031847 k( 109) = ( 0.2475000 0.2475000 0.4950000), wk = 0.0031847 k( 110) = ( 0.2400000 0.2400000 0.4800000), wk = 0.0031847 k( 111) = ( 0.2325000 0.2325000 0.4650000), wk = 0.0031847 k( 112) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0031847 k( 113) = ( 0.2175000 0.2175000 0.4350000), wk = 0.0031847 k( 114) = ( 0.2100000 0.2100000 0.4200000), wk = 0.0031847 k( 115) = ( 0.2025000 0.2025000 0.4050000), wk = 0.0031847 k( 116) = ( 0.1950000 0.1950000 0.3900000), wk = 0.0031847 k( 117) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0031847 k( 118) = ( 0.1800000 0.1800000 0.3600000), wk = 0.0031847 k( 119) = ( 0.1725000 0.1725000 0.3450000), wk = 0.0031847 k( 120) = ( 0.1650000 0.1650000 0.3300000), wk = 0.0031847 k( 121) = ( 0.1575000 0.1575000 0.3150000), wk = 0.0031847 k( 122) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0031847 k( 123) = ( 0.1425000 0.1425000 0.2850000), wk = 0.0031847 k( 124) = ( 0.1350000 0.1350000 0.2700000), wk = 0.0031847 k( 125) = ( 0.1275000 0.1275000 0.2550000), wk = 0.0031847 k( 126) = ( 0.1200000 0.1200000 0.2400000), wk = 0.0031847 k( 127) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0031847 k( 128) = ( 0.1050000 0.1050000 0.2100000), wk = 0.0031847 k( 129) = ( 0.0975000 0.0975000 0.1950000), wk = 0.0031847 k( 130) = ( 0.0900000 0.0900000 0.1800000), wk = 0.0031847 k( 131) = ( 0.0825000 0.0825000 0.1650000), wk = 0.0031847 k( 132) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0031847 k( 133) = ( 0.0675000 0.0675000 0.1350000), wk = 0.0031847 k( 134) = ( 0.0600000 0.0600000 0.1200000), wk = 0.0031847 k( 135) = ( 0.0525000 0.0525000 0.1050000), wk = 0.0031847 k( 136) = ( 0.0450000 0.0450000 0.0900000), wk = 0.0031847 k( 137) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0031847 k( 138) = ( 0.0300000 0.0300000 0.0600000), wk = 0.0031847 k( 139) = ( 0.0225000 0.0225000 0.0450000), wk = 0.0031847 k( 140) = ( 0.0150000 0.0150000 0.0300000), wk = 0.0031847 k( 141) = ( 0.0075000 0.0075000 0.0150000), wk = 0.0031847 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031847 k( 144) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031847 k( 145) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031847 k( 146) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031847 k( 147) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031847 k( 148) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031847 k( 149) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031847 k( 150) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0031847 k( 151) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031847 k( 152) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031847 k( 153) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031847 k( 154) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031847 k( 155) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031847 k( 156) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031847 k( 157) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031847 k( 158) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031847 k( 159) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031847 k( 160) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031847 k( 161) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031847 k( 162) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031847 k( 163) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031847 k( 164) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031847 k( 165) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031847 k( 166) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031847 k( 167) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031847 k( 168) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031847 k( 169) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031847 k( 170) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031847 k( 171) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031847 k( 172) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031847 k( 173) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031847 k( 174) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031847 k( 175) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031847 k( 176) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031847 k( 177) = ( 0.4146341 0.4146341 0.4146342), wk = 0.0031847 k( 178) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031847 k( 179) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031847 k( 180) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031847 k( 181) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031847 k( 182) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031847 k( 183) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031847 k( 184) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 185) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 186) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031847 k( 187) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031847 k( 188) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031847 k( 189) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031847 k( 190) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031847 k( 191) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031847 k( 192) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031847 k( 193) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031847 k( 194) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031847 k( 195) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031847 k( 196) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031847 k( 197) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031847 k( 198) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031847 k( 199) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031847 k( 200) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031847 k( 201) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031847 k( 202) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031847 k( 203) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031847 k( 204) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031847 k( 205) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031847 k( 206) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031847 k( 207) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031847 k( 208) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031847 k( 209) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031847 k( 210) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031847 k( 211) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031847 k( 212) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031847 k( 213) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031847 k( 214) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 215) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 216) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031847 k( 217) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031847 k( 218) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031847 k( 219) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031847 k( 220) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031847 k( 221) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031847 k( 222) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031847 k( 223) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031847 k( 224) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031847 k( 225) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031847 k( 226) = ( 0.5441177 0.2500000 0.7058824), wk = 0.0031847 k( 227) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031847 k( 228) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031847 k( 229) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031847 k( 230) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031847 k( 231) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031847 k( 232) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 233) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031847 k( 234) = ( 0.5000000 0.2575758 0.7424242), wk = 0.0031847 k( 235) = ( 0.5000000 0.2651515 0.7348485), wk = 0.0031847 k( 236) = ( 0.5000000 0.2727273 0.7272727), wk = 0.0031847 k( 237) = ( 0.5000000 0.2803030 0.7196970), wk = 0.0031847 k( 238) = ( 0.5000000 0.2878788 0.7121212), wk = 0.0031847 k( 239) = ( 0.5000000 0.2954546 0.7045455), wk = 0.0031847 k( 240) = ( 0.5000000 0.3030303 0.6969697), wk = 0.0031847 k( 241) = ( 0.5000000 0.3106061 0.6893939), wk = 0.0031847 k( 242) = ( 0.5000000 0.3181818 0.6818182), wk = 0.0031847 k( 243) = ( 0.5000000 0.3257576 0.6742424), wk = 0.0031847 k( 244) = ( 0.5000000 0.3333333 0.6666667), wk = 0.0031847 k( 245) = ( 0.5000000 0.3409091 0.6590909), wk = 0.0031847 k( 246) = ( 0.5000000 0.3484849 0.6515152), wk = 0.0031847 k( 247) = ( 0.5000000 0.3560606 0.6439394), wk = 0.0031847 k( 248) = ( 0.5000000 0.3636364 0.6363636), wk = 0.0031847 k( 249) = ( 0.5000000 0.3712121 0.6287879), wk = 0.0031847 k( 250) = ( 0.5000000 0.3787879 0.6212121), wk = 0.0031847 k( 251) = ( 0.5000000 0.3863636 0.6136364), wk = 0.0031847 k( 252) = ( 0.5000000 0.3939394 0.6060606), wk = 0.0031847 k( 253) = ( 0.5000000 0.4015152 0.5984848), wk = 0.0031847 k( 254) = ( 0.5000000 0.4090909 0.5909091), wk = 0.0031847 k( 255) = ( 0.5000000 0.4166667 0.5833333), wk = 0.0031847 k( 256) = ( 0.5000000 0.4242424 0.5757576), wk = 0.0031847 k( 257) = ( 0.5000000 0.4318182 0.5681818), wk = 0.0031847 k( 258) = ( 0.5000000 0.4393939 0.5606061), wk = 0.0031847 k( 259) = ( 0.5000000 0.4469697 0.5530303), wk = 0.0031847 k( 260) = ( 0.5000000 0.4545455 0.5454545), wk = 0.0031847 k( 261) = ( 0.5000000 0.4621212 0.5378788), wk = 0.0031847 k( 262) = ( 0.5000000 0.4696970 0.5303030), wk = 0.0031847 k( 263) = ( 0.5000000 0.4772727 0.5227273), wk = 0.0031847 k( 264) = ( 0.5000000 0.4848485 0.5151515), wk = 0.0031847 k( 265) = ( 0.5000000 0.4924242 0.5075758), wk = 0.0031847 k( 266) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 267) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031847 k( 268) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031847 k( 269) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031847 k( 270) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031847 k( 271) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031847 k( 272) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031847 k( 273) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031847 k( 274) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031847 k( 275) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031847 k( 276) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031847 k( 277) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031847 k( 278) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031847 k( 279) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031847 k( 280) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031847 k( 281) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031847 k( 282) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031847 k( 283) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031847 k( 284) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031847 k( 285) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031847 k( 286) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031847 k( 287) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031847 k( 288) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031847 k( 289) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031847 k( 290) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031847 k( 291) = ( 0.3965517 0.3965517 0.7068966), wk = 0.0031847 k( 292) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031847 k( 293) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031847 k( 294) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031847 k( 295) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031847 k( 296) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031847 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031847 k( 298) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031847 k( 299) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031847 k( 300) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031847 k( 301) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031847 k( 302) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031847 k( 303) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031847 k( 304) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031847 k( 305) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031847 k( 306) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031847 k( 307) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031847 k( 308) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031847 k( 309) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031847 k( 310) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031847 k( 311) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0031847 k( 312) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031847 k( 313) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031847 k( 314) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031847 Dense grid: 33487 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21595 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 120, 26) NL pseudopotentials 0.06 Mb ( 60, 68) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 696) G-vector shells 0.00 Mb ( 254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 120, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./TlSb.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 42.6 secs Computing kpt #: 2 total cpu time spent up to now is 43.2 secs Computing kpt #: 3 total cpu time spent up to now is 43.9 secs Computing kpt #: 4 total cpu time spent up to now is 44.5 secs Computing kpt #: 5 total cpu time spent up to now is 44.9 secs Computing kpt #: 6 total cpu time spent up to now is 45.3 secs Computing kpt #: 7 total cpu time spent up to now is 45.7 secs Computing kpt #: 8 total cpu time spent up to now is 46.1 secs Computing kpt #: 9 total cpu time spent up to now is 46.5 secs Computing kpt #: 10 total cpu time spent up to now is 46.8 secs Computing kpt #: 11 total cpu time spent up to now is 47.1 secs Computing kpt #: 12 total cpu time spent up to now is 47.5 secs Computing kpt #: 13 total cpu time spent up to now is 47.8 secs Computing kpt #: 14 total cpu time spent up to now is 48.2 secs Computing kpt #: 15 total cpu time spent up to now is 48.5 secs Computing kpt #: 16 total cpu time spent up to now is 49.0 secs Computing kpt #: 17 total cpu time spent up to now is 49.4 secs Computing kpt #: 18 total cpu time spent up to now is 49.8 secs Computing kpt #: 19 total cpu time spent up to now is 50.2 secs Computing kpt #: 20 total cpu time spent up to now is 50.6 secs Computing kpt #: 21 total cpu time spent up to now is 50.9 secs Computing kpt #: 22 total cpu time spent up to now is 51.3 secs Computing kpt #: 23 total cpu time spent up to now is 51.7 secs Computing kpt #: 24 total cpu time spent up to now is 52.1 secs Computing kpt #: 25 total cpu time spent up to now is 52.5 secs Computing kpt #: 26 total cpu time spent up to now is 52.9 secs Computing kpt #: 27 total cpu time spent up to now is 53.4 secs Computing kpt #: 28 total cpu time spent up to now is 53.8 secs Computing kpt #: 29 total cpu time spent up to now is 54.2 secs Computing kpt #: 30 total cpu time spent up to now is 54.7 secs Computing kpt #: 31 total cpu time spent up to now is 55.3 secs Computing kpt #: 32 total cpu time spent up to now is 55.8 secs Computing kpt #: 33 total cpu time spent up to now is 56.2 secs Computing kpt #: 34 total cpu time spent up to now is 56.7 secs Computing kpt #: 35 total cpu time spent up to now is 57.2 secs Computing kpt #: 36 total cpu time spent up to now is 57.7 secs Computing kpt #: 37 total cpu time spent up to now is 58.2 secs Computing kpt #: 38 total cpu time spent up to now is 58.6 secs Computing kpt #: 39 total cpu time spent up to now is 59.1 secs Computing kpt #: 40 total cpu time spent up to now is 59.6 secs Computing kpt #: 41 total cpu time spent up to now is 60.0 secs Computing kpt #: 42 total cpu time spent up to now is 60.7 secs Computing kpt #: 43 total cpu time spent up to now is 61.2 secs Computing kpt #: 44 total cpu time spent up to now is 61.8 secs Computing kpt #: 45 total cpu time spent up to now is 62.7 secs Computing kpt #: 46 total cpu time spent up to now is 63.7 secs Computing kpt #: 47 total cpu time spent up to now is 64.1 secs Computing kpt #: 48 total cpu time spent up to now is 64.6 secs Computing kpt #: 49 total cpu time spent up to now is 65.1 secs Computing kpt #: 50 total cpu time spent up to now is 65.6 secs Computing kpt #: 51 total cpu time spent up to now is 66.1 secs Computing kpt #: 52 total cpu time spent up to now is 66.8 secs Computing kpt #: 53 total cpu time spent up to now is 67.4 secs Computing kpt #: 54 total cpu time spent up to now is 68.0 secs Computing kpt #: 55 total cpu time spent up to now is 68.6 secs Computing kpt #: 56 total cpu time spent up to now is 69.0 secs Computing kpt #: 57 total cpu time spent up to now is 69.5 secs Computing kpt #: 58 total cpu time spent up to now is 69.9 secs Computing kpt #: 59 total cpu time spent up to now is 70.4 secs Computing kpt #: 60 total cpu time spent up to now is 70.8 secs Computing kpt #: 61 total cpu time spent up to now is 71.2 secs Computing kpt #: 62 total cpu time spent up to now is 71.7 secs Computing kpt #: 63 total cpu time spent up to now is 72.1 secs Computing kpt #: 64 total cpu time spent up to now is 72.6 secs Computing kpt #: 65 total cpu time spent up to now is 73.1 secs Computing kpt #: 66 total cpu time spent up to now is 73.6 secs Computing kpt #: 67 total cpu time spent up to now is 74.0 secs Computing kpt #: 68 total cpu time spent up to now is 74.4 secs Computing kpt #: 69 total cpu time spent up to now is 74.8 secs Computing kpt #: 70 total cpu time spent up to now is 75.1 secs Computing kpt #: 71 total cpu time spent up to now is 75.5 secs Computing kpt #: 72 total cpu time spent up to now is 75.8 secs Computing kpt #: 73 total cpu time spent up to now is 76.2 secs Computing kpt #: 74 total cpu time spent up to now is 76.6 secs Computing kpt #: 75 total cpu time spent up to now is 76.9 secs Computing kpt #: 76 total cpu time spent up to now is 77.3 secs Computing kpt #: 77 total cpu time spent up to now is 77.7 secs Computing kpt #: 78 total cpu time spent up to now is 78.0 secs Computing kpt #: 79 total cpu time spent up to now is 78.5 secs Computing kpt #: 80 total cpu time spent up to now is 79.0 secs Computing kpt #: 81 total cpu time spent up to now is 79.5 secs Computing kpt #: 82 total cpu time spent up to now is 80.2 secs Computing kpt #: 83 total cpu time spent up to now is 80.7 secs Computing kpt #: 84 total cpu time spent up to now is 81.1 secs Computing kpt #: 85 total cpu time spent up to now is 81.6 secs Computing kpt #: 86 total cpu time spent up to now is 82.2 secs Computing kpt #: 87 total cpu time spent up to now is 82.8 secs Computing kpt #: 88 total cpu time spent up to now is 83.2 secs Computing kpt #: 89 total cpu time spent up to now is 83.8 secs Computing kpt #: 90 total cpu time spent up to now is 84.2 secs Computing kpt #: 91 total cpu time spent up to now is 84.9 secs Computing kpt #: 92 total cpu time spent up to now is 85.8 secs Computing kpt #: 93 total cpu time spent up to now is 86.2 secs Computing kpt #: 94 total cpu time spent up to now is 86.7 secs Computing kpt #: 95 total cpu time spent up to now is 87.1 secs Computing kpt #: 96 total cpu time spent up to now is 87.5 secs Computing kpt #: 97 total cpu time spent up to now is 88.0 secs Computing kpt #: 98 total cpu time spent up to now is 88.4 secs Computing kpt #: 99 total cpu time spent up to now is 88.8 secs Computing kpt #: 100 total cpu time spent up to now is 89.2 secs Computing kpt #: 101 total cpu time spent up to now is 89.6 secs Computing kpt #: 102 total cpu time spent up to now is 89.9 secs Computing kpt #: 103 total cpu time spent up to now is 90.3 secs Computing kpt #: 104 total cpu time spent up to now is 90.8 secs Computing kpt #: 105 total cpu time spent up to now is 91.2 secs Computing kpt #: 106 total cpu time spent up to now is 91.6 secs Computing kpt #: 107 total cpu time spent up to now is 92.0 secs Computing kpt #: 108 total cpu time spent up to now is 92.5 secs Computing kpt #: 109 total cpu time spent up to now is 92.9 secs Computing kpt #: 110 total cpu time spent up to now is 93.4 secs Computing kpt #: 111 total cpu time spent up to now is 93.8 secs Computing kpt #: 112 total cpu time spent up to now is 94.1 secs Computing kpt #: 113 total cpu time spent up to now is 94.5 secs Computing kpt #: 114 total cpu time spent up to now is 94.9 secs Computing kpt #: 115 total cpu time spent up to now is 95.3 secs Computing kpt #: 116 total cpu time spent up to now is 95.6 secs Computing kpt #: 117 total cpu time spent up to now is 96.0 secs Computing kpt #: 118 total cpu time spent up to now is 96.3 secs Computing kpt #: 119 total cpu time spent up to now is 96.7 secs Computing kpt #: 120 total cpu time spent up to now is 97.1 secs Computing kpt #: 121 total cpu time spent up to now is 97.5 secs Computing kpt #: 122 total cpu time spent up to now is 97.9 secs Computing kpt #: 123 total cpu time spent up to now is 98.3 secs Computing kpt #: 124 total cpu time spent up to now is 98.7 secs Computing kpt #: 125 total cpu time spent up to now is 99.1 secs Computing kpt #: 126 total cpu time spent up to now is 99.7 secs Computing kpt #: 127 total cpu time spent up to now is 100.0 secs Computing kpt #: 128 total cpu time spent up to now is 100.4 secs Computing kpt #: 129 total cpu time spent up to now is 100.7 secs Computing kpt #: 130 total cpu time spent up to now is 101.0 secs Computing kpt #: 131 total cpu time spent up to now is 101.4 secs Computing kpt #: 132 total cpu time spent up to now is 101.7 secs Computing kpt #: 133 total cpu time spent up to now is 102.1 secs Computing kpt #: 134 total cpu time spent up to now is 102.5 secs Computing kpt #: 135 total cpu time spent up to now is 102.9 secs Computing kpt #: 136 total cpu time spent up to now is 103.3 secs Computing kpt #: 137 total cpu time spent up to now is 103.6 secs Computing kpt #: 138 total cpu time spent up to now is 104.0 secs Computing kpt #: 139 total cpu time spent up to now is 104.4 secs Computing kpt #: 140 total cpu time spent up to now is 104.8 secs Computing kpt #: 141 total cpu time spent up to now is 105.3 secs Computing kpt #: 142 total cpu time spent up to now is 105.6 secs Computing kpt #: 143 total cpu time spent up to now is 105.9 secs Computing kpt #: 144 total cpu time spent up to now is 106.3 secs Computing kpt #: 145 total cpu time spent up to now is 106.6 secs Computing kpt #: 146 total cpu time spent up to now is 107.0 secs Computing kpt #: 147 total cpu time spent up to now is 107.3 secs Computing kpt #: 148 total cpu time spent up to now is 107.6 secs Computing kpt #: 149 total cpu time spent up to now is 108.0 secs Computing kpt #: 150 total cpu time spent up to now is 108.3 secs Computing kpt #: 151 total cpu time spent up to now is 108.7 secs Computing kpt #: 152 total cpu time spent up to now is 109.1 secs Computing kpt #: 153 total cpu time spent up to now is 109.4 secs Computing kpt #: 154 total cpu time spent up to now is 109.9 secs Computing kpt #: 155 total cpu time spent up to now is 110.2 secs Computing kpt #: 156 total cpu time spent up to now is 110.6 secs Computing kpt #: 157 total cpu time spent up to now is 110.9 secs Computing kpt #: 158 total cpu time spent up to now is 111.3 secs Computing kpt #: 159 total cpu time spent up to now is 111.6 secs Computing kpt #: 160 total cpu time spent up to now is 112.0 secs Computing kpt #: 161 total cpu time spent up to now is 112.3 secs Computing kpt #: 162 total cpu time spent up to now is 112.7 secs Computing kpt #: 163 total cpu time spent up to now is 113.1 secs Computing kpt #: 164 total cpu time spent up to now is 113.4 secs Computing kpt #: 165 total cpu time spent up to now is 113.8 secs Computing kpt #: 166 total cpu time spent up to now is 114.1 secs Computing kpt #: 167 total cpu time spent up to now is 114.6 secs Computing kpt #: 168 total cpu time spent up to now is 115.0 secs Computing kpt #: 169 total cpu time spent up to now is 115.5 secs Computing kpt #: 170 total cpu time spent up to now is 116.0 secs Computing kpt #: 171 total cpu time spent up to now is 116.5 secs Computing kpt #: 172 total cpu time spent up to now is 116.9 secs Computing kpt #: 173 total cpu time spent up to now is 117.3 secs Computing kpt #: 174 total cpu time spent up to now is 117.9 secs Computing kpt #: 175 total cpu time spent up to now is 118.3 secs Computing kpt #: 176 total cpu time spent up to now is 118.8 secs Computing kpt #: 177 total cpu time spent up to now is 119.2 secs Computing kpt #: 178 total cpu time spent up to now is 119.7 secs Computing kpt #: 179 total cpu time spent up to now is 120.1 secs Computing kpt #: 180 total cpu time spent up to now is 120.8 secs Computing kpt #: 181 total cpu time spent up to now is 121.4 secs Computing kpt #: 182 total cpu time spent up to now is 122.4 secs Computing kpt #: 183 total cpu time spent up to now is 123.0 secs Computing kpt #: 184 total cpu time spent up to now is 123.9 secs Computing kpt #: 185 total cpu time spent up to now is 124.8 secs Computing kpt #: 186 total cpu time spent up to now is 125.2 secs Computing kpt #: 187 total cpu time spent up to now is 125.7 secs Computing kpt #: 188 total cpu time spent up to now is 126.1 secs Computing kpt #: 189 total cpu time spent up to now is 126.6 secs Computing kpt #: 190 total cpu time spent up to now is 127.0 secs Computing kpt #: 191 total cpu time spent up to now is 127.5 secs Computing kpt #: 192 total cpu time spent up to now is 128.1 secs Computing kpt #: 193 total cpu time spent up to now is 128.6 secs Computing kpt #: 194 total cpu time spent up to now is 129.2 secs Computing kpt #: 195 total cpu time spent up to now is 130.3 secs Computing kpt #: 196 total cpu time spent up to now is 131.8 secs Computing kpt #: 197 total cpu time spent up to now is 132.9 secs Computing kpt #: 198 total cpu time spent up to now is 134.2 secs Computing kpt #: 199 total cpu time spent up to now is 134.7 secs Computing kpt #: 200 total cpu time spent up to now is 135.2 secs Computing kpt #: 201 total cpu time spent up to now is 135.8 secs Computing kpt #: 202 total cpu time spent up to now is 136.2 secs Computing kpt #: 203 total cpu time spent up to now is 136.9 secs Computing kpt #: 204 total cpu time spent up to now is 137.3 secs Computing kpt #: 205 total cpu time spent up to now is 138.3 secs Computing kpt #: 206 total cpu time spent up to now is 138.7 secs Computing kpt #: 207 total cpu time spent up to now is 139.1 secs Computing kpt #: 208 total cpu time spent up to now is 139.6 secs Computing kpt #: 209 total cpu time spent up to now is 140.0 secs Computing kpt #: 210 total cpu time spent up to now is 140.4 secs Computing kpt #: 211 total cpu time spent up to now is 141.0 secs Computing kpt #: 212 total cpu time spent up to now is 141.4 secs Computing kpt #: 213 total cpu time spent up to now is 141.9 secs Computing kpt #: 214 total cpu time spent up to now is 142.5 secs Computing kpt #: 215 total cpu time spent up to now is 142.9 secs Computing kpt #: 216 total cpu time spent up to now is 143.6 secs Computing kpt #: 217 total cpu time spent up to now is 144.2 secs Computing kpt #: 218 total cpu time spent up to now is 144.8 secs Computing kpt #: 219 total cpu time spent up to now is 145.3 secs Computing kpt #: 220 total cpu time spent up to now is 145.9 secs Computing kpt #: 221 total cpu time spent up to now is 147.0 secs Computing kpt #: 222 total cpu time spent up to now is 147.4 secs Computing kpt #: 223 total cpu time spent up to now is 147.8 secs Computing kpt #: 224 total cpu time spent up to now is 148.2 secs Computing kpt #: 225 total cpu time spent up to now is 148.6 secs Computing kpt #: 226 total cpu time spent up to now is 148.9 secs Computing kpt #: 227 total cpu time spent up to now is 149.3 secs Computing kpt #: 228 total cpu time spent up to now is 149.8 secs Computing kpt #: 229 total cpu time spent up to now is 150.2 secs Computing kpt #: 230 total cpu time spent up to now is 150.6 secs Computing kpt #: 231 total cpu time spent up to now is 151.2 secs Computing kpt #: 232 total cpu time spent up to now is 151.5 secs Computing kpt #: 233 total cpu time spent up to now is 152.0 secs Computing kpt #: 234 total cpu time spent up to now is 152.7 secs Computing kpt #: 235 total cpu time spent up to now is 153.2 secs Computing kpt #: 236 total cpu time spent up to now is 153.7 secs Computing kpt #: 237 total cpu time spent up to now is 154.1 secs Computing kpt #: 238 total cpu time spent up to now is 154.5 secs Computing kpt #: 239 total cpu time spent up to now is 155.0 secs Computing kpt #: 240 total cpu time spent up to now is 155.6 secs Computing kpt #: 241 total cpu time spent up to now is 156.4 secs Computing kpt #: 242 total cpu time spent up to now is 156.8 secs Computing kpt #: 243 total cpu time spent up to now is 157.3 secs Computing kpt #: 244 total cpu time spent up to now is 157.7 secs Computing kpt #: 245 total cpu time spent up to now is 158.2 secs Computing kpt #: 246 total cpu time spent up to now is 158.6 secs Computing kpt #: 247 total cpu time spent up to now is 159.0 secs Computing kpt #: 248 total cpu time spent up to now is 159.5 secs Computing kpt #: 249 total cpu time spent up to now is 159.9 secs Computing kpt #: 250 total cpu time spent up to now is 160.9 secs Computing kpt #: 251 total cpu time spent up to now is 162.4 secs Computing kpt #: 252 total cpu time spent up to now is 163.4 secs Computing kpt #: 253 total cpu time spent up to now is 164.7 secs Computing kpt #: 254 total cpu time spent up to now is 165.4 secs Computing kpt #: 255 total cpu time spent up to now is 166.1 secs Computing kpt #: 256 total cpu time spent up to now is 166.5 secs Computing kpt #: 257 total cpu time spent up to now is 167.0 secs Computing kpt #: 258 total cpu time spent up to now is 167.4 secs Computing kpt #: 259 total cpu time spent up to now is 167.8 secs Computing kpt #: 260 total cpu time spent up to now is 168.3 secs Computing kpt #: 261 total cpu time spent up to now is 168.7 secs Computing kpt #: 262 total cpu time spent up to now is 169.5 secs Computing kpt #: 263 total cpu time spent up to now is 170.0 secs Computing kpt #: 264 total cpu time spent up to now is 170.5 secs Computing kpt #: 265 total cpu time spent up to now is 171.0 secs Computing kpt #: 266 total cpu time spent up to now is 172.0 secs Computing kpt #: 267 total cpu time spent up to now is 173.0 secs Computing kpt #: 268 total cpu time spent up to now is 173.5 secs Computing kpt #: 269 total cpu time spent up to now is 173.9 secs Computing kpt #: 270 total cpu time spent up to now is 174.4 secs Computing kpt #: 271 total cpu time spent up to now is 174.8 secs Computing kpt #: 272 total cpu time spent up to now is 175.3 secs Computing kpt #: 273 total cpu time spent up to now is 175.7 secs Computing kpt #: 274 total cpu time spent up to now is 176.2 secs Computing kpt #: 275 total cpu time spent up to now is 176.9 secs Computing kpt #: 276 total cpu time spent up to now is 177.5 secs Computing kpt #: 277 total cpu time spent up to now is 178.3 secs Computing kpt #: 278 total cpu time spent up to now is 178.9 secs Computing kpt #: 279 total cpu time spent up to now is 179.4 secs Computing kpt #: 280 total cpu time spent up to now is 179.9 secs Computing kpt #: 281 total cpu time spent up to now is 180.4 secs Computing kpt #: 282 total cpu time spent up to now is 180.8 secs Computing kpt #: 283 total cpu time spent up to now is 181.2 secs Computing kpt #: 284 total cpu time spent up to now is 181.6 secs Computing kpt #: 285 total cpu time spent up to now is 182.0 secs Computing kpt #: 286 total cpu time spent up to now is 182.4 secs Computing kpt #: 287 total cpu time spent up to now is 182.9 secs Computing kpt #: 288 total cpu time spent up to now is 183.5 secs Computing kpt #: 289 total cpu time spent up to now is 184.2 secs Computing kpt #: 290 total cpu time spent up to now is 184.7 secs Computing kpt #: 291 total cpu time spent up to now is 185.2 secs Computing kpt #: 292 total cpu time spent up to now is 185.6 secs Computing kpt #: 293 total cpu time spent up to now is 186.1 secs Computing kpt #: 294 total cpu time spent up to now is 186.6 secs Computing kpt #: 295 total cpu time spent up to now is 187.2 secs Computing kpt #: 296 total cpu time spent up to now is 188.0 secs Computing kpt #: 297 total cpu time spent up to now is 188.6 secs Computing kpt #: 298 total cpu time spent up to now is 189.7 secs Computing kpt #: 299 total cpu time spent up to now is 191.0 secs Computing kpt #: 300 total cpu time spent up to now is 192.1 secs Computing kpt #: 301 total cpu time spent up to now is 193.2 secs Computing kpt #: 302 total cpu time spent up to now is 193.8 secs Computing kpt #: 303 total cpu time spent up to now is 194.2 secs Computing kpt #: 304 total cpu time spent up to now is 194.7 secs Computing kpt #: 305 total cpu time spent up to now is 195.2 secs Computing kpt #: 306 total cpu time spent up to now is 195.9 secs Computing kpt #: 307 total cpu time spent up to now is 196.8 secs Computing kpt #: 308 total cpu time spent up to now is 197.4 secs Computing kpt #: 309 total cpu time spent up to now is 198.1 secs Computing kpt #: 310 total cpu time spent up to now is 198.8 secs Computing kpt #: 311 total cpu time spent up to now is 199.5 secs Computing kpt #: 312 total cpu time spent up to now is 200.1 secs Computing kpt #: 313 total cpu time spent up to now is 200.8 secs Computing kpt #: 314 total cpu time spent up to now is 201.3 secs ethr = 5.56E-11, avg # of iterations = 22.4 total cpu time spent up to now is 201.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -7.4112 -7.4112 -7.4112 -7.4112 -5.3345 -5.3345 -5.2821 -5.2821 -5.2312 -5.2312 -5.2312 -5.2312 2.9943 2.9943 4.6200 4.6200 5.5152 5.5152 5.5152 5.5152 7.3047 7.3047 8.5630 8.5630 8.5630 8.5630 k = 0.0106-0.0061 0.0087 ( 2733 PWs) bands (ev): -7.4114 -7.4114 -7.4109 -7.4109 -5.3375 -5.3375 -5.2804 -5.2804 -5.2313 -5.2313 -5.2285 -5.2285 2.9855 2.9855 4.6212 4.6212 5.5087 5.5087 5.5186 5.5186 7.3094 7.3094 8.5599 8.5599 8.5680 8.5680 k = 0.0213-0.0123 0.0174 ( 2729 PWs) bands (ev): -7.4118 -7.4118 -7.4107 -7.4107 -5.3450 -5.3450 -5.2768 -5.2768 -5.2312 -5.2312 -5.2207 -5.2207 2.9596 2.9596 4.6244 4.6244 5.4898 5.4898 5.5285 5.5285 7.3228 7.3228 8.5511 8.5511 8.5826 8.5826 k = 0.0319-0.0184 0.0261 ( 2721 PWs) bands (ev): -7.4122 -7.4122 -7.4105 -7.4105 -5.3546 -5.3546 -5.2733 -5.2733 -5.2312 -5.2312 -5.2080 -5.2080 2.9178 2.9178 4.6280 4.6280 5.4593 5.4593 5.5455 5.5455 7.3437 7.3437 8.5383 8.5383 8.6069 8.6069 k = 0.0426-0.0246 0.0347 ( 2717 PWs) bands (ev): -7.4126 -7.4126 -7.4102 -7.4102 -5.3648 -5.3648 -5.2706 -5.2706 -5.2312 -5.2312 -5.1911 -5.1911 2.8618 2.8618 4.6298 4.6298 5.4184 5.4185 5.5704 5.5704 7.3697 7.3697 8.5243 8.5243 8.6404 8.6404 k = 0.0532-0.0307 0.0434 ( 2717 PWs) bands (ev): -7.4133 -7.4133 -7.4100 -7.4100 -5.3751 -5.3751 -5.2686 -5.2686 -5.2311 -5.2311 -5.1710 -5.1710 2.7935 2.7935 4.6276 4.6276 5.3687 5.3687 5.6036 5.6036 7.3979 7.3979 8.5123 8.5123 8.6827 8.6827 k = 0.0638-0.0369 0.0521 ( 2709 PWs) bands (ev): -7.4139 -7.4139 -7.4096 -7.4096 -5.3850 -5.3850 -5.2670 -5.2670 -5.2311 -5.2311 -5.1482 -5.1482 2.7148 2.7148 4.6197 4.6197 5.3115 5.3115 5.6451 5.6451 7.4252 7.4252 8.5058 8.5058 8.7334 8.7334 k = 0.0745-0.0430 0.0608 ( 2709 PWs) bands (ev): -7.4148 -7.4148 -7.4093 -7.4093 -5.3944 -5.3944 -5.2655 -5.2655 -5.2310 -5.2310 -5.1231 -5.1231 2.6274 2.6275 4.6052 4.6052 5.2483 5.2483 5.6944 5.6944 7.4485 7.4485 8.5084 8.5084 8.7920 8.7920 k = 0.0851-0.0491 0.0695 ( 2701 PWs) bands (ev): -7.4157 -7.4157 -7.4088 -7.4088 -5.4032 -5.4032 -5.2642 -5.2642 -5.2310 -5.2310 -5.0959 -5.0958 2.5330 2.5330 4.5837 4.5837 5.1803 5.1803 5.7505 5.7505 7.4651 7.4651 8.5230 8.5230 8.8579 8.8579 k = 0.0957-0.0553 0.0782 ( 2701 PWs) bands (ev): -7.4167 -7.4167 -7.4084 -7.4084 -5.4115 -5.4115 -5.2628 -5.2628 -5.2309 -5.2309 -5.0666 -5.0666 2.4327 2.4327 4.5554 4.5554 5.1088 5.1088 5.8119 5.8119 7.4734 7.4734 8.5515 8.5515 8.9305 8.9305 k = 0.1064-0.0614 0.0869 ( 2701 PWs) bands (ev): -7.4178 -7.4178 -7.4079 -7.4079 -5.4192 -5.4192 -5.2615 -5.2615 -5.2308 -5.2308 -5.0354 -5.0354 2.3278 2.3278 4.5211 4.5212 5.0346 5.0346 5.8768 5.8768 7.4730 7.4730 8.5945 8.5945 9.0092 9.0092 k = 0.1170-0.0676 0.0955 ( 2701 PWs) bands (ev): -7.4190 -7.4190 -7.4074 -7.4074 -5.4264 -5.4264 -5.2601 -5.2601 -5.2307 -5.2307 -5.0023 -5.0023 2.2189 2.2190 4.4816 4.4816 4.9585 4.9585 5.9436 5.9436 7.4649 7.4649 8.6513 8.6513 9.0937 9.0937 k = 0.1277-0.0737 0.1042 ( 2701 PWs) bands (ev): -7.4202 -7.4202 -7.4068 -7.4068 -5.4331 -5.4330 -5.2586 -5.2586 -5.2306 -5.2306 -4.9673 -4.9673 2.1070 2.1070 4.4376 4.4376 4.8812 4.8812 6.0104 6.0104 7.4509 7.4509 8.7206 8.7206 9.1832 9.1832 k = 0.1383-0.0798 0.1129 ( 2705 PWs) bands (ev): -7.4215 -7.4215 -7.4062 -7.4062 -5.4392 -5.4392 -5.2571 -5.2571 -5.2305 -5.2305 -4.9304 -4.9304 1.9926 1.9926 4.3899 4.3899 4.8032 4.8032 6.0754 6.0754 7.4330 7.4330 8.8005 8.8005 9.2774 9.2774 k = 0.1489-0.0860 0.1216 ( 2714 PWs) bands (ev): -7.4229 -7.4229 -7.4056 -7.4056 -5.4449 -5.4449 -5.2554 -5.2554 -5.2305 -5.2305 -4.8916 -4.8916 1.8762 1.8762 4.3394 4.3394 4.7250 4.7250 6.1370 6.1370 7.4134 7.4134 8.8891 8.8891 9.3759 9.3759 k = 0.1596-0.0921 0.1303 ( 2706 PWs) bands (ev): -7.4244 -7.4244 -7.4049 -7.4049 -5.4502 -5.4502 -5.2537 -5.2537 -5.2303 -5.2303 -4.8509 -4.8509 1.7582 1.7582 4.2867 4.2867 4.6470 4.6470 6.1936 6.1936 7.3941 7.3941 8.9849 8.9849 9.4781 9.4781 k = 0.1702-0.0983 0.1390 ( 2702 PWs) bands (ev): -7.4259 -7.4259 -7.4042 -7.4042 -5.4550 -5.4550 -5.2520 -5.2520 -5.2302 -5.2302 -4.8083 -4.8083 1.6390 1.6390 4.2323 4.2323 4.5696 4.5696 6.2437 6.2437 7.3767 7.3767 9.0863 9.0863 9.5837 9.5837 k = 0.1809-0.1044 0.1477 ( 2710 PWs) bands (ev): -7.4274 -7.4274 -7.4035 -7.4035 -5.4595 -5.4595 -5.2502 -5.2502 -5.2301 -5.2301 -4.7638 -4.7638 1.5188 1.5188 4.1769 4.1769 4.4929 4.4929 6.2862 6.2862 7.3622 7.3622 9.1922 9.1922 9.6924 9.6924 k = 0.1915-0.1106 0.1564 ( 2702 PWs) bands (ev): -7.4290 -7.4290 -7.4027 -7.4027 -5.4637 -5.4637 -5.2483 -5.2483 -5.2299 -5.2299 -4.7175 -4.7175 1.3980 1.3980 4.1207 4.1207 4.4173 4.4173 6.3203 6.3203 7.3514 7.3514 9.3018 9.3018 9.8037 9.8037 k = 0.2021-0.1167 0.1650 ( 2694 PWs) bands (ev): -7.4306 -7.4306 -7.4020 -7.4020 -5.4675 -5.4675 -5.2464 -5.2464 -5.2297 -5.2297 -4.6693 -4.6693 1.2767 1.2767 4.0643 4.0643 4.3429 4.3429 6.3457 6.3457 7.3442 7.3442 9.4141 9.4141 9.9175 9.9175 k = 0.2128-0.1228 0.1737 ( 2694 PWs) bands (ev): -7.4322 -7.4322 -7.4012 -7.4012 -5.4711 -5.4711 -5.2444 -5.2444 -5.2295 -5.2295 -4.6193 -4.6193 1.1552 1.1552 4.0080 4.0080 4.2700 4.2700 6.3626 6.3626 7.3401 7.3401 9.5284 9.5284 10.0333 10.0333 k = 0.2234-0.1290 0.1824 ( 2698 PWs) bands (ev): -7.4338 -7.4338 -7.4004 -7.4004 -5.4743 -5.4743 -5.2424 -5.2424 -5.2294 -5.2294 -4.5676 -4.5676 1.0336 1.0337 3.9521 3.9521 4.1987 4.1987 6.3716 6.3716 7.3381 7.3381 9.6443 9.6443 10.1508 10.1508 k = 0.2340-0.1351 0.1911 ( 2698 PWs) bands (ev): -7.4354 -7.4354 -7.3997 -7.3997 -5.4774 -5.4774 -5.2405 -5.2405 -5.2291 -5.2291 -4.5141 -4.5140 0.9122 0.9122 3.8968 3.8968 4.1292 4.1292 6.3737 6.3737 7.3370 7.3370 9.7612 9.7612 10.2698 10.2698 k = 0.2447-0.1413 0.1998 ( 2682 PWs) bands (ev): -7.4370 -7.4370 -7.3988 -7.3988 -5.4802 -5.4802 -5.2384 -5.2384 -5.2288 -5.2288 -4.4588 -4.4588 0.7911 0.7911 3.8424 3.8424 4.0615 4.0615 6.3703 6.3703 7.3353 7.3353 9.8786 9.8786 10.3898 10.3898 k = 0.2553-0.1474 0.2085 ( 2682 PWs) bands (ev): -7.4386 -7.4386 -7.3980 -7.3980 -5.4828 -5.4828 -5.2365 -5.2365 -5.2285 -5.2285 -4.4019 -4.4019 0.6704 0.6704 3.7891 3.7891 3.9958 3.9958 6.3624 6.3624 7.3319 7.3320 9.9962 9.9962 10.5105 10.5105 k = 0.2660-0.1536 0.2172 ( 2682 PWs) bands (ev): -7.4402 -7.4402 -7.3973 -7.3973 -5.4852 -5.4851 -5.2347 -5.2347 -5.2280 -5.2280 -4.3435 -4.3435 0.5503 0.5504 3.7371 3.7371 3.9323 3.9323 6.3512 6.3512 7.3258 7.3258 10.1135 10.1135 10.6315 10.6315 k = 0.2766-0.1597 0.2258 ( 2690 PWs) bands (ev): -7.4417 -7.4417 -7.3965 -7.3965 -5.4874 -5.4874 -5.2331 -5.2331 -5.2274 -5.2274 -4.2835 -4.2835 0.4310 0.4311 3.6866 3.6866 3.8709 3.8709 6.3378 6.3378 7.3162 7.3162 10.2303 10.2303 10.7522 10.7522 k = 0.2872-0.1658 0.2345 ( 2690 PWs) bands (ev): -7.4432 -7.4432 -7.3957 -7.3957 -5.4894 -5.4894 -5.2317 -5.2317 -5.2264 -5.2264 -4.2221 -4.2221 0.3127 0.3127 3.6377 3.6377 3.8118 3.8118 6.3231 6.3231 7.3028 7.3028 10.3464 10.3464 10.8721 10.8721 k = 0.2979-0.1720 0.2432 ( 2694 PWs) bands (ev): -7.4447 -7.4447 -7.3949 -7.3949 -5.4913 -5.4913 -5.2308 -5.2308 -5.2251 -5.2251 -4.1594 -4.1594 0.1954 0.1954 3.5905 3.5905 3.7550 3.7551 6.3077 6.3077 7.2855 7.2855 10.4617 10.4617 10.9907 10.9907 k = 0.3085-0.1781 0.2519 ( 2682 PWs) bands (ev): -7.4461 -7.4461 -7.3942 -7.3942 -5.4930 -5.4930 -5.2302 -5.2302 -5.2234 -5.2234 -4.0954 -4.0954 0.0793 0.0794 3.5452 3.5452 3.7008 3.7008 6.2922 6.2922 7.2645 7.2645 10.5761 10.5761 11.1075 11.1075 k = 0.3191-0.1843 0.2606 ( 2690 PWs) bands (ev): -7.4475 -7.4475 -7.3935 -7.3935 -5.4946 -5.4946 -5.2297 -5.2297 -5.2217 -5.2217 -4.0304 -4.0304 -0.0352 -0.0352 3.5019 3.5019 3.6490 3.6490 6.2770 6.2770 7.2401 7.2401 10.6897 10.6897 11.2224 11.2224 k = 0.3298-0.1904 0.2693 ( 2690 PWs) bands (ev): -7.4488 -7.4488 -7.3928 -7.3928 -5.4961 -5.4961 -5.2294 -5.2294 -5.2199 -5.2199 -3.9645 -3.9645 -0.1481 -0.1481 3.4607 3.4607 3.5998 3.5998 6.2625 6.2625 7.2127 7.2127 10.8025 10.8025 11.3355 11.3355 k = 0.3404-0.1965 0.2780 ( 2690 PWs) bands (ev): -7.4501 -7.4501 -7.3921 -7.3921 -5.4975 -5.4975 -5.2291 -5.2291 -5.2181 -5.2181 -3.8979 -3.8979 -0.2590 -0.2590 3.4216 3.4216 3.5532 3.5532 6.2490 6.2490 7.1830 7.1830 10.9145 10.9146 11.4472 11.4472 k = 0.3511-0.2027 0.2866 ( 2690 PWs) bands (ev): -7.4513 -7.4513 -7.3915 -7.3915 -5.4987 -5.4987 -5.2289 -5.2289 -5.2163 -5.2163 -3.8308 -3.8308 -0.3678 -0.3678 3.3848 3.3848 3.5093 3.5093 6.2367 6.2367 7.1516 7.1516 11.0259 11.0259 11.5576 11.5576 k = 0.3617-0.2088 0.2953 ( 2698 PWs) bands (ev): -7.4524 -7.4524 -7.3909 -7.3909 -5.4998 -5.4998 -5.2287 -5.2287 -5.2146 -5.2146 -3.7635 -3.7635 -0.4740 -0.4740 3.3503 3.3503 3.4681 3.4681 6.2256 6.2256 7.1190 7.1190 11.1364 11.1364 11.6669 11.6669 k = 0.3723-0.2150 0.3040 ( 2694 PWs) bands (ev): -7.4535 -7.4535 -7.3903 -7.3903 -5.5009 -5.5009 -5.2285 -5.2285 -5.2129 -5.2129 -3.6963 -3.6963 -0.5774 -0.5774 3.3183 3.3183 3.4298 3.4298 6.2158 6.2158 7.0858 7.0858 11.2458 11.2458 11.7745 11.7745 k = 0.3830-0.2211 0.3127 ( 2690 PWs) bands (ev): -7.4545 -7.4545 -7.3897 -7.3897 -5.5018 -5.5018 -5.2283 -5.2283 -5.2114 -5.2114 -3.6297 -3.6296 -0.6775 -0.6774 3.2886 3.2886 3.3942 3.3942 6.2075 6.2075 7.0528 7.0528 11.3538 11.3538 11.8799 11.8799 k = 0.3936-0.2273 0.3214 ( 2706 PWs) bands (ev): -7.4555 -7.4555 -7.3892 -7.3892 -5.5027 -5.5027 -5.2282 -5.2282 -5.2099 -5.2099 -3.5640 -3.5640 -0.7737 -0.7737 3.2614 3.2614 3.3616 3.3616 6.2005 6.2005 7.0203 7.0203 11.4598 11.4598 11.9820 11.9820 k = 0.4043-0.2334 0.3301 ( 2706 PWs) bands (ev): -7.4563 -7.4563 -7.3888 -7.3888 -5.5034 -5.5034 -5.2281 -5.2281 -5.2085 -5.2085 -3.4999 -3.4999 -0.8656 -0.8656 3.2368 3.2368 3.3319 3.3319 6.1948 6.1948 6.9890 6.9890 11.5630 11.5630 12.0797 12.0797 k = 0.4149-0.2395 0.3388 ( 2706 PWs) bands (ev): -7.4571 -7.4571 -7.3884 -7.3884 -5.5041 -5.5041 -5.2280 -5.2280 -5.2073 -5.2073 -3.4381 -3.4381 -0.9523 -0.9523 3.2147 3.2147 3.3052 3.3052 6.1903 6.1903 6.9593 6.9593 11.6625 11.6625 12.1716 12.1716 k = 0.4255-0.2457 0.3474 ( 2714 PWs) bands (ev): -7.4577 -7.4577 -7.3880 -7.3880 -5.5047 -5.5047 -5.2279 -5.2279 -5.2062 -5.2062 -3.3793 -3.3793 -1.0331 -1.0331 3.1951 3.1951 3.2815 3.2815 6.1869 6.1869 6.9318 6.9318 11.7572 11.7572 12.2564 12.2564 k = 0.4362-0.2518 0.3561 ( 2714 PWs) bands (ev): -7.4583 -7.4583 -7.3877 -7.3877 -5.5052 -5.5052 -5.2278 -5.2278 -5.2052 -5.2052 -3.3246 -3.3246 -1.1069 -1.1069 3.1782 3.1782 3.2608 3.2608 6.1845 6.1845 6.9068 6.9068 11.8456 11.8457 12.3325 12.3325 k = 0.4468-0.2580 0.3648 ( 2714 PWs) bands (ev): -7.4588 -7.4588 -7.3874 -7.3874 -5.5056 -5.5056 -5.2277 -5.2277 -5.2044 -5.2044 -3.2751 -3.2751 -1.1727 -1.1726 3.1638 3.1638 3.2433 3.2433 6.1829 6.1829 6.8849 6.8849 11.9262 11.9262 12.3985 12.3985 k = 0.4574-0.2641 0.3735 ( 2714 PWs) bands (ev): -7.4592 -7.4592 -7.3872 -7.3872 -5.5059 -5.5059 -5.2276 -5.2276 -5.2037 -5.2037 -3.2320 -3.2320 -1.2290 -1.2290 3.1521 3.1521 3.2289 3.2289 6.1819 6.1819 6.8663 6.8663 11.9968 11.9968 12.4533 12.4533 k = 0.4681-0.2702 0.3822 ( 2714 PWs) bands (ev): -7.4595 -7.4595 -7.3870 -7.3870 -5.5062 -5.5062 -5.2276 -5.2276 -5.2031 -5.2031 -3.1966 -3.1966 -1.2748 -1.2748 3.1430 3.1430 3.2176 3.2176 6.1813 6.1813 6.8515 6.8515 12.0553 12.0553 12.4961 12.4961 k = 0.4787-0.2764 0.3909 ( 2698 PWs) bands (ev): -7.4598 -7.4598 -7.3868 -7.3868 -5.5063 -5.5063 -5.2275 -5.2275 -5.2027 -5.2027 -3.1702 -3.1702 -1.3086 -1.3086 3.1365 3.1365 3.2096 3.2096 6.1811 6.1811 6.8407 6.8407 12.0994 12.0994 12.5265 12.5265 k = 0.4894-0.2825 0.3996 ( 2698 PWs) bands (ev): -7.4599 -7.4599 -7.3868 -7.3868 -5.5065 -5.5065 -5.2275 -5.2275 -5.2025 -5.2025 -3.1538 -3.1538 -1.3294 -1.3294 3.1326 3.1326 3.2047 3.2047 6.1810 6.1810 6.8341 6.8341 12.1269 12.1269 12.5446 12.5446 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -7.4600 -7.4600 -7.3867 -7.3867 -5.5065 -5.5065 -5.2275 -5.2275 -5.2024 -5.2024 -3.1483 -3.1483 -1.3364 -1.3364 3.1313 3.1313 3.2031 3.2031 6.1809 6.1809 6.8319 6.8319 12.1362 12.1362 12.5506 12.5506 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -7.4600 -7.4600 -7.3867 -7.3867 -5.5065 -5.5065 -5.2275 -5.2275 -5.2024 -5.2024 -3.1483 -3.1483 -1.3364 -1.3364 3.1313 3.1313 3.2031 3.2031 6.1809 6.1809 6.8319 6.8319 12.1362 12.1362 12.5506 12.5506 k = 0.5000-0.2766 0.4168 ( 2698 PWs) bands (ev): -7.4620 -7.4579 -7.3871 -7.3863 -5.5137 -5.4993 -5.2284 -5.2266 -5.2040 -5.2010 -3.1503 -3.1459 -1.3386 -1.3339 3.1144 3.1441 3.1909 3.2116 6.1740 6.1977 6.8218 6.8525 12.0972 12.1521 12.4971 12.5988 k = 0.5000-0.2646 0.4253 ( 2698 PWs) bands (ev): -7.4641 -7.4559 -7.3875 -7.3858 -5.5208 -5.4921 -5.2293 -5.2256 -5.2057 -5.1997 -3.1520 -3.1432 -1.3405 -1.3312 3.0938 3.1526 3.1749 3.2163 6.1771 6.2243 6.8222 6.8833 12.0384 12.1431 12.4353 12.6437 k = 0.5000-0.2526 0.4338 ( 2706 PWs) bands (ev): -7.4662 -7.4539 -7.3879 -7.3853 -5.5279 -5.4849 -5.2301 -5.2246 -5.2075 -5.1986 -3.1533 -3.1402 -1.3421 -1.3282 3.0700 3.1555 3.1566 3.2176 6.1900 6.2602 6.8331 6.9240 11.9633 12.1098 12.3629 12.6842 k = 0.5000-0.2406 0.4423 ( 2702 PWs) bands (ev): -7.4682 -7.4519 -7.3882 -7.3848 -5.5349 -5.4778 -5.2309 -5.2235 -5.2095 -5.1975 -3.1543 -3.1369 -1.3435 -1.3250 3.0434 3.1329 3.1559 3.2156 6.2125 6.3051 6.8545 6.9743 11.8749 12.0549 12.2791 12.6960 k = 0.5000-0.2285 0.4508 ( 2706 PWs) bands (ev): -7.4702 -7.4500 -7.3885 -7.3843 -5.5418 -5.4708 -5.2316 -5.2225 -5.2116 -5.1966 -3.1549 -3.1333 -1.3446 -1.3215 3.0144 3.1075 3.1506 3.2109 6.2442 6.3583 6.8862 7.0338 11.7754 11.9815 12.1841 12.6141 k = 0.5000-0.2165 0.4593 ( 2706 PWs) bands (ev): -7.4722 -7.4482 -7.3887 -7.3838 -5.5486 -5.4638 -5.2323 -5.2214 -5.2138 -5.1958 -3.1552 -3.1296 -1.3454 -1.3179 2.9836 3.0799 3.1412 3.2037 6.2845 6.4194 6.9279 7.1020 11.6664 11.8930 12.0791 12.4967 k = 0.5000-0.2045 0.4678 ( 2694 PWs) bands (ev): -7.4740 -7.4464 -7.3888 -7.3833 -5.5551 -5.4570 -5.2329 -5.2202 -5.2161 -5.1952 -3.1551 -3.1256 -1.3460 -1.3142 2.9515 3.0505 3.1280 3.1943 6.3328 6.4875 6.9791 7.1785 11.5491 11.7923 11.9656 12.3646 k = 0.5000-0.1925 0.4763 ( 2698 PWs) bands (ev): -7.4759 -7.4447 -7.3890 -7.3828 -5.5615 -5.4503 -5.2335 -5.2191 -5.2185 -5.1946 -3.1548 -3.1215 -1.3463 -1.3103 2.9185 3.0199 3.1117 3.1830 6.3884 6.5621 7.0396 7.2628 11.4244 11.6817 11.8455 12.2213 k = 0.5000-0.1804 0.4848 ( 2696 PWs) bands (ev): -7.4777 -7.4432 -7.3890 -7.3823 -5.5677 -5.4437 -5.2341 -5.2211 -5.2180 -5.1942 -3.1542 -3.1173 -1.3465 -1.3063 2.8852 2.9886 3.0930 3.1700 6.4504 6.6424 7.1087 7.3545 11.2934 11.5634 11.7204 12.0693 k = 0.5000-0.1684 0.4933 ( 2696 PWs) bands (ev): -7.4794 -7.4417 -7.3890 -7.3819 -5.5736 -5.4373 -5.2346 -5.2237 -5.2168 -5.1938 -3.1534 -3.1131 -1.3464 -1.3023 2.8519 2.9570 3.0725 3.1556 6.5179 6.7275 7.1861 7.4532 11.1566 11.4389 11.5923 11.9105 k = 0.5000-0.1564 0.5018 ( 2690 PWs) bands (ev): -7.4810 -7.4403 -7.3890 -7.3814 -5.5792 -5.4312 -5.2351 -5.2264 -5.2157 -5.1935 -3.1523 -3.1088 -1.3462 -1.2983 2.8192 2.9257 3.0509 3.1403 6.5900 6.8168 7.2711 7.5584 11.0150 11.3099 11.4626 11.7470 k = 0.5000-0.1443 0.5103 ( 2696 PWs) bands (ev): -7.4825 -7.4391 -7.3889 -7.3809 -5.5846 -5.4252 -5.2355 -5.2291 -5.2146 -5.1934 -3.1512 -3.1046 -1.3459 -1.2944 2.7873 2.8950 3.0288 3.1243 6.6657 6.9093 7.3632 7.6697 10.8693 11.1774 11.3329 11.5803 k = 0.5000-0.1323 0.5188 ( 2692 PWs) bands (ev): -7.4839 -7.4379 -7.3888 -7.3805 -5.5896 -5.4195 -5.2359 -5.2318 -5.2135 -5.1933 -3.1499 -3.1005 -1.3454 -1.2905 2.7567 2.8653 3.0066 3.1081 6.7439 7.0042 7.4618 7.7866 10.7202 11.0425 11.2047 11.4124 k = 0.5000-0.1203 0.5273 ( 2692 PWs) bands (ev): -7.4852 -7.4369 -7.3886 -7.3801 -5.5943 -5.4141 -5.2363 -5.2344 -5.2124 -5.1933 -3.1486 -3.0966 -1.3449 -1.2868 2.7277 2.8371 2.9849 3.0920 6.8234 7.1003 7.5664 7.9089 10.5686 10.9059 11.0793 11.2449 k = 0.5000-0.1083 0.5358 ( 2692 PWs) bands (ev): -7.4864 -7.4360 -7.3885 -7.3798 -5.5986 -5.4089 -5.2375 -5.2363 -5.2113 -5.1934 -3.1472 -3.0929 -1.3443 -1.2833 2.7006 2.8106 2.9641 3.0763 6.9031 7.1965 7.6763 8.0362 10.4154 10.7680 10.9582 11.0800 k = 0.5000-0.0962 0.5443 ( 2698 PWs) bands (ev): -7.4875 -7.4352 -7.3883 -7.3794 -5.6025 -5.4042 -5.2399 -5.2367 -5.2103 -5.1935 -3.1458 -3.0894 -1.3437 -1.2799 2.6757 2.7862 2.9446 3.0614 6.9814 7.2915 7.7909 8.1679 10.2615 10.6286 10.8428 10.9201 k = 0.5000-0.0842 0.5528 ( 2694 PWs) bands (ev): -7.4885 -7.4345 -7.3881 -7.3791 -5.6060 -5.3998 -5.2423 -5.2370 -5.2093 -5.1937 -3.1445 -3.0862 -1.3430 -1.2769 2.6531 2.7640 2.9266 3.0475 7.0569 7.3837 7.9094 8.3038 10.1077 10.4872 10.7347 10.7685 k = 0.5000-0.0722 0.5613 ( 2692 PWs) bands (ev): -7.4893 -7.4339 -7.3879 -7.3789 -5.6091 -5.3959 -5.2446 -5.2372 -5.2084 -5.1939 -3.1433 -3.0834 -1.3425 -1.2742 2.6331 2.7444 2.9105 3.0350 7.1279 7.4713 8.0308 8.4434 9.9554 10.3426 10.6289 10.6354 k = 0.5000-0.0601 0.5698 ( 2696 PWs) bands (ev): -7.4901 -7.4335 -7.3877 -7.3787 -5.6117 -5.3924 -5.2467 -5.2374 -5.2076 -5.1941 -3.1422 -3.0809 -1.3419 -1.2718 2.6160 2.7274 2.8965 3.0240 7.1927 7.5521 8.1538 8.5860 9.8060 10.1943 10.5051 10.5469 k = 0.5000-0.0481 0.5784 ( 2700 PWs) bands (ev): -7.4907 -7.4331 -7.3876 -7.3785 -5.6139 -5.3895 -5.2484 -5.2375 -5.2069 -5.1944 -3.1412 -3.0789 -1.3414 -1.2698 2.6017 2.7134 2.8848 3.0148 7.2492 7.6238 8.2762 8.7308 9.6617 10.0429 10.3999 10.4709 k = 0.5000-0.0361 0.5869 ( 2700 PWs) bands (ev): -7.4911 -7.4328 -7.3874 -7.3783 -5.6156 -5.3872 -5.2499 -5.2376 -5.2063 -5.1946 -3.1405 -3.0772 -1.3411 -1.2683 2.5905 2.7023 2.8755 3.0074 7.2958 7.6835 8.3944 8.8761 9.5265 9.8908 10.3155 10.4093 k = 0.5000-0.0241 0.5954 ( 2704 PWs) bands (ev): -7.4915 -7.4326 -7.3873 -7.3782 -5.6168 -5.3855 -5.2510 -5.2377 -5.2059 -5.1948 -3.1399 -3.0760 -1.3408 -1.2671 2.5824 2.6943 2.8688 3.0021 7.3305 7.7287 8.5010 9.0181 9.4076 9.7429 10.2535 10.3638 k = 0.5000-0.0120 0.6039 ( 2716 PWs) bands (ev): -7.4917 -7.4324 -7.3873 -7.3782 -5.6175 -5.3845 -5.2516 -5.2378 -5.2056 -5.1949 -3.1396 -3.0753 -1.3406 -1.2664 2.5775 2.6895 2.8647 2.9988 7.3519 7.7570 8.5818 9.1447 9.3194 9.6125 10.2156 10.3359 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -7.4918 -7.4324 -7.3873 -7.3782 -5.6178 -5.3841 -5.2519 -5.2378 -5.2055 -5.1950 -3.1395 -3.0751 -1.3405 -1.2662 2.5759 2.6879 2.8634 2.9978 7.3592 7.7666 8.6135 9.2076 9.2853 9.5482 10.2028 10.3265 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -7.4918 -7.4324 -7.3873 -7.3782 -5.6178 -5.3841 -5.2519 -5.2378 -5.2055 -5.1950 -3.1395 -3.0751 -1.3405 -1.2662 2.5759 2.6879 2.8634 2.9978 7.3592 7.7666 8.6135 9.2076 9.2853 9.5482 10.2028 10.3265 k = 0.4926 0.0127 0.6124 ( 2720 PWs) bands (ev): -7.4917 -7.4324 -7.3873 -7.3782 -5.6176 -5.3843 -5.2518 -5.2378 -5.2056 -5.1950 -3.1406 -3.0763 -1.3394 -1.2651 2.5745 2.6856 2.8689 3.0021 7.3536 7.7576 8.5993 9.1741 9.3035 9.5819 10.2098 10.3380 k = 0.4853 0.0255 0.6124 ( 2702 PWs) bands (ev): -7.4915 -7.4325 -7.3874 -7.3782 -5.6172 -5.3849 -5.2516 -5.2378 -5.2056 -5.1949 -3.1439 -3.0795 -1.3361 -1.2622 2.5700 2.6788 2.8855 3.0153 7.3363 7.7286 8.5650 9.0995 9.3529 9.6608 10.2325 10.3673 k = 0.4779 0.0382 0.6124 ( 2698 PWs) bands (ev): -7.4913 -7.4325 -7.3876 -7.3782 -5.6165 -5.3858 -5.2512 -5.2379 -5.2057 -5.1948 -3.1488 -3.0845 -1.3313 -1.2579 2.5622 2.6682 2.9121 3.0371 7.3064 7.6778 8.5251 9.0130 9.4247 9.7586 10.2707 10.4088 k = 0.4706 0.0509 0.6124 ( 2692 PWs) bands (ev): -7.4909 -7.4327 -7.3878 -7.3782 -5.6155 -5.3870 -5.2508 -5.2379 -5.2059 -5.1947 -3.1550 -3.0908 -1.3253 -1.2525 2.5518 2.6552 2.9469 3.0668 7.2639 7.6060 8.4895 8.9277 9.5110 9.8644 10.3231 10.4595 k = 0.4632 0.0637 0.6124 ( 2690 PWs) bands (ev): -7.4905 -7.4328 -7.3881 -7.3782 -5.6143 -5.3886 -5.2503 -5.2380 -5.2061 -5.1945 -3.1620 -3.0981 -1.3185 -1.2465 2.5396 2.6409 2.9883 3.1030 7.2092 7.5169 8.4622 8.8490 9.6064 9.9740 10.3876 10.5173 k = 0.4559 0.0764 0.6124 ( 2689 PWs) bands (ev): -7.4900 -7.4330 -7.3885 -7.3782 -5.6129 -5.3904 -5.2497 -5.2382 -5.2063 -5.1944 -3.1697 -3.1060 -1.3114 -1.2400 2.5264 2.6262 3.0348 3.1444 7.1437 7.4156 8.4430 8.7793 9.7074 10.0854 10.4626 10.5807 k = 0.4485 0.0891 0.6124 ( 2685 PWs) bands (ev): -7.4894 -7.4332 -7.3889 -7.3782 -5.6113 -5.3924 -5.2490 -5.2383 -5.2064 -5.1942 -3.1775 -3.1142 -1.3042 -1.2335 2.5129 2.6116 3.0852 3.1895 7.0691 7.3077 8.4304 8.7191 9.8117 10.1974 10.5464 10.6481 k = 0.4412 0.1019 0.6124 ( 2686 PWs) bands (ev): -7.4888 -7.4335 -7.3893 -7.3781 -5.6097 -5.3946 -5.2483 -5.2384 -5.2066 -5.1941 -3.1854 -3.1225 -1.2970 -1.2271 2.4996 2.5975 3.1381 3.2368 6.9882 7.1980 8.4225 8.6681 9.9175 10.3090 10.6376 10.7184 k = 0.4338 0.1146 0.6124 ( 2680 PWs) bands (ev): -7.4882 -7.4337 -7.3897 -7.3781 -5.6080 -5.3968 -5.2476 -5.2386 -5.2067 -5.1939 -3.1929 -3.1306 -1.2903 -1.2209 2.4870 2.5844 3.1923 3.2849 6.9039 7.0903 8.4178 8.6254 10.0230 10.4193 10.7347 10.7901 k = 0.4265 0.1274 0.6124 ( 2680 PWs) bands (ev): -7.4876 -7.4340 -7.3901 -7.3780 -5.6063 -5.3990 -5.2469 -5.2387 -5.2068 -5.1938 -3.2001 -3.1382 -1.2840 -1.2153 2.4755 2.5723 3.2465 3.3321 6.8192 6.9878 8.4153 8.5900 10.1264 10.5274 10.8359 10.8626 k = 0.4191 0.1401 0.6124 ( 2682 PWs) bands (ev): -7.4871 -7.4343 -7.3906 -7.3780 -5.6046 -5.4012 -5.2462 -5.2389 -5.2069 -5.1937 -3.2065 -3.1452 -1.2784 -1.2102 2.4651 2.5616 3.2990 3.3771 6.7375 6.8932 8.4144 8.5607 10.2256 10.6319 10.9273 10.9475 k = 0.4118 0.1528 0.6124 ( 2687 PWs) bands (ev): -7.4865 -7.4346 -7.3909 -7.3780 -5.6031 -5.4032 -5.2456 -5.2391 -5.2070 -5.1936 -3.2122 -3.1514 -1.2735 -1.2057 2.4561 2.5523 3.3484 3.4180 6.6619 6.8087 8.4146 8.5368 10.3179 10.7309 10.9975 11.0537 k = 0.4044 0.1656 0.6124 ( 2684 PWs) bands (ev): -7.4861 -7.4348 -7.3912 -7.3779 -5.6017 -5.4049 -5.2451 -5.2392 -5.2071 -5.1935 -3.2170 -3.1566 -1.2694 -1.2020 2.4486 2.5446 3.3929 3.4534 6.5954 6.7362 8.4156 8.5176 10.4003 10.8216 11.0635 11.1618 k = 0.3971 0.1783 0.6124 ( 2684 PWs) bands (ev): -7.4857 -7.4350 -7.3915 -7.3779 -5.6006 -5.4064 -5.2447 -5.2393 -5.2071 -5.1934 -3.2208 -3.1609 -1.2662 -1.1990 2.4426 2.5385 3.4308 3.4819 6.5406 6.6776 8.4172 8.5025 10.4694 10.8998 11.1271 11.2668 k = 0.3897 0.1910 0.6124 ( 2684 PWs) bands (ev): -7.4854 -7.4352 -7.3917 -7.3779 -5.5998 -5.4075 -5.2443 -5.2394 -5.2071 -5.1933 -3.2236 -3.1639 -1.2639 -1.1969 2.4384 2.5341 3.4601 3.5023 6.4998 6.6344 8.4189 8.4914 10.5217 10.9597 11.1876 11.3616 k = 0.3824 0.2038 0.6124 ( 2690 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3779 -5.5992 -5.4081 -5.2441 -5.2395 -5.2071 -5.1933 -3.2253 -3.1658 -1.2625 -1.1956 2.4358 2.5315 3.4791 3.5142 6.4746 6.6079 8.4203 8.4846 10.5544 10.9969 11.2372 11.4330 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.3675 0.2122 0.6001 ( 2686 PWs) bands (ev): -7.4855 -7.4347 -7.3921 -7.3776 -5.6014 -5.4051 -5.2470 -5.2402 -5.2061 -5.1935 -3.2450 -3.1830 -1.2395 -1.1712 2.4094 2.5045 3.5217 3.5546 6.4792 6.6092 8.5772 8.6055 10.4752 10.9487 11.1951 11.3599 k = 0.3600 0.2078 0.5879 ( 2684 PWs) bands (ev): -7.4856 -7.4341 -7.3924 -7.3775 -5.6033 -5.4023 -5.2498 -5.2408 -5.2051 -5.1937 -3.2674 -3.2028 -1.2133 -1.1440 2.3895 2.4839 3.5593 3.5928 6.4908 6.6182 8.7173 8.7268 10.3884 10.8775 11.1597 11.2590 k = 0.3525 0.2035 0.5756 ( 2682 PWs) bands (ev): -7.4856 -7.4336 -7.3926 -7.3775 -5.6048 -5.3997 -5.2526 -5.2414 -5.2042 -5.1939 -3.2932 -3.2259 -1.1829 -1.1133 2.3753 2.4689 3.5985 3.6326 6.5007 6.6255 8.8153 8.8664 10.3051 10.7947 11.1513 11.1573 k = 0.3450 0.1992 0.5634 ( 2680 PWs) bands (ev): -7.4854 -7.4332 -7.3929 -7.3776 -5.6059 -5.3975 -5.2553 -5.2420 -5.2034 -5.1942 -3.3224 -3.2526 -1.1484 -1.0788 2.3668 2.4597 3.6390 3.6738 6.5088 6.6312 8.8977 8.9924 10.2247 10.7041 11.0542 11.1582 k = 0.3375 0.1949 0.5511 ( 2678 PWs) bands (ev): -7.4850 -7.4328 -7.3932 -7.3778 -5.6066 -5.3957 -5.2579 -5.2426 -5.2028 -5.1945 -3.3550 -3.2827 -1.1095 -1.0406 2.3642 2.4563 3.6810 3.7166 6.5147 6.6349 8.9639 9.1016 10.1468 10.6097 10.9499 11.1554 k = 0.3300 0.1905 0.5389 ( 2686 PWs) bands (ev): -7.4845 -7.4325 -7.3935 -7.3781 -5.6068 -5.3942 -5.2604 -5.2432 -5.2023 -5.1948 -3.3910 -3.3162 -1.0661 -0.9983 2.3673 2.4588 3.7242 3.7606 6.5185 6.6365 9.0144 9.1914 10.0706 10.5139 10.8449 11.1141 k = 0.3225 0.1862 0.5266 ( 2682 PWs) bands (ev): -7.4838 -7.4322 -7.3938 -7.3785 -5.6066 -5.3929 -5.2628 -5.2438 -5.2019 -5.1952 -3.4301 -3.3530 -1.0182 -0.9521 2.3762 2.4671 3.7685 3.8058 6.5197 6.6357 9.0509 9.2606 9.9955 10.4180 10.7399 11.0344 k = 0.3150 0.1819 0.5144 ( 2684 PWs) bands (ev): -7.4829 -7.4319 -7.3941 -7.3790 -5.6061 -5.3920 -5.2650 -5.2444 -5.2016 -5.1956 -3.4723 -3.3929 -0.9658 -0.9017 2.3908 2.4811 3.8139 3.8521 6.5183 6.6324 9.0757 9.3095 9.9215 10.3229 10.6354 10.9348 k = 0.3075 0.1775 0.5021 ( 2690 PWs) bands (ev): -7.4819 -7.4316 -7.3944 -7.3797 -5.6052 -5.3913 -5.2672 -5.2450 -5.2015 -5.1961 -3.5174 -3.4358 -0.9089 -0.8472 2.4108 2.5008 3.8603 3.8995 6.5142 6.6263 9.0910 9.3395 9.8492 10.2293 10.5321 10.8273 k = 0.3000 0.1732 0.4899 ( 2690 PWs) bands (ev): -7.4807 -7.4314 -7.3947 -7.3804 -5.6039 -5.3909 -5.2691 -5.2456 -5.2016 -5.1965 -3.5650 -3.4815 -0.8476 -0.7887 2.4363 2.5260 3.9075 3.9477 6.5071 6.6173 9.0991 9.3522 9.7801 10.1375 10.4304 10.7173 k = 0.2925 0.1689 0.4777 ( 2696 PWs) bands (ev): -7.4793 -7.4312 -7.3950 -7.3813 -5.6023 -5.3908 -5.2710 -5.2462 -5.2017 -5.1970 -3.6149 -3.5297 -0.7820 -0.7260 2.4670 2.5565 3.9554 3.9966 6.4971 6.6053 9.1020 9.3483 9.7172 10.0481 10.3308 10.6074 k = 0.2850 0.1645 0.4654 ( 2700 PWs) bands (ev): -7.4779 -7.4309 -7.3953 -7.3822 -5.6003 -5.3909 -5.2726 -5.2468 -5.2021 -5.1975 -3.6668 -3.5801 -0.7120 -0.6594 2.5028 2.5923 4.0040 4.0462 6.4841 6.5904 9.1009 9.3272 9.6644 9.9612 10.2334 10.4990 k = 0.2775 0.1602 0.4532 ( 2700 PWs) bands (ev): -7.4762 -7.4307 -7.3957 -7.3833 -5.5980 -5.3913 -5.2741 -5.2473 -5.2025 -5.1981 -3.7204 -3.6325 -0.6380 -0.5889 2.5435 2.6331 4.0530 4.0963 6.4681 6.5724 9.0968 9.2883 9.6251 9.8773 10.1388 10.3931 k = 0.2700 0.1559 0.4409 ( 2696 PWs) bands (ev): -7.4744 -7.4305 -7.3960 -7.3844 -5.5954 -5.3918 -5.2755 -5.2479 -5.2031 -5.1987 -3.7755 -3.6866 -0.5600 -0.5146 2.5889 2.6787 4.1024 4.1468 6.4491 6.5514 9.0900 9.2334 9.5994 9.7968 10.0473 10.2906 k = 0.2625 0.1516 0.4287 ( 2698 PWs) bands (ev): -7.4726 -7.4302 -7.3963 -7.3855 -5.5925 -5.3925 -5.2766 -5.2484 -5.2039 -5.1993 -3.8318 -3.7422 -0.4781 -0.4365 2.6389 2.7290 4.1520 4.1975 6.4273 6.5275 9.0803 9.1666 9.5845 9.7198 9.9597 10.1922 k = 0.2550 0.1472 0.4164 ( 2696 PWs) bands (ev): -7.4705 -7.4300 -7.3967 -7.3868 -5.5893 -5.3934 -5.2777 -5.2489 -5.2047 -5.1999 -3.8889 -3.7989 -0.3925 -0.3547 2.6931 2.7837 4.2017 4.2482 6.4029 6.5009 9.0674 9.0922 9.5760 9.6466 9.8773 10.0989 k = 0.2475 0.1429 0.4042 ( 2700 PWs) bands (ev): -7.4684 -7.4297 -7.3970 -7.3880 -5.5858 -5.3944 -5.2786 -5.2495 -5.2057 -5.2006 -3.9466 -3.8566 -0.3034 -0.2695 2.7515 2.8426 4.2514 4.2990 6.3759 6.4718 9.0134 9.0504 9.5688 9.5772 9.8029 10.0118 k = 0.2400 0.1386 0.3919 ( 2692 PWs) bands (ev): -7.4662 -7.4294 -7.3974 -7.3893 -5.5820 -5.3956 -5.2793 -5.2500 -5.2067 -5.2013 -4.0047 -3.9149 -0.2108 -0.1808 2.8138 2.9054 4.3009 4.3495 6.3467 6.4403 8.9323 9.0284 9.5110 9.5547 9.7428 9.9323 k = 0.2325 0.1342 0.3797 ( 2696 PWs) bands (ev): -7.4639 -7.4291 -7.3977 -7.3907 -5.5780 -5.3968 -5.2800 -5.2505 -5.2079 -5.2020 -4.0630 -3.9736 -0.1149 -0.0888 2.8798 2.9721 4.3502 4.3997 6.3155 6.4068 8.8502 9.0008 9.4470 9.5232 9.7064 9.8619 k = 0.2250 0.1299 0.3674 ( 2694 PWs) bands (ev): -7.4615 -7.4287 -7.3981 -7.3921 -5.5737 -5.3982 -5.2805 -5.2509 -5.2091 -5.2028 -4.1211 -4.0326 -0.0159 0.0064 2.9493 3.0422 4.3990 4.4495 6.2826 6.3714 8.7681 8.9674 9.3838 9.4721 9.6948 9.8018 k = 0.2175 0.1256 0.3552 ( 2694 PWs) bands (ev): -7.4590 -7.4283 -7.3985 -7.3934 -5.5692 -5.3996 -5.2809 -5.2514 -5.2104 -5.2036 -4.1789 -4.0915 0.0860 0.1047 3.0220 3.1156 4.4472 4.4986 6.2481 6.3344 8.6868 8.9285 9.3199 9.4102 9.6981 9.7525 k = 0.2100 0.1212 0.3429 ( 2698 PWs) bands (ev): -7.4565 -7.4280 -7.3989 -7.3948 -5.5644 -5.4011 -5.2811 -5.2519 -5.2118 -5.2045 -4.2362 -4.1503 0.1908 0.2059 3.0978 3.1920 4.4948 4.5470 6.2124 6.2960 8.6065 8.8850 9.2543 9.3449 9.7080 9.7135 k = 0.2025 0.1169 0.3307 ( 2696 PWs) bands (ev): -7.4540 -7.4275 -7.3993 -7.3961 -5.5594 -5.4026 -5.2813 -5.2524 -5.2132 -5.2053 -4.2928 -4.2087 0.2983 0.3098 3.1763 3.2711 4.5416 4.5945 6.1757 6.2566 8.5277 8.8378 9.1870 9.2793 9.6829 9.7199 k = 0.1950 0.1126 0.3184 ( 2690 PWs) bands (ev): -7.4514 -7.4271 -7.3997 -7.3975 -5.5541 -5.4041 -5.2814 -5.2528 -5.2146 -5.2062 -4.3486 -4.2666 0.4082 0.4165 3.2574 3.3526 4.5876 4.6410 6.1384 6.2163 8.4508 8.7880 9.1185 9.2150 9.6581 9.7313 k = 0.1875 0.1083 0.3062 ( 2686 PWs) bands (ev): -7.4488 -7.4266 -7.4001 -7.3988 -5.5486 -5.4055 -5.2813 -5.2533 -5.2160 -5.2071 -4.4034 -4.3237 0.5204 0.5256 3.3407 3.4363 4.6325 4.6863 6.1006 6.1755 8.3759 8.7364 9.0498 9.1527 9.6362 9.7400 k = 0.1800 0.1039 0.2939 ( 2686 PWs) bands (ev): -7.4462 -7.4261 -7.4005 -7.4000 -5.5429 -5.4069 -5.2812 -5.2538 -5.2174 -5.2081 -4.4571 -4.3801 0.6348 0.6371 3.4260 3.5217 4.6764 4.7305 6.0625 6.1342 8.3032 8.6834 8.9817 9.0926 9.6145 9.7441 k = 0.1725 0.0996 0.2817 ( 2690 PWs) bands (ev): -7.4436 -7.4255 -7.4013 -7.4009 -5.5369 -5.4083 -5.2810 -5.2542 -5.2189 -5.2090 -4.5095 -4.4355 0.7508 0.7511 3.5128 3.6085 4.7192 4.7734 6.0245 6.0927 8.2329 8.6294 8.9154 9.0351 9.5908 9.7421 k = 0.1650 0.0953 0.2694 ( 2690 PWs) bands (ev): -7.4410 -7.4250 -7.4025 -7.4014 -5.5306 -5.4095 -5.2808 -5.2547 -5.2203 -5.2100 -4.5606 -4.4898 0.8664 0.8692 3.6009 3.6963 4.7609 4.8149 5.9866 6.0512 8.1652 8.5744 8.8518 8.9802 9.5629 9.7322 k = 0.1575 0.0909 0.2572 ( 2698 PWs) bands (ev): -7.4385 -7.4244 -7.4036 -7.4018 -5.5242 -5.4106 -5.2804 -5.2552 -5.2216 -5.2110 -4.6102 -4.5429 0.9839 0.9888 3.6899 3.7845 4.8014 4.8549 5.9491 6.0100 8.1001 8.5180 8.7917 8.9281 9.5295 9.7132 k = 0.1500 0.0866 0.2449 ( 2697 PWs) bands (ev): -7.4360 -7.4237 -7.4047 -7.4022 -5.5174 -5.4115 -5.2800 -5.2557 -5.2230 -5.2121 -4.6584 -4.5948 1.1029 1.1097 3.7792 3.8727 4.8409 4.8936 5.9122 5.9691 8.0378 8.4598 8.7361 8.8788 9.4896 9.6840 k = 0.1425 0.0823 0.2327 ( 2701 PWs) bands (ev): -7.4336 -7.4231 -7.4057 -7.4027 -5.5104 -5.4122 -5.2796 -5.2562 -5.2242 -5.2131 -4.7049 -4.6452 1.2232 1.2316 3.8684 3.9603 4.8792 4.9308 5.8761 5.9287 7.9783 8.3995 8.6855 8.8325 9.4428 9.6441 k = 0.1350 0.0779 0.2205 ( 2705 PWs) bands (ev): -7.4312 -7.4224 -7.4066 -7.4032 -5.5031 -5.4127 -5.2791 -5.2567 -5.2254 -5.2142 -4.7498 -4.6942 1.3446 1.3543 3.9568 4.0465 4.9167 4.9667 5.8409 5.8890 7.9217 8.3367 8.6406 8.7892 9.3894 9.5934 k = 0.1275 0.0736 0.2082 ( 2705 PWs) bands (ev): -7.4290 -7.4217 -7.4074 -7.4036 -5.4956 -5.4128 -5.2786 -5.2572 -5.2266 -5.2152 -4.7930 -4.7417 1.4667 1.4773 4.0439 4.1305 4.9535 5.0014 5.8068 5.8502 7.8680 8.2713 8.6016 8.7490 9.3300 9.5328 k = 0.1200 0.0693 0.1960 ( 2709 PWs) bands (ev): -7.4268 -7.4210 -7.4082 -7.4041 -5.4877 -5.4126 -5.2780 -5.2577 -5.2277 -5.2163 -4.8345 -4.7875 1.5892 1.6005 4.1286 4.2114 4.9898 5.0351 5.7740 5.8125 7.8171 8.2032 8.5684 8.7119 9.2659 9.4633 k = 0.1125 0.0650 0.1837 ( 2705 PWs) bands (ev): -7.4248 -7.4203 -7.4089 -7.4046 -5.4796 -5.4119 -5.2774 -5.2583 -5.2286 -5.2174 -4.8742 -4.8317 1.7117 1.7233 4.2102 4.2882 5.0260 5.0681 5.7427 5.7760 7.7691 8.1326 8.5410 8.6781 9.1986 9.3866 k = 0.1050 0.0606 0.1715 ( 2711 PWs) bands (ev): -7.4229 -7.4195 -7.4096 -7.4051 -5.4711 -5.4108 -5.2767 -5.2588 -5.2295 -5.2185 -4.9121 -4.8741 1.8337 1.8453 4.2875 4.3597 5.0626 5.1008 5.7129 5.7411 7.7236 8.0599 8.5193 8.6477 9.1296 9.3046 k = 0.0975 0.0563 0.1592 ( 2703 PWs) bands (ev): -7.4211 -7.4187 -7.4101 -7.4056 -5.4623 -5.4092 -5.2761 -5.2594 -5.2303 -5.2195 -4.9483 -4.9148 1.9547 1.9661 4.3594 4.4247 5.0999 5.1336 5.6850 5.7080 7.6807 7.9853 8.5029 8.6208 9.0606 9.2195 k = 0.0900 0.0520 0.1470 ( 2707 PWs) bands (ev): -7.4194 -7.4180 -7.4106 -7.4060 -5.4531 -5.4070 -5.2754 -5.2600 -5.2310 -5.2206 -4.9827 -4.9537 2.0742 2.0850 4.4245 4.4821 5.1383 5.1672 5.6590 5.6768 7.6399 7.9096 8.4917 8.5975 8.9932 9.1335 k = 0.0825 0.0476 0.1347 ( 2707 PWs) bands (ev): -7.4179 -7.4172 -7.4110 -7.4065 -5.4436 -5.4041 -5.2748 -5.2607 -5.2316 -5.2217 -5.0154 -4.9906 2.1914 2.2013 4.4817 4.5307 5.1781 5.2019 5.6351 5.6480 7.6010 7.8333 8.4853 8.5779 8.9286 9.0486 k = 0.0750 0.0433 0.1225 ( 2707 PWs) bands (ev): -7.4166 -7.4165 -7.4113 -7.4070 -5.4337 -5.4005 -5.2742 -5.2614 -5.2321 -5.2227 -5.0463 -5.0257 2.3054 2.3143 4.5298 4.5701 5.2191 5.2382 5.6135 5.6218 7.5636 7.7575 8.4836 8.5622 8.8679 8.9670 k = 0.0675 0.0390 0.1102 ( 2707 PWs) bands (ev): -7.4158 -7.4154 -7.4115 -7.4075 -5.4235 -5.3961 -5.2736 -5.2622 -5.2324 -5.2237 -5.0754 -5.0588 2.4155 2.4231 4.5682 4.6000 5.2611 5.2759 5.5942 5.5984 7.5275 7.6833 8.4859 8.5504 8.8118 8.8904 k = 0.0600 0.0346 0.0980 ( 2709 PWs) bands (ev): -7.4151 -7.4143 -7.4117 -7.4079 -5.4128 -5.3909 -5.2732 -5.2631 -5.2327 -5.2247 -5.1027 -5.0898 2.5204 2.5266 4.5969 4.6208 5.3032 5.3147 5.5773 5.5780 7.4925 7.6120 8.4920 8.5426 8.7610 8.8203 k = 0.0525 0.0303 0.0857 ( 2709 PWs) bands (ev): -7.4144 -7.4134 -7.4118 -7.4084 -5.4018 -5.3848 -5.2728 -5.2642 -5.2329 -5.2257 -5.1283 -5.1186 2.6189 2.6238 4.6162 4.6332 5.3445 5.3537 5.5607 5.5627 7.4584 7.5452 8.5009 8.5387 8.7156 8.7580 k = 0.0450 0.0260 0.0735 ( 2717 PWs) bands (ev): -7.4138 -7.4127 -7.4119 -7.4088 -5.3905 -5.3779 -5.2726 -5.2654 -5.2329 -5.2267 -5.1519 -5.1451 2.7096 2.7131 4.6274 4.6387 5.3838 5.3914 5.5465 5.5503 7.4255 7.4841 8.5120 8.5382 8.6760 8.7042 k = 0.0375 0.0217 0.0612 ( 2717 PWs) bands (ev): -7.4132 -7.4121 -7.4118 -7.4093 -5.3789 -5.3702 -5.2728 -5.2671 -5.2329 -5.2275 -5.1735 -5.1691 2.7907 2.7930 4.6319 4.6388 5.4198 5.4265 5.5352 5.5400 7.3944 7.4304 8.5242 8.5408 8.6421 8.6593 k = 0.0300 0.0173 0.0490 ( 2719 PWs) bands (ev): -7.4127 -7.4117 -7.4117 -7.4097 -5.3672 -5.3618 -5.2734 -5.2693 -5.2327 -5.2284 -5.1928 -5.1902 2.8607 2.8620 4.6316 4.6353 5.4514 5.4574 5.5267 5.5317 7.3659 7.3853 8.5364 8.5456 8.6141 8.6234 k = 0.0225 0.0130 0.0367 ( 2719 PWs) bands (ev): -7.4122 -7.4116 -7.4113 -7.4101 -5.3558 -5.3529 -5.2749 -5.2723 -5.2325 -5.2292 -5.2090 -5.2076 2.9175 2.9181 4.6285 4.6301 5.4776 5.4827 5.5208 5.5251 7.3412 7.3498 8.5473 8.5515 8.5921 8.5963 k = 0.0150 0.0087 0.0245 ( 2723 PWs) bands (ev): -7.4118 -7.4114 -7.4112 -7.4105 -5.3455 -5.3443 -5.2774 -5.2763 -5.2321 -5.2299 -5.2213 -5.2206 2.9596 2.9598 4.6245 4.6249 5.4975 5.5012 5.5170 5.5203 7.3218 7.3244 8.5558 8.5573 8.5761 8.5776 k = 0.0075 0.0043 0.0122 ( 2733 PWs) bands (ev): -7.4115 -7.4113 -7.4111 -7.4108 -5.3376 -5.3374 -5.2805 -5.2803 -5.2317 -5.2306 -5.2288 -5.2285 2.9855 2.9855 4.6212 4.6213 5.5102 5.5122 5.5152 5.5170 7.3092 7.3095 8.5612 8.5615 8.5663 8.5666 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -7.4112 -7.4112 -7.4112 -7.4112 -5.3345 -5.3345 -5.2821 -5.2821 -5.2312 -5.2312 -5.2312 -5.2312 2.9943 2.9943 4.6200 4.6200 5.5152 5.5152 5.5152 5.5152 7.3047 7.3047 8.5630 8.5630 8.5630 8.5630 k = 0.0000 0.0000 0.0000 ( 2733 PWs) bands (ev): -7.4112 -7.4112 -7.4112 -7.4112 -5.3345 -5.3345 -5.2821 -5.2821 -5.2312 -5.2312 -5.2312 -5.2312 2.9943 2.9943 4.6200 4.6200 5.5152 5.5152 5.5152 5.5152 7.3047 7.3047 8.5630 8.5630 8.5630 8.5630 k = 0.0122 0.0070 0.0050 ( 2733 PWs) bands (ev): -7.4115 -7.4112 -7.4112 -7.4108 -5.3375 -5.3375 -5.2804 -5.2804 -5.2317 -5.2305 -5.2287 -5.2287 2.9856 2.9856 4.6212 4.6212 5.5118 5.5140 5.5140 5.5148 7.3093 7.3093 8.5621 8.5621 8.5656 8.5658 k = 0.0244 0.0141 0.0100 ( 2727 PWs) bands (ev): -7.4118 -7.4113 -7.4113 -7.4105 -5.3448 -5.3448 -5.2769 -5.2769 -5.2322 -5.2298 -5.2211 -5.2211 2.9600 2.9600 4.6248 4.6248 5.5045 5.5104 5.5104 5.5106 7.3231 7.3231 8.5595 8.5595 8.5735 8.5739 k = 0.0366 0.0211 0.0149 ( 2718 PWs) bands (ev): -7.4121 -7.4115 -7.4115 -7.4101 -5.3543 -5.3543 -5.2737 -5.2737 -5.2325 -5.2289 -5.2085 -5.2085 2.9183 2.9183 4.6297 4.6297 5.4935 5.5026 5.5045 5.5045 7.3458 7.3458 8.5561 8.5561 8.5866 8.5872 k = 0.0488 0.0282 0.0199 ( 2718 PWs) bands (ev): -7.4124 -7.4118 -7.4118 -7.4097 -5.3643 -5.3643 -5.2715 -5.2715 -5.2327 -5.2280 -5.1918 -5.1918 2.8619 2.8619 4.6350 4.6350 5.4790 5.4910 5.4967 5.4967 7.3770 7.3770 8.5531 8.5531 8.6047 8.6054 k = 0.0610 0.0352 0.0249 ( 2715 PWs) bands (ev): -7.4126 -7.4122 -7.4122 -7.4093 -5.3744 -5.3744 -5.2702 -5.2702 -5.2329 -5.2269 -5.1718 -5.1718 2.7924 2.7924 4.6393 4.6393 5.4613 5.4759 5.4872 5.4872 7.4161 7.4161 8.5519 8.5519 8.6275 8.6281 k = 0.0732 0.0422 0.0299 ( 2715 PWs) bands (ev): -7.4129 -7.4127 -7.4127 -7.4089 -5.3841 -5.3841 -5.2695 -5.2695 -5.2329 -5.2258 -5.1491 -5.1491 2.7115 2.7115 4.6414 4.6414 5.4404 5.4576 5.4764 5.4764 7.4625 7.4625 8.5538 8.5538 8.6546 8.6551 k = 0.0854 0.0493 0.0349 ( 2709 PWs) bands (ev): -7.4132 -7.4132 -7.4131 -7.4085 -5.3933 -5.3932 -5.2691 -5.2691 -5.2328 -5.2246 -5.1241 -5.1241 2.6206 2.6206 4.6405 4.6405 5.4168 5.4364 5.4643 5.4643 7.5153 7.5153 8.5603 8.5603 8.6857 8.6858 k = 0.0976 0.0563 0.0398 ( 2704 PWs) bands (ev): -7.4138 -7.4138 -7.4132 -7.4081 -5.4019 -5.4019 -5.2689 -5.2689 -5.2325 -5.2234 -5.0970 -5.0970 2.5214 2.5214 4.6358 4.6358 5.3908 5.4126 5.4510 5.4510 7.5739 7.5739 8.5725 8.5725 8.7198 8.7201 k = 0.1098 0.0634 0.0448 ( 2704 PWs) bands (ev): -7.4145 -7.4145 -7.4134 -7.4077 -5.4099 -5.4099 -5.2690 -5.2690 -5.2322 -5.2221 -5.0679 -5.0679 2.4152 2.4152 4.6270 4.6270 5.3626 5.3863 5.4368 5.4368 7.6371 7.6371 8.5914 8.5914 8.7566 8.7574 k = 0.1220 0.0704 0.0498 ( 2698 PWs) bands (ev): -7.4152 -7.4152 -7.4135 -7.4073 -5.4173 -5.4173 -5.2691 -5.2691 -5.2317 -5.2207 -5.0369 -5.0369 2.3031 2.3031 4.6142 4.6142 5.3325 5.3581 5.4213 5.4213 7.7041 7.7042 8.6179 8.6179 8.7956 8.7971 k = 0.1341 0.0774 0.0548 ( 2698 PWs) bands (ev): -7.4160 -7.4160 -7.4136 -7.4070 -5.4242 -5.4242 -5.2693 -5.2693 -5.2312 -5.2193 -5.0040 -5.0040 2.1862 2.1862 4.5975 4.5975 5.3010 5.3281 5.4047 5.4047 7.7738 7.7738 8.6526 8.6526 8.8362 8.8385 k = 0.1463 0.0845 0.0597 ( 2698 PWs) bands (ev): -7.4169 -7.4169 -7.4137 -7.4066 -5.4306 -5.4306 -5.2696 -5.2696 -5.2305 -5.2179 -4.9693 -4.9693 2.0654 2.0654 4.5772 4.5772 5.2683 5.2967 5.3869 5.3869 7.8450 7.8450 8.6960 8.6960 8.8778 8.8810 k = 0.1585 0.0915 0.0647 ( 2698 PWs) bands (ev): -7.4178 -7.4178 -7.4137 -7.4062 -5.4365 -5.4365 -5.2699 -5.2699 -5.2298 -5.2164 -4.9328 -4.9328 1.9414 1.9414 4.5540 4.5540 5.2346 5.2641 5.3677 5.3677 7.9166 7.9166 8.7488 8.7488 8.9199 8.9240 k = 0.1707 0.0986 0.0697 ( 2704 PWs) bands (ev): -7.4187 -7.4187 -7.4137 -7.4059 -5.4419 -5.4419 -5.2703 -5.2703 -5.2289 -5.2149 -4.8946 -4.8946 1.8151 1.8151 4.5281 4.5281 5.2003 5.2307 5.3473 5.3473 7.9874 7.9874 8.8110 8.8110 8.9618 8.9669 k = 0.1829 0.1056 0.0747 ( 2698 PWs) bands (ev): -7.4197 -7.4197 -7.4137 -7.4056 -5.4469 -5.4469 -5.2707 -5.2707 -5.2280 -5.2134 -4.8546 -4.8546 1.6870 1.6870 4.5002 4.5002 5.1656 5.1967 5.3257 5.3257 8.0565 8.0565 8.8830 8.8830 9.0031 9.0091 k = 0.1951 0.1127 0.0797 ( 2707 PWs) bands (ev): -7.4207 -7.4207 -7.4136 -7.4053 -5.4515 -5.4515 -5.2712 -5.2712 -5.2269 -5.2119 -4.8130 -4.8130 1.5577 1.5577 4.4708 4.4708 5.1307 5.1624 5.3030 5.3030 8.1230 8.1230 8.9646 8.9646 9.0432 9.0501 k = 0.2073 0.1197 0.0846 ( 2701 PWs) bands (ev): -7.4217 -7.4217 -7.4136 -7.4050 -5.4556 -5.4556 -5.2716 -5.2716 -5.2258 -5.2104 -4.7698 -4.7698 1.4277 1.4277 4.4402 4.4402 5.0959 5.1279 5.2795 5.2795 8.1862 8.1862 9.0555 9.0555 9.0815 9.0893 k = 0.2195 0.1267 0.0896 ( 2701 PWs) bands (ev): -7.4227 -7.4227 -7.4135 -7.4047 -5.4595 -5.4595 -5.2721 -5.2721 -5.2246 -5.2090 -4.7251 -4.7251 1.2975 1.2975 4.4089 4.4089 5.0614 5.0935 5.2552 5.2552 8.2457 8.2457 9.1178 9.1263 9.1553 9.1553 k = 0.2317 0.1338 0.0946 ( 2695 PWs) bands (ev): -7.4238 -7.4238 -7.4133 -7.4045 -5.4631 -5.4630 -5.2726 -5.2726 -5.2234 -5.2075 -4.6789 -4.6789 1.1676 1.1676 4.3773 4.3773 5.0273 5.0594 5.2304 5.2304 8.3013 8.3014 9.1515 9.1606 9.2633 9.2633 k = 0.2439 0.1408 0.0996 ( 2695 PWs) bands (ev): -7.4248 -7.4248 -7.4132 -7.4043 -5.4663 -5.4663 -5.2731 -5.2731 -5.2220 -5.2061 -4.6314 -4.6314 1.0384 1.0384 4.3456 4.3456 4.9939 5.0258 5.2053 5.2053 8.3530 8.3530 9.1825 9.1921 9.3788 9.3788 k = 0.2561 0.1479 0.1046 ( 2689 PWs) bands (ev): -7.4258 -7.4258 -7.4130 -7.4041 -5.4693 -5.4693 -5.2736 -5.2736 -5.2207 -5.2047 -4.5826 -4.5826 0.9102 0.9102 4.3141 4.3141 4.9613 4.9928 5.1802 5.1802 8.4007 8.4007 9.2105 9.2204 9.5009 9.5009 k = 0.2683 0.1549 0.1095 ( 2695 PWs) bands (ev): -7.4269 -7.4269 -7.4128 -7.4039 -5.4720 -5.4720 -5.2740 -5.2740 -5.2192 -5.2033 -4.5328 -4.5328 0.7835 0.7836 4.2832 4.2832 4.9296 4.9605 5.1552 5.1552 8.4445 8.4445 9.2353 9.2454 9.6289 9.6289 k = 0.2805 0.1619 0.1145 ( 2692 PWs) bands (ev): -7.4279 -7.4279 -7.4125 -7.4038 -5.4745 -5.4745 -5.2745 -5.2745 -5.2178 -5.2021 -4.4820 -4.4820 0.6587 0.6588 4.2529 4.2529 4.8989 4.9292 5.1306 5.1306 8.4845 8.4845 9.2570 9.2671 9.7620 9.7620 k = 0.2927 0.1690 0.1195 ( 2683 PWs) bands (ev): -7.4289 -7.4289 -7.4123 -7.4037 -5.4768 -5.4768 -5.2750 -5.2750 -5.2163 -5.2008 -4.4305 -4.4304 0.5362 0.5362 4.2234 4.2234 4.8695 4.8989 5.1064 5.1064 8.5208 8.5208 9.2756 9.2856 9.8994 9.8994 k = 0.3049 0.1760 0.1245 ( 2692 PWs) bands (ev): -7.4299 -7.4299 -7.4120 -7.4036 -5.4789 -5.4789 -5.2754 -5.2754 -5.2148 -5.1997 -4.3784 -4.3784 0.4164 0.4164 4.1950 4.1950 4.8413 4.8697 5.0830 5.0830 8.5536 8.5536 9.2912 9.3009 10.0402 10.0402 k = 0.3171 0.1831 0.1294 ( 2695 PWs) bands (ev): -7.4308 -7.4308 -7.4117 -7.4036 -5.4808 -5.4808 -5.2759 -5.2759 -5.2133 -5.1986 -4.3260 -4.3260 0.2996 0.2996 4.1678 4.1678 4.8145 4.8418 5.0604 5.0604 8.5830 8.5830 9.3040 9.3133 10.1837 10.1837 k = 0.3293 0.1901 0.1344 ( 2695 PWs) bands (ev): -7.4317 -7.4317 -7.4114 -7.4036 -5.4825 -5.4825 -5.2763 -5.2763 -5.2117 -5.1977 -4.2737 -4.2737 0.1864 0.1864 4.1419 4.1419 4.7891 4.8152 5.0388 5.0388 8.6093 8.6093 9.3143 9.3231 10.3288 10.3288 k = 0.3415 0.1971 0.1394 ( 2695 PWs) bands (ev): -7.4326 -7.4326 -7.4111 -7.4036 -5.4840 -5.4840 -5.2767 -5.2767 -5.2102 -5.1968 -4.2216 -4.2216 0.0771 0.0771 4.1173 4.1173 4.7653 4.7900 5.0182 5.0182 8.6324 8.6324 9.3222 9.3304 10.4743 10.4743 k = 0.3537 0.2042 0.1444 ( 2692 PWs) bands (ev): -7.4334 -7.4334 -7.4107 -7.4036 -5.4854 -5.4854 -5.2770 -5.2770 -5.2087 -5.1960 -4.1702 -4.1702 -0.0277 -0.0277 4.0943 4.0943 4.7431 4.7663 4.9988 4.9988 8.6528 8.6528 9.3280 9.3356 10.6185 10.6185 k = 0.3659 0.2112 0.1494 ( 2692 PWs) bands (ev): -7.4342 -7.4342 -7.4104 -7.4037 -5.4867 -5.4867 -5.2774 -5.2774 -5.2073 -5.1953 -4.1199 -4.1199 -0.1275 -0.1275 4.0728 4.0728 4.7225 4.7442 4.9807 4.9807 8.6705 8.6705 9.3322 9.3391 10.7591 10.7591 k = 0.3780 0.2183 0.1543 ( 2704 PWs) bands (ev): -7.4349 -7.4349 -7.4100 -7.4038 -5.4878 -5.4878 -5.2777 -5.2777 -5.2058 -5.1947 -4.0711 -4.0711 -0.2218 -0.2218 4.0530 4.0530 4.7037 4.7237 4.9640 4.9640 8.6858 8.6858 9.3348 9.3411 10.8924 10.8924 k = 0.3902 0.2253 0.1593 ( 2695 PWs) bands (ev): -7.4355 -7.4355 -7.4096 -7.4040 -5.4888 -5.4888 -5.2780 -5.2780 -5.2044 -5.1942 -4.0243 -4.0243 -0.3101 -0.3100 4.0349 4.0349 4.6866 4.7049 4.9487 4.9487 8.6989 8.6989 9.3364 9.3419 11.0131 11.0131 k = 0.4024 0.2323 0.1643 ( 2701 PWs) bands (ev): -7.4362 -7.4362 -7.4092 -7.4041 -5.4897 -5.4897 -5.2783 -5.2783 -5.2031 -5.1939 -3.9800 -3.9800 -0.3915 -0.3915 4.0186 4.0186 4.6714 4.6878 4.9348 4.9348 8.7100 8.7100 9.3370 9.3419 11.1141 11.1141 k = 0.4146 0.2394 0.1693 ( 2701 PWs) bands (ev): -7.4367 -7.4367 -7.4088 -7.4043 -5.4905 -5.4905 -5.2785 -5.2785 -5.2018 -5.1936 -3.9389 -3.9389 -0.4657 -0.4657 4.0041 4.0041 4.6580 4.6725 4.9225 4.9225 8.7193 8.7193 9.3370 9.3412 11.1893 11.1893 k = 0.4268 0.2464 0.1743 ( 2701 PWs) bands (ev): -7.4372 -7.4372 -7.4085 -7.4045 -5.4911 -5.4911 -5.2787 -5.2787 -5.2006 -5.1935 -3.9016 -3.9016 -0.5317 -0.5317 3.9914 3.9914 4.6465 4.6590 4.9117 4.9117 8.7270 8.7270 9.3365 9.3401 11.2381 11.2381 k = 0.4390 0.2535 0.1792 ( 2707 PWs) bands (ev): -7.4376 -7.4376 -7.4081 -7.4048 -5.4917 -5.4917 -5.2789 -5.2789 -5.1995 -5.1935 -3.8686 -3.8686 -0.5891 -0.5891 3.9807 3.9807 4.6368 4.6474 4.9026 4.9026 8.7332 8.7332 9.3359 9.3388 11.2664 11.2664 k = 0.4512 0.2605 0.1842 ( 2713 PWs) bands (ev): -7.4379 -7.4379 -7.4077 -7.4051 -5.4921 -5.4921 -5.2790 -5.2790 -5.1984 -5.1936 -3.8406 -3.8406 -0.6371 -0.6371 3.9718 3.9718 4.6291 4.6376 4.8951 4.8951 8.7380 8.7380 9.3351 9.3375 11.2815 11.2815 k = 0.4634 0.2676 0.1892 ( 2701 PWs) bands (ev): -7.4381 -7.4381 -7.4073 -7.4053 -5.4925 -5.4925 -5.2791 -5.2791 -5.1974 -5.1938 -3.8181 -3.8181 -0.6752 -0.6752 3.9649 3.9649 4.6234 4.6298 4.8892 4.8892 8.7417 8.7417 9.3345 9.3362 11.2891 11.2891 k = 0.4756 0.2746 0.1942 ( 2695 PWs) bands (ev): -7.4383 -7.4383 -7.4070 -7.4056 -5.4927 -5.4927 -5.2792 -5.2792 -5.1966 -5.1941 -3.8017 -3.8017 -0.7028 -0.7028 3.9600 3.9600 4.6196 4.6238 4.8850 4.8850 8.7442 8.7442 9.3340 9.3352 11.2927 11.2927 k = 0.4878 0.2816 0.1991 ( 2692 PWs) bands (ev): -7.4384 -7.4384 -7.4066 -7.4059 -5.4928 -5.4928 -5.2793 -5.2793 -5.1958 -5.1945 -3.7916 -3.7916 -0.7195 -0.7195 3.9570 3.9570 4.6177 4.6198 4.8825 4.8825 8.7457 8.7457 9.3338 9.3344 11.2942 11.2942 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -7.4385 -7.4385 -7.4063 -7.4063 -5.4929 -5.4929 -5.2793 -5.2793 -5.1951 -5.1951 -3.7883 -3.7883 -0.7251 -0.7251 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3340 9.3340 11.2946 11.2946 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -7.4385 -7.4385 -7.4063 -7.4063 -5.4929 -5.4929 -5.2793 -5.2793 -5.1951 -5.1951 -3.7883 -3.7883 -0.7251 -0.7251 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3340 9.3340 11.2946 11.2946 k = 0.5043 0.2762 0.2112 ( 2692 PWs) bands (ev): -7.4407 -7.4364 -7.4062 -7.4062 -5.5008 -5.4850 -5.2804 -5.2780 -5.1951 -5.1951 -3.7907 -3.7838 -0.7270 -0.7241 3.9379 3.9546 4.5858 4.5875 4.9173 4.9252 8.7447 8.7493 9.3332 9.3332 11.2852 11.3130 k = 0.5086 0.2638 0.2182 ( 2694 PWs) bands (ev): -7.4432 -7.4345 -7.4059 -7.4058 -5.5086 -5.4772 -5.2814 -5.2765 -5.1952 -5.1952 -3.7909 -3.7773 -0.7297 -0.7238 3.9006 3.9336 4.5203 4.5279 5.0038 5.0148 8.7445 8.7537 9.3312 9.3317 11.2839 11.3395 k = 0.5129 0.2513 0.2252 ( 2692 PWs) bands (ev): -7.4457 -7.4328 -7.4056 -7.4053 -5.5163 -5.4694 -5.2822 -5.2750 -5.1953 -5.1952 -3.7891 -3.7688 -0.7332 -0.7244 3.8455 3.8933 4.4517 4.4668 5.1102 5.1211 8.7450 8.7586 9.3293 9.3308 11.2882 11.3713 k = 0.5172 0.2389 0.2323 ( 2698 PWs) bands (ev): -7.4482 -7.4315 -7.4051 -7.4045 -5.5239 -5.4619 -5.2829 -5.2733 -5.1954 -5.1953 -3.7851 -3.7584 -0.7377 -0.7260 3.7750 3.8354 4.3897 4.4117 5.2252 5.2341 8.7453 8.7630 9.3296 9.3330 11.2939 11.4038 k = 0.5216 0.2265 0.2393 ( 2700 PWs) bands (ev): -7.4508 -7.4304 -7.4046 -7.4034 -5.5313 -5.4546 -5.2833 -5.2716 -5.1956 -5.1955 -3.7789 -3.7460 -0.7431 -0.7285 3.6929 3.7630 4.3358 4.3631 5.3444 5.3497 8.7445 8.7658 9.3348 9.3405 11.2961 11.4311 k = 0.5259 0.2140 0.2464 ( 2703 PWs) bands (ev): -7.4534 -7.4297 -7.4040 -7.4021 -5.5384 -5.4476 -5.2834 -5.2698 -5.1958 -5.1956 -3.7705 -3.7318 -0.7496 -0.7320 3.6028 3.6799 4.2886 4.3194 5.4652 5.4655 8.7420 8.7658 9.3472 9.3555 11.2895 11.4467 k = 0.5302 0.2016 0.2534 ( 2703 PWs) bands (ev): -7.4560 -7.4292 -7.4034 -7.4006 -5.5453 -5.4410 -5.2834 -5.2680 -5.1960 -5.1957 -3.7600 -3.7157 -0.7573 -0.7368 3.5082 3.5902 4.2457 4.2787 5.5798 5.5856 8.7376 8.7628 9.3686 9.3797 11.2702 11.4460 k = 0.5345 0.1891 0.2604 ( 2701 PWs) bands (ev): -7.4585 -7.4289 -7.4027 -7.3989 -5.5518 -5.4347 -5.2831 -5.2661 -5.1963 -5.1959 -3.7473 -3.6979 -0.7664 -0.7428 3.4116 3.4971 4.2055 4.2397 5.6913 5.7043 8.7318 8.7573 9.3998 9.4137 11.2367 11.4274 k = 0.5388 0.1767 0.2675 ( 2703 PWs) bands (ev): -7.4610 -7.4287 -7.4020 -7.3972 -5.5580 -5.4289 -5.2825 -5.2641 -5.1966 -5.1960 -3.7325 -3.6784 -0.7769 -0.7502 3.3150 3.4031 4.1664 4.2014 5.7988 5.8199 8.7257 8.7506 9.4407 9.4575 11.1894 11.3926 k = 0.5431 0.1642 0.2745 ( 2699 PWs) bands (ev): -7.4634 -7.4287 -7.4013 -7.3954 -5.5638 -5.4236 -5.2817 -5.2622 -5.1970 -5.1961 -3.7156 -3.6572 -0.7889 -0.7593 3.2199 3.3099 4.1279 4.1632 5.9009 5.9310 8.7209 8.7445 9.4904 9.5106 11.1307 11.3449 k = 0.5474 0.1518 0.2816 ( 2696 PWs) bands (ev): -7.4657 -7.4288 -7.4006 -7.3936 -5.5693 -5.4188 -5.2806 -5.2603 -5.1974 -5.1962 -3.6966 -3.6345 -0.8027 -0.7700 3.1275 3.2188 4.0893 4.1249 5.9968 6.0363 8.7187 8.7410 9.5475 9.5721 11.0634 11.2880 k = 0.5517 0.1394 0.2886 ( 2696 PWs) bands (ev): -7.4679 -7.4290 -7.3999 -7.3918 -5.5743 -5.4146 -5.2793 -5.2584 -5.1978 -5.1963 -3.6756 -3.6103 -0.8184 -0.7826 3.0387 3.1311 4.0506 4.0863 6.0852 6.1347 8.7203 8.7417 9.6105 9.6411 10.9909 11.2254 k = 0.5560 0.1269 0.2956 ( 2696 PWs) bands (ev): -7.4700 -7.4293 -7.3992 -7.3901 -5.5790 -5.4109 -5.2778 -5.2566 -5.1982 -5.1963 -3.6527 -3.5847 -0.8360 -0.7972 2.9543 3.0474 4.0117 4.0474 6.1653 6.2250 8.7266 8.7481 9.6775 9.7165 10.9165 11.1599 k = 0.5603 0.1145 0.3027 ( 2693 PWs) bands (ev): -7.4720 -7.4296 -7.3985 -7.3884 -5.5832 -5.4077 -5.2760 -5.2548 -5.1987 -5.1963 -3.6281 -3.5579 -0.8557 -0.8138 2.8747 2.9684 3.9727 4.0084 6.2364 6.3061 8.7379 8.7610 9.7464 9.7973 10.8440 11.0945 k = 0.5647 0.1020 0.3097 ( 2691 PWs) bands (ev): -7.4739 -7.4299 -7.3978 -7.3869 -5.5870 -5.4051 -5.2741 -5.2531 -5.1992 -5.1963 -3.6018 -3.5299 -0.8774 -0.8326 2.8007 2.8947 3.9337 3.9693 6.2982 6.3775 8.7538 8.7804 9.8145 9.8825 10.7775 11.0316 k = 0.5690 0.0896 0.3167 ( 2695 PWs) bands (ev): -7.4756 -7.4303 -7.3972 -7.3854 -5.5904 -5.4029 -5.2720 -5.2515 -5.1997 -5.1962 -3.5740 -3.5009 -0.9013 -0.8536 2.7325 2.8267 3.8949 3.9304 6.3505 6.4386 8.7733 8.8055 9.8784 9.9711 10.7224 10.9740 k = 0.5733 0.0771 0.3238 ( 2691 PWs) bands (ev): -7.4772 -7.4306 -7.3966 -7.3841 -5.5933 -5.4013 -5.2698 -5.2499 -5.2002 -5.1961 -3.5448 -3.4711 -0.9272 -0.8766 2.6704 2.7649 3.8565 3.8918 6.3935 6.4895 8.7946 8.8343 9.9343 10.0622 10.6847 10.9244 k = 0.5776 0.0647 0.3308 ( 2694 PWs) bands (ev): -7.4787 -7.4310 -7.3960 -7.3829 -5.5959 -5.4001 -5.2675 -5.2485 -5.2007 -5.1959 -3.5147 -3.4406 -0.9551 -0.9017 2.6149 2.7094 3.8186 3.8537 6.4277 6.5305 8.8152 8.8638 9.9790 10.1546 10.6704 10.8856 k = 0.5819 0.0523 0.3379 ( 2694 PWs) bands (ev): -7.4800 -7.4314 -7.3954 -7.3818 -5.5980 -5.3994 -5.2652 -5.2472 -5.2012 -5.1958 -3.4837 -3.4098 -0.9847 -0.9287 2.5659 2.6605 3.7814 3.8164 6.4538 6.5624 8.8323 8.8895 10.0123 10.2472 10.6832 10.8605 k = 0.5862 0.0398 0.3449 ( 2693 PWs) bands (ev): -7.4812 -7.4318 -7.3949 -7.3808 -5.5997 -5.3990 -5.2629 -5.2460 -5.2018 -5.1955 -3.4522 -3.3789 -1.0157 -0.9573 2.5237 2.6183 3.7452 3.7799 6.4727 6.5861 8.8430 8.9065 10.0391 10.3389 10.7217 10.8516 k = 0.5905 0.0274 0.3519 ( 2691 PWs) bands (ev): -7.4823 -7.4322 -7.3944 -7.3800 -5.6010 -5.3990 -5.2605 -5.2449 -5.2024 -5.1952 -3.4206 -3.3482 -1.0477 -0.9870 2.4883 2.5828 3.7100 3.7445 6.4853 6.6026 8.8447 8.9097 10.0675 10.4287 10.7810 10.8604 k = 0.5948 0.0149 0.3590 ( 2691 PWs) bands (ev): -7.4832 -7.4326 -7.3939 -7.3793 -5.6020 -5.3993 -5.2582 -5.2439 -5.2029 -5.1950 -3.3892 -3.3181 -1.0803 -1.0176 2.4596 2.5542 3.6761 3.7104 6.4927 6.6131 8.8353 8.8959 10.1048 10.5162 10.8550 10.8869 k = 0.5991 0.0025 0.3660 ( 2685 PWs) bands (ev): -7.4839 -7.4330 -7.3935 -7.3788 -5.6026 -5.3999 -5.2559 -5.2430 -5.2035 -5.1947 -3.3587 -3.2890 -1.1128 -1.0484 2.4376 2.5322 3.6436 3.6776 6.4958 6.6187 8.8139 8.8639 10.1548 10.6012 10.9290 10.9386 k = 0.6034-0.0100 0.3731 ( 2683 PWs) bands (ev): -7.4845 -7.4334 -7.3931 -7.3783 -5.6028 -5.4008 -5.2537 -5.2422 -5.2041 -5.1944 -3.3294 -3.2614 -1.1446 -1.0788 2.4222 2.5168 3.6127 3.6464 6.4955 6.6204 8.7807 8.8152 10.2170 10.6841 10.9826 11.0281 k = 0.6078-0.0224 0.3801 ( 2677 PWs) bands (ev): -7.4849 -7.4337 -7.3928 -7.3780 -5.6027 -5.4019 -5.2516 -5.2415 -5.2047 -5.1941 -3.3021 -3.2358 -1.1748 -1.1079 2.4130 2.5078 3.5834 3.6169 6.4925 6.6191 8.7365 8.7524 10.2881 10.7645 11.0426 11.1208 k = 0.6121-0.0348 0.3871 ( 2681 PWs) bands (ev): -7.4852 -7.4341 -7.3925 -7.3778 -5.6022 -5.4032 -5.2496 -5.2409 -5.2053 -5.1938 -3.2774 -3.2129 -1.2026 -1.1351 2.4100 2.5049 3.5560 3.5892 6.4875 6.6157 8.6789 8.6829 10.3635 10.8408 11.1037 11.2144 k = 0.6164-0.0473 0.3942 ( 2685 PWs) bands (ev): -7.4853 -7.4345 -7.3922 -7.3777 -5.6015 -5.4048 -5.2476 -5.2404 -5.2059 -5.1936 -3.2559 -3.1932 -1.2271 -1.1593 2.4129 2.5080 3.5305 3.5634 6.4812 6.6109 8.5976 8.6215 10.4380 10.9098 11.1613 11.3064 k = 0.6207-0.0597 0.4012 ( 2688 PWs) bands (ev): -7.4853 -7.4349 -7.3920 -7.3777 -5.6004 -5.4065 -5.2458 -5.2399 -5.2065 -5.1934 -3.2385 -3.1775 -1.2472 -1.1796 2.4213 2.5166 3.5070 3.5397 6.4739 6.6052 8.5109 8.5541 10.5067 10.9674 11.2127 11.3915 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.6176-0.0679 0.4203 ( 2690 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3779 -5.5992 -5.4081 -5.2441 -5.2395 -5.2071 -5.1933 -3.2253 -3.1658 -1.2625 -1.1956 2.4358 2.5315 3.4791 3.5142 6.4746 6.6079 8.4203 8.4846 10.5545 10.9969 11.2372 11.4330 k = 0.6103-0.0637 0.4323 ( 2684 PWs) bands (ev): -7.4854 -7.4352 -7.3917 -7.3779 -5.5998 -5.4075 -5.2443 -5.2394 -5.2071 -5.1933 -3.2236 -3.1639 -1.2639 -1.1969 2.4384 2.5341 3.4601 3.5023 6.4998 6.6344 8.4189 8.4914 10.5217 10.9597 11.1876 11.3616 k = 0.6029-0.0594 0.4443 ( 2684 PWs) bands (ev): -7.4857 -7.4350 -7.3915 -7.3779 -5.6006 -5.4064 -5.2447 -5.2393 -5.2071 -5.1934 -3.2208 -3.1609 -1.2662 -1.1990 2.4426 2.5385 3.4308 3.4819 6.5406 6.6776 8.4172 8.5025 10.4694 10.8998 11.1271 11.2668 k = 0.5956-0.0552 0.4563 ( 2684 PWs) bands (ev): -7.4861 -7.4348 -7.3912 -7.3779 -5.6017 -5.4049 -5.2451 -5.2392 -5.2071 -5.1935 -3.2170 -3.1566 -1.2694 -1.2020 2.4486 2.5446 3.3929 3.4534 6.5954 6.7362 8.4156 8.5176 10.4003 10.8216 11.0635 11.1618 k = 0.5882-0.0509 0.4683 ( 2687 PWs) bands (ev): -7.4865 -7.4346 -7.3909 -7.3780 -5.6031 -5.4032 -5.2456 -5.2391 -5.2070 -5.1936 -3.2122 -3.1514 -1.2735 -1.2057 2.4561 2.5523 3.3484 3.4180 6.6619 6.8087 8.4146 8.5368 10.3179 10.7309 10.9975 11.0537 k = 0.5809-0.0467 0.4803 ( 2682 PWs) bands (ev): -7.4871 -7.4343 -7.3906 -7.3780 -5.6046 -5.4012 -5.2462 -5.2389 -5.2069 -5.1937 -3.2065 -3.1452 -1.2784 -1.2102 2.4651 2.5616 3.2990 3.3771 6.7375 6.8932 8.4144 8.5607 10.2256 10.6319 10.9273 10.9475 k = 0.5735-0.0425 0.4923 ( 2680 PWs) bands (ev): -7.4876 -7.4340 -7.3901 -7.3780 -5.6063 -5.3991 -5.2469 -5.2387 -5.2068 -5.1938 -3.2000 -3.1382 -1.2840 -1.2153 2.4755 2.5723 3.2465 3.3321 6.8192 6.9878 8.4153 8.5900 10.1264 10.5274 10.8359 10.8626 k = 0.5662-0.0382 0.5043 ( 2680 PWs) bands (ev): -7.4882 -7.4337 -7.3897 -7.3781 -5.6080 -5.3968 -5.2476 -5.2386 -5.2067 -5.1939 -3.1929 -3.1306 -1.2903 -1.2209 2.4870 2.5844 3.1923 3.2849 6.9039 7.0903 8.4178 8.6254 10.0230 10.4193 10.7347 10.7901 k = 0.5588-0.0340 0.5163 ( 2686 PWs) bands (ev): -7.4888 -7.4335 -7.3893 -7.3781 -5.6097 -5.3946 -5.2483 -5.2384 -5.2066 -5.1941 -3.1854 -3.1225 -1.2970 -1.2271 2.4996 2.5975 3.1381 3.2368 6.9882 7.1980 8.4225 8.6681 9.9175 10.3090 10.6376 10.7184 k = 0.5515-0.0297 0.5283 ( 2685 PWs) bands (ev): -7.4894 -7.4332 -7.3889 -7.3782 -5.6113 -5.3924 -5.2490 -5.2383 -5.2064 -5.1942 -3.1775 -3.1142 -1.3042 -1.2335 2.5129 2.6116 3.0852 3.1895 7.0691 7.3077 8.4304 8.7191 9.8117 10.1974 10.5464 10.6481 k = 0.5441-0.0255 0.5403 ( 2689 PWs) bands (ev): -7.4900 -7.4330 -7.3885 -7.3782 -5.6129 -5.3904 -5.2497 -5.2382 -5.2063 -5.1944 -3.1697 -3.1060 -1.3114 -1.2400 2.5264 2.6262 3.0348 3.1444 7.1437 7.4156 8.4430 8.7793 9.7074 10.0854 10.4626 10.5807 k = 0.5368-0.0212 0.5523 ( 2690 PWs) bands (ev): -7.4905 -7.4328 -7.3881 -7.3782 -5.6143 -5.3886 -5.2503 -5.2380 -5.2061 -5.1945 -3.1620 -3.0981 -1.3186 -1.2465 2.5396 2.6409 2.9883 3.1030 7.2092 7.5169 8.4622 8.8490 9.6064 9.9740 10.3876 10.5173 k = 0.5294-0.0170 0.5643 ( 2692 PWs) bands (ev): -7.4909 -7.4327 -7.3878 -7.3782 -5.6155 -5.3870 -5.2508 -5.2379 -5.2059 -5.1947 -3.1550 -3.0908 -1.3253 -1.2525 2.5518 2.6552 2.9469 3.0668 7.2639 7.6060 8.4895 8.9277 9.5110 9.8644 10.3231 10.4595 k = 0.5221-0.0127 0.5764 ( 2698 PWs) bands (ev): -7.4913 -7.4325 -7.3876 -7.3782 -5.6165 -5.3858 -5.2512 -5.2379 -5.2057 -5.1948 -3.1488 -3.0845 -1.3313 -1.2579 2.5622 2.6682 2.9121 3.0371 7.3064 7.6778 8.5251 9.0130 9.4247 9.7586 10.2707 10.4088 k = 0.5147-0.0085 0.5884 ( 2702 PWs) bands (ev): -7.4915 -7.4325 -7.3874 -7.3782 -5.6172 -5.3849 -5.2516 -5.2378 -5.2056 -5.1949 -3.1439 -3.0795 -1.3361 -1.2622 2.5700 2.6788 2.8855 3.0153 7.3363 7.7286 8.5650 9.0995 9.3529 9.6608 10.2325 10.3673 k = 0.5074-0.0042 0.6004 ( 2720 PWs) bands (ev): -7.4917 -7.4324 -7.3873 -7.3782 -5.6176 -5.3843 -5.2518 -5.2378 -5.2056 -5.1950 -3.1406 -3.0763 -1.3394 -1.2651 2.5745 2.6856 2.8689 3.0021 7.3536 7.7576 8.5993 9.1741 9.3035 9.5819 10.2098 10.3380 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -7.4918 -7.4324 -7.3873 -7.3782 -5.6178 -5.3841 -5.2519 -5.2378 -5.2055 -5.1950 -3.1395 -3.0751 -1.3405 -1.2662 2.5759 2.6879 2.8634 2.9978 7.3592 7.7666 8.6135 9.2076 9.2853 9.5482 10.2028 10.3265 k = 0.5000-0.0000 0.6124 ( 2720 PWs) bands (ev): -7.4918 -7.4324 -7.3873 -7.3782 -5.6178 -5.3841 -5.2519 -5.2378 -5.2055 -5.1950 -3.1395 -3.0751 -1.3405 -1.2662 2.5759 2.6879 2.8634 2.9978 7.3592 7.7666 8.6135 9.2076 9.2853 9.5482 10.2028 10.3265 k = 0.5000 0.0087 0.6000 ( 2716 PWs) bands (ev): -7.4917 -7.4324 -7.3873 -7.3782 -5.6177 -5.3842 -5.2519 -5.2378 -5.2055 -5.1950 -3.1420 -3.0775 -1.3378 -1.2635 2.5717 2.6820 2.8730 3.0054 7.3555 7.7590 8.6157 9.2071 9.2876 9.5449 10.2034 10.3439 k = 0.5000 0.0175 0.5876 ( 2702 PWs) bands (ev): -7.4915 -7.4323 -7.3875 -7.3781 -5.6175 -5.3842 -5.2522 -5.2379 -5.2054 -5.1950 -3.1494 -3.0845 -1.3296 -1.2556 2.5605 2.6674 2.8991 3.0271 7.3444 7.7370 8.6215 9.2066 9.2930 9.5370 10.2105 10.3897 k = 0.5000 0.0262 0.5753 ( 2704 PWs) bands (ev): -7.4913 -7.4323 -7.3877 -7.3781 -5.6172 -5.3844 -5.2527 -5.2381 -5.2052 -5.1950 -3.1616 -3.0960 -1.3162 -1.2427 2.5452 2.6489 2.9364 3.0601 7.3263 7.7021 8.6284 9.2074 9.2982 9.5301 10.2299 10.4544 k = 0.5000 0.0350 0.5629 ( 2704 PWs) bands (ev): -7.4909 -7.4323 -7.3880 -7.3782 -5.6167 -5.3847 -5.2534 -5.2384 -5.2050 -5.1951 -3.1781 -3.1117 -1.2981 -1.2253 2.5288 2.6302 2.9813 3.1015 7.3014 7.6564 8.6337 9.2083 9.3013 9.5319 10.2626 10.5321 k = 0.5000 0.0437 0.5505 ( 2700 PWs) bands (ev): -7.4905 -7.4322 -7.3884 -7.3782 -5.6161 -5.3850 -5.2542 -5.2387 -5.2048 -5.1952 -3.1985 -3.1311 -1.2758 -1.2038 2.5137 2.6134 3.0315 3.1491 7.2702 7.6018 8.6350 9.2026 9.3075 9.5480 10.3067 10.6191 k = 0.5000 0.0525 0.5381 ( 2692 PWs) bands (ev): -7.4899 -7.4321 -7.3889 -7.3783 -5.6154 -5.3854 -5.2552 -5.2392 -5.2044 -5.1953 -3.2223 -3.1539 -1.2499 -1.1789 2.5014 2.5999 3.0856 3.2013 7.2332 7.5403 8.6312 9.1823 9.3270 9.5784 10.3596 10.7130 k = 0.5000 0.0612 0.5258 ( 2698 PWs) bands (ev): -7.4892 -7.4320 -7.3894 -7.3785 -5.6144 -5.3859 -5.2564 -5.2397 -5.2041 -5.1954 -3.2490 -3.1794 -1.2210 -1.1512 2.4931 2.5909 3.1427 3.2568 7.1909 7.4732 8.6226 9.1492 9.3612 9.6201 10.4180 10.8118 k = 0.5000 0.0700 0.5134 ( 2696 PWs) bands (ev): -7.4885 -7.4319 -7.3900 -7.3787 -5.6133 -5.3865 -5.2576 -5.2403 -5.2037 -5.1955 -3.2780 -3.2072 -1.1899 -1.1215 2.4896 2.5869 3.2021 3.3147 7.1437 7.4015 8.6104 9.1095 9.4060 9.6699 10.4787 10.9140 k = 0.5000 0.0787 0.5010 ( 2696 PWs) bands (ev): -7.4876 -7.4317 -7.3906 -7.3790 -5.6121 -5.3872 -5.2591 -5.2411 -5.2033 -5.1957 -3.3088 -3.2368 -1.1573 -1.0904 2.4917 2.5885 3.2632 3.3745 7.0920 7.3259 8.5961 9.0674 9.4576 9.7249 10.5381 11.0175 k = 0.5000 0.0875 0.4887 ( 2694 PWs) bands (ev): -7.4866 -7.4316 -7.3913 -7.3794 -5.6106 -5.3880 -5.2606 -5.2419 -5.2029 -5.1958 -3.3409 -3.2678 -1.1237 -1.0586 2.4996 2.5963 3.3256 3.4354 7.0360 7.2471 8.5811 9.0254 9.5127 9.7827 10.5922 11.1197 k = 0.5000 0.0962 0.4763 ( 2696 PWs) bands (ev): -7.4855 -7.4314 -7.3919 -7.3799 -5.6089 -5.3890 -5.2623 -5.2428 -5.2024 -5.1959 -3.3738 -3.2998 -1.0898 -1.0267 2.5140 2.6105 3.3887 3.4970 6.9758 7.1652 8.5669 8.9853 9.5685 9.8406 10.6367 11.2162 k = 0.5000 0.1050 0.4639 ( 2692 PWs) bands (ev): -7.4843 -7.4312 -7.3926 -7.3805 -5.6069 -5.3901 -5.2640 -5.2439 -5.2019 -5.1961 -3.4071 -3.3323 -1.0562 -0.9952 2.5350 2.6315 3.4523 3.5588 6.9117 7.0806 8.5544 8.9479 9.6220 9.8951 10.6680 11.2992 k = 0.5000 0.1137 0.4515 ( 2694 PWs) bands (ev): -7.4830 -7.4310 -7.3934 -7.3813 -5.6047 -5.3915 -5.2658 -5.2450 -5.2015 -5.1962 -3.4403 -3.3650 -1.0233 -0.9646 2.5629 2.6595 3.5159 3.6204 6.8437 6.9934 8.5446 8.9139 9.6701 9.9419 10.6852 11.3552 k = 0.5000 0.1225 0.4392 ( 2700 PWs) bands (ev): -7.4816 -7.4307 -7.3941 -7.3822 -5.6022 -5.3931 -5.2676 -5.2463 -5.2010 -5.1964 -3.4732 -3.3977 -0.9916 -0.9353 2.5978 2.6945 3.5791 3.6814 6.7717 6.9035 8.5379 8.8839 9.7095 9.9752 10.6929 11.3708 k = 0.5000 0.1312 0.4268 ( 2692 PWs) bands (ev): -7.4800 -7.4305 -7.3948 -7.3832 -5.5994 -5.3949 -5.2695 -5.2477 -5.2005 -5.1964 -3.5054 -3.4300 -0.9613 -0.9076 2.6399 2.7367 3.6417 3.7414 6.6956 6.8109 8.5349 8.8582 9.7365 9.9887 10.7006 11.3502 k = 0.5000 0.1400 0.4144 ( 2690 PWs) bands (ev): -7.4783 -7.4302 -7.3956 -7.3843 -5.5963 -5.3970 -5.2713 -5.2492 -5.2000 -5.1965 -3.5367 -3.4617 -0.9328 -0.8819 2.6890 2.7859 3.7033 3.8002 6.6155 6.7156 8.5359 8.8369 9.7475 9.9785 10.7188 11.3143 k = 0.5000 0.1487 0.4021 ( 2690 PWs) bands (ev): -7.4766 -7.4299 -7.3964 -7.3855 -5.5929 -5.3994 -5.2732 -5.2508 -5.1995 -5.1965 -3.5668 -3.4927 -0.9063 -0.8581 2.7451 2.8420 3.7637 3.8574 6.5311 6.6175 8.5409 8.8199 9.7400 9.9457 10.7527 11.2823 k = 0.5000 0.1575 0.3897 ( 2692 PWs) bands (ev): -7.4747 -7.4297 -7.3972 -7.3869 -5.5891 -5.4022 -5.2749 -5.2524 -5.1991 -5.1966 -3.5955 -3.5227 -0.8818 -0.8366 2.8081 2.9048 3.8225 3.9127 6.4425 6.5164 8.5500 8.8073 9.7136 9.8959 10.8017 11.2641 k = 0.5000 0.1662 0.3773 ( 2690 PWs) bands (ev): -7.4727 -7.4294 -7.3980 -7.3884 -5.5850 -5.4054 -5.2766 -5.2542 -5.1986 -5.1965 -3.6227 -3.5516 -0.8595 -0.8172 2.8775 2.9741 3.8797 3.9659 6.3496 6.4124 8.5631 8.7986 9.6709 9.8355 10.8617 11.2630 k = 0.5000 0.1750 0.3649 ( 2692 PWs) bands (ev): -7.4706 -7.4291 -7.3987 -7.3900 -5.5805 -5.4090 -5.2781 -5.2561 -5.1982 -5.1965 -3.6481 -3.5793 -0.8392 -0.8000 2.9532 3.0492 3.9348 4.0169 6.2525 6.3052 8.5797 8.7934 9.6171 9.7693 10.9284 11.2777 k = 0.5000 0.1837 0.3526 ( 2692 PWs) bands (ev): -7.4684 -7.4289 -7.3995 -7.3917 -5.5757 -5.4130 -5.2795 -5.2580 -5.1977 -5.1964 -3.6717 -3.6056 -0.8211 -0.7849 3.0345 3.1298 3.9880 4.0655 6.1512 6.1950 8.5995 8.7911 9.5585 9.7005 10.9977 11.3048 k = 0.5000 0.1925 0.3402 ( 2694 PWs) bands (ev): -7.4662 -7.4288 -7.4003 -7.3935 -5.5705 -5.4175 -5.2807 -5.2599 -5.1973 -5.1963 -3.6933 -3.6305 -0.8050 -0.7718 3.1209 3.2151 4.0392 4.1118 6.0459 6.0818 8.6216 8.7906 9.5006 9.6320 11.0662 11.3395 k = 0.5000 0.2012 0.3278 ( 2698 PWs) bands (ev): -7.4638 -7.4287 -7.4011 -7.3953 -5.5649 -5.4225 -5.2818 -5.2619 -5.1970 -5.1962 -3.7129 -3.6539 -0.7908 -0.7607 3.2117 3.3044 4.0884 4.1559 5.9370 5.9658 8.6451 8.7908 9.4478 9.5663 11.1307 11.3768 k = 0.5000 0.2099 0.3155 ( 2696 PWs) bands (ev): -7.4613 -7.4287 -7.4018 -7.3971 -5.5589 -5.4280 -5.2825 -5.2638 -5.1966 -5.1960 -3.7304 -3.6756 -0.7783 -0.7513 3.3059 3.3965 4.1360 4.1980 5.8247 5.8473 8.6687 8.7907 9.4031 9.5058 11.1879 11.4114 k = 0.5000 0.2187 0.3031 ( 2694 PWs) bands (ev): -7.4588 -7.4288 -7.4026 -7.3988 -5.5526 -5.4339 -5.2831 -5.2658 -5.1963 -5.1959 -3.7457 -3.6957 -0.7675 -0.7436 3.4023 3.4902 4.1825 4.2386 5.7094 5.7268 8.6911 8.7892 9.3684 9.4527 11.2347 11.4381 k = 0.5000 0.2274 0.2907 ( 2696 PWs) bands (ev): -7.4563 -7.4291 -7.4033 -7.4005 -5.5460 -5.4402 -5.2834 -5.2677 -5.1960 -5.1958 -3.7588 -3.7139 -0.7582 -0.7373 3.4994 3.5834 4.2288 4.2787 5.5917 5.6050 8.7107 8.7856 9.3442 9.4089 11.2687 11.4521 k = 0.5000 0.2362 0.2784 ( 2696 PWs) bands (ev): -7.4536 -7.4296 -7.4039 -7.4020 -5.5390 -5.4470 -5.2835 -5.2696 -5.1958 -5.1956 -3.7697 -3.7304 -0.7503 -0.7324 3.5951 3.6738 4.2764 4.3195 5.4720 5.4829 8.7262 8.7801 9.3300 9.3754 11.2887 11.4506 k = 0.5000 0.2449 0.2660 ( 2698 PWs) bands (ev): -7.4510 -7.4304 -7.4045 -7.4033 -5.5318 -5.4541 -5.2833 -5.2715 -5.1956 -5.1955 -3.7784 -3.7450 -0.7435 -0.7287 3.6866 3.7580 4.3272 4.3627 5.3513 5.3617 8.7366 8.7733 9.3240 9.3525 11.2960 11.4339 k = 0.5000 0.2537 0.2536 ( 2692 PWs) bands (ev): -7.4484 -7.4314 -7.4051 -7.4044 -5.5243 -5.4615 -5.2829 -5.2732 -5.1954 -5.1953 -3.7848 -3.7577 -0.7379 -0.7261 3.7705 3.8319 4.3837 4.4106 5.2312 5.2423 8.7423 8.7662 9.3237 9.3392 11.2942 11.4060 k = 0.5000 0.2624 0.2412 ( 2694 PWs) bands (ev): -7.4458 -7.4328 -7.4056 -7.4053 -5.5167 -5.4691 -5.2823 -5.2749 -5.1953 -5.1952 -3.7889 -3.7684 -0.7334 -0.7245 3.8427 3.8912 4.4477 4.4652 5.1148 5.1265 8.7442 8.7596 9.3266 9.3334 11.2885 11.3728 k = 0.5000 0.2712 0.2289 ( 2688 PWs) bands (ev): -7.4432 -7.4344 -7.4059 -7.4058 -5.5088 -5.4769 -5.2814 -5.2765 -5.1952 -5.1952 -3.7909 -3.7771 -0.7297 -0.7238 3.8993 3.9327 4.5179 4.5264 5.0067 5.0178 8.7444 8.7539 9.3303 9.3324 11.2840 11.3404 k = 0.5000 0.2799 0.2165 ( 2692 PWs) bands (ev): -7.4408 -7.4363 -7.4062 -7.4062 -5.5009 -5.4849 -5.2804 -5.2780 -5.1951 -5.1951 -3.7907 -3.7837 -0.7270 -0.7240 3.9375 3.9544 4.5850 4.5868 4.9183 4.9263 8.7447 8.7494 9.3330 9.3333 11.2851 11.3134 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -7.4385 -7.4385 -7.4063 -7.4063 -5.4929 -5.4929 -5.2793 -5.2793 -5.1951 -5.1951 -3.7883 -3.7883 -0.7251 -0.7251 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3340 9.3340 11.2946 11.2946 k = 0.5000 0.2887 0.2041 ( 2692 PWs) bands (ev): -7.4385 -7.4385 -7.4063 -7.4063 -5.4929 -5.4929 -5.2793 -5.2793 -5.1951 -5.1951 -3.7883 -3.7883 -0.7251 -0.7251 3.9560 3.9560 4.6178 4.6178 4.8816 4.8816 8.7462 8.7462 9.3340 9.3340 11.2946 11.2946 k = 0.4957 0.2862 0.2182 ( 2692 PWs) bands (ev): -7.4407 -7.4364 -7.4062 -7.4062 -5.5008 -5.4850 -5.2804 -5.2780 -5.1951 -5.1951 -3.7907 -3.7838 -0.7270 -0.7241 3.9379 3.9546 4.5858 4.5875 4.9173 4.9252 8.7447 8.7493 9.3332 9.3332 11.2852 11.3130 k = 0.4914 0.2837 0.2323 ( 2694 PWs) bands (ev): -7.4432 -7.4345 -7.4059 -7.4058 -5.5086 -5.4772 -5.2814 -5.2765 -5.1952 -5.1952 -3.7909 -3.7773 -0.7297 -0.7238 3.9006 3.9336 4.5203 4.5279 5.0038 5.0148 8.7445 8.7537 9.3312 9.3317 11.2839 11.3395 k = 0.4871 0.2812 0.2464 ( 2692 PWs) bands (ev): -7.4457 -7.4328 -7.4056 -7.4053 -5.5163 -5.4694 -5.2822 -5.2750 -5.1953 -5.1952 -3.7891 -3.7688 -0.7332 -0.7244 3.8455 3.8933 4.4517 4.4668 5.1102 5.1211 8.7450 8.7586 9.3293 9.3308 11.2882 11.3713 k = 0.4828 0.2787 0.2604 ( 2698 PWs) bands (ev): -7.4482 -7.4315 -7.4051 -7.4045 -5.5239 -5.4619 -5.2829 -5.2733 -5.1954 -5.1953 -3.7851 -3.7584 -0.7377 -0.7260 3.7750 3.8354 4.3897 4.4117 5.2252 5.2341 8.7453 8.7630 9.3296 9.3330 11.2939 11.4038 k = 0.4784 0.2762 0.2745 ( 2700 PWs) bands (ev): -7.4508 -7.4304 -7.4046 -7.4034 -5.5313 -5.4546 -5.2833 -5.2716 -5.1956 -5.1955 -3.7789 -3.7460 -0.7431 -0.7285 3.6929 3.7630 4.3358 4.3631 5.3444 5.3497 8.7445 8.7658 9.3348 9.3405 11.2961 11.4311 k = 0.4741 0.2737 0.2886 ( 2703 PWs) bands (ev): -7.4534 -7.4297 -7.4040 -7.4021 -5.5384 -5.4476 -5.2834 -5.2698 -5.1958 -5.1956 -3.7705 -3.7318 -0.7496 -0.7320 3.6028 3.6799 4.2886 4.3194 5.4652 5.4655 8.7420 8.7658 9.3472 9.3555 11.2895 11.4467 k = 0.4698 0.2713 0.3027 ( 2703 PWs) bands (ev): -7.4560 -7.4292 -7.4034 -7.4006 -5.5453 -5.4410 -5.2834 -5.2680 -5.1960 -5.1957 -3.7600 -3.7157 -0.7573 -0.7368 3.5082 3.5902 4.2457 4.2787 5.5798 5.5856 8.7376 8.7628 9.3686 9.3797 11.2702 11.4460 k = 0.4655 0.2688 0.3167 ( 2701 PWs) bands (ev): -7.4585 -7.4289 -7.4027 -7.3989 -5.5518 -5.4347 -5.2831 -5.2661 -5.1963 -5.1959 -3.7473 -3.6979 -0.7664 -0.7428 3.4116 3.4971 4.2055 4.2397 5.6913 5.7043 8.7318 8.7573 9.3998 9.4137 11.2367 11.4274 k = 0.4612 0.2663 0.3308 ( 2703 PWs) bands (ev): -7.4610 -7.4287 -7.4020 -7.3972 -5.5580 -5.4289 -5.2825 -5.2641 -5.1966 -5.1960 -3.7325 -3.6784 -0.7769 -0.7502 3.3150 3.4031 4.1664 4.2014 5.7988 5.8199 8.7257 8.7506 9.4407 9.4575 11.1894 11.3926 k = 0.4569 0.2638 0.3449 ( 2699 PWs) bands (ev): -7.4634 -7.4287 -7.4013 -7.3954 -5.5638 -5.4236 -5.2817 -5.2622 -5.1970 -5.1961 -3.7156 -3.6572 -0.7889 -0.7593 3.2199 3.3099 4.1279 4.1632 5.9009 5.9310 8.7209 8.7445 9.4904 9.5106 11.1307 11.3449 k = 0.4526 0.2613 0.3590 ( 2696 PWs) bands (ev): -7.4657 -7.4288 -7.4006 -7.3936 -5.5693 -5.4188 -5.2806 -5.2603 -5.1974 -5.1962 -3.6966 -3.6345 -0.8027 -0.7700 3.1275 3.2189 4.0893 4.1249 5.9968 6.0363 8.7187 8.7410 9.5475 9.5721 11.0634 11.2880 k = 0.4483 0.2588 0.3731 ( 2696 PWs) bands (ev): -7.4679 -7.4290 -7.3999 -7.3918 -5.5743 -5.4146 -5.2793 -5.2584 -5.1978 -5.1963 -3.6756 -3.6103 -0.8184 -0.7826 3.0387 3.1311 4.0506 4.0863 6.0852 6.1347 8.7203 8.7417 9.6105 9.6411 10.9909 11.2254 k = 0.4440 0.2563 0.3871 ( 2696 PWs) bands (ev): -7.4700 -7.4293 -7.3992 -7.3901 -5.5790 -5.4109 -5.2778 -5.2566 -5.1982 -5.1963 -3.6527 -3.5847 -0.8360 -0.7972 2.9543 3.0474 4.0117 4.0474 6.1653 6.2250 8.7266 8.7481 9.6775 9.7165 10.9165 11.1599 k = 0.4397 0.2538 0.4012 ( 2693 PWs) bands (ev): -7.4720 -7.4296 -7.3985 -7.3884 -5.5832 -5.4077 -5.2760 -5.2548 -5.1987 -5.1963 -3.6281 -3.5579 -0.8556 -0.8138 2.8747 2.9684 3.9727 4.0084 6.2364 6.3061 8.7379 8.7610 9.7464 9.7972 10.8440 11.0945 k = 0.4353 0.2513 0.4153 ( 2691 PWs) bands (ev): -7.4739 -7.4299 -7.3978 -7.3869 -5.5870 -5.4051 -5.2741 -5.2531 -5.1992 -5.1963 -3.6018 -3.5299 -0.8774 -0.8326 2.8007 2.8947 3.9337 3.9693 6.2982 6.3774 8.7538 8.7804 9.8145 9.8825 10.7775 11.0316 k = 0.4310 0.2489 0.4294 ( 2695 PWs) bands (ev): -7.4756 -7.4303 -7.3972 -7.3854 -5.5904 -5.4029 -5.2720 -5.2515 -5.1997 -5.1962 -3.5740 -3.5009 -0.9013 -0.8536 2.7325 2.8267 3.8949 3.9304 6.3505 6.4386 8.7733 8.8055 9.8784 9.9711 10.7224 10.9740 k = 0.4267 0.2464 0.4434 ( 2691 PWs) bands (ev): -7.4772 -7.4306 -7.3966 -7.3841 -5.5933 -5.4013 -5.2698 -5.2499 -5.2002 -5.1961 -3.5448 -3.4711 -0.9272 -0.8766 2.6704 2.7649 3.8565 3.8918 6.3935 6.4895 8.7946 8.8343 9.9343 10.0622 10.6847 10.9244 k = 0.4224 0.2439 0.4575 ( 2694 PWs) bands (ev): -7.4787 -7.4310 -7.3960 -7.3829 -5.5959 -5.4001 -5.2675 -5.2485 -5.2007 -5.1959 -3.5147 -3.4406 -0.9551 -0.9017 2.6149 2.7094 3.8186 3.8537 6.4277 6.5305 8.8152 8.8638 9.9790 10.1546 10.6704 10.8856 k = 0.4181 0.2414 0.4716 ( 2694 PWs) bands (ev): -7.4800 -7.4314 -7.3954 -7.3818 -5.5980 -5.3994 -5.2652 -5.2472 -5.2012 -5.1958 -3.4837 -3.4098 -0.9847 -0.9287 2.5659 2.6605 3.7814 3.8164 6.4538 6.5624 8.8323 8.8895 10.0123 10.2472 10.6832 10.8605 k = 0.4138 0.2389 0.4857 ( 2693 PWs) bands (ev): -7.4812 -7.4318 -7.3949 -7.3808 -5.5997 -5.3990 -5.2629 -5.2460 -5.2018 -5.1955 -3.4522 -3.3789 -1.0157 -0.9573 2.5237 2.6183 3.7452 3.7799 6.4727 6.5861 8.8431 8.9065 10.0391 10.3389 10.7217 10.8516 k = 0.4095 0.2364 0.4998 ( 2691 PWs) bands (ev): -7.4823 -7.4322 -7.3944 -7.3800 -5.6010 -5.3990 -5.2605 -5.2449 -5.2024 -5.1952 -3.4206 -3.3482 -1.0477 -0.9871 2.4883 2.5828 3.7100 3.7445 6.4853 6.6026 8.8447 8.9098 10.0675 10.4287 10.7810 10.8604 k = 0.4052 0.2339 0.5138 ( 2691 PWs) bands (ev): -7.4832 -7.4326 -7.3939 -7.3793 -5.6020 -5.3993 -5.2582 -5.2439 -5.2029 -5.1950 -3.3892 -3.3181 -1.0803 -1.0176 2.4596 2.5542 3.6761 3.7104 6.4927 6.6131 8.8353 8.8959 10.1048 10.5162 10.8550 10.8869 k = 0.4009 0.2314 0.5279 ( 2685 PWs) bands (ev): -7.4839 -7.4330 -7.3935 -7.3788 -5.6026 -5.3999 -5.2559 -5.2430 -5.2035 -5.1947 -3.3587 -3.2890 -1.1128 -1.0484 2.4376 2.5322 3.6436 3.6776 6.4958 6.6187 8.8139 8.8639 10.1548 10.6012 10.9290 10.9386 k = 0.3966 0.2289 0.5420 ( 2683 PWs) bands (ev): -7.4845 -7.4334 -7.3931 -7.3783 -5.6028 -5.4008 -5.2537 -5.2422 -5.2041 -5.1944 -3.3294 -3.2614 -1.1446 -1.0788 2.4222 2.5168 3.6127 3.6464 6.4955 6.6204 8.7807 8.8152 10.2170 10.6841 10.9826 11.0281 k = 0.3922 0.2265 0.5561 ( 2677 PWs) bands (ev): -7.4849 -7.4337 -7.3928 -7.3780 -5.6027 -5.4019 -5.2516 -5.2415 -5.2047 -5.1941 -3.3021 -3.2358 -1.1748 -1.1079 2.4130 2.5078 3.5834 3.6169 6.4925 6.6191 8.7365 8.7524 10.2881 10.7645 11.0426 11.1208 k = 0.3879 0.2240 0.5701 ( 2681 PWs) bands (ev): -7.4852 -7.4341 -7.3925 -7.3778 -5.6022 -5.4032 -5.2496 -5.2409 -5.2053 -5.1938 -3.2774 -3.2129 -1.2026 -1.1351 2.4100 2.5049 3.5560 3.5892 6.4875 6.6157 8.6789 8.6829 10.3635 10.8408 11.1037 11.2144 k = 0.3836 0.2215 0.5842 ( 2685 PWs) bands (ev): -7.4853 -7.4345 -7.3922 -7.3777 -5.6015 -5.4048 -5.2476 -5.2404 -5.2059 -5.1936 -3.2560 -3.1932 -1.2271 -1.1593 2.4129 2.5080 3.5305 3.5634 6.4812 6.6109 8.5976 8.6215 10.4380 10.9098 11.1612 11.3064 k = 0.3793 0.2190 0.5983 ( 2688 PWs) bands (ev): -7.4853 -7.4349 -7.3920 -7.3777 -5.6004 -5.4065 -5.2458 -5.2399 -5.2065 -5.1934 -3.2385 -3.1775 -1.2472 -1.1796 2.4213 2.5166 3.5070 3.5397 6.4739 6.6052 8.5109 8.5541 10.5067 10.9674 11.2127 11.3915 k = 0.3750 0.2165 0.6124 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.6250-0.0722 0.4082 ( 2686 PWs) bands (ev): -7.4852 -7.4353 -7.3918 -7.3778 -5.5991 -5.4084 -5.2441 -5.2395 -5.2071 -5.1933 -3.2258 -3.1664 -1.2620 -1.1952 2.4349 2.5306 3.4857 3.5181 6.4660 6.5990 8.4208 8.4822 10.5656 11.0094 11.2579 11.4608 k = 0.6176-0.0849 0.4082 ( 2690 PWs) bands (ev): -7.4847 -7.4360 -7.3916 -7.3782 -5.5963 -5.4119 -5.2412 -5.2389 -5.2083 -5.1932 -3.2100 -3.1532 -1.2806 -1.2158 2.4651 2.5613 3.4520 3.4840 6.4518 6.5878 8.2637 8.3531 10.6577 11.0659 11.3379 11.5606 k = 0.6103-0.0976 0.4082 ( 2680 PWs) bands (ev): -7.4840 -7.4368 -7.3913 -7.3785 -5.5932 -5.4157 -5.2383 -5.2383 -5.2094 -5.1931 -3.1969 -3.1428 -1.2961 -1.2337 2.5001 2.5966 3.4199 3.4517 6.4362 6.5755 8.1053 8.2184 10.7533 11.1256 11.4278 11.6617 k = 0.6029-0.1104 0.4082 ( 2684 PWs) bands (ev): -7.4832 -7.4376 -7.3911 -7.3790 -5.5896 -5.4199 -5.2377 -5.2354 -5.2106 -5.1931 -3.1863 -3.1349 -1.3088 -1.2492 2.5396 2.6362 3.3896 3.4213 6.4195 6.5621 7.9477 8.0808 10.8519 11.1916 11.5224 11.7642 k = 0.5956-0.1231 0.4082 ( 2672 PWs) bands (ev): -7.4823 -7.4386 -7.3908 -7.3795 -5.5856 -5.4244 -5.2370 -5.2326 -5.2119 -5.1932 -3.1780 -3.1293 -1.3190 -1.2626 2.5831 2.6797 3.3611 3.3928 6.4016 6.5476 7.7929 7.9426 10.9533 11.2642 11.6187 11.8679 k = 0.5882-0.1358 0.4082 ( 2684 PWs) bands (ev): -7.4812 -7.4397 -7.3905 -7.3800 -5.5813 -5.4292 -5.2364 -5.2298 -5.2131 -5.1933 -3.1715 -3.1257 -1.3271 -1.2741 2.6302 2.7263 3.3343 3.3662 6.3826 6.5317 7.6430 7.8061 11.0571 11.3431 11.7150 11.9724 k = 0.5809-0.1486 0.4082 ( 2694 PWs) bands (ev): -7.4800 -7.4408 -7.3903 -7.3806 -5.5766 -5.4344 -5.2358 -5.2271 -5.2144 -5.1935 -3.1666 -3.1239 -1.3332 -1.2840 2.6801 2.7755 3.3094 3.3417 6.3624 6.5142 7.4997 7.6732 11.1626 11.4274 11.8097 12.0772 k = 0.5735-0.1613 0.4082 ( 2694 PWs) bands (ev): -7.4786 -7.4421 -7.3900 -7.3812 -5.5715 -5.4399 -5.2351 -5.2245 -5.2155 -5.1938 -3.1630 -3.1234 -1.3378 -1.2926 2.7321 2.8263 3.2863 3.3193 6.3410 6.4945 7.3652 7.5458 11.2694 11.5158 11.9018 12.1816 k = 0.5662-0.1741 0.4082 ( 2694 PWs) bands (ev): -7.4771 -7.4435 -7.3898 -7.3818 -5.5661 -5.4456 -5.2345 -5.2221 -5.2165 -5.1942 -3.1604 -3.1242 -1.3409 -1.2999 2.7852 2.8779 3.2651 3.2990 6.3185 6.4717 7.2417 7.4257 11.3766 11.6072 11.9901 12.2848 k = 0.5588-0.1868 0.4082 ( 2694 PWs) bands (ev): -7.4755 -7.4450 -7.3895 -7.3824 -5.5603 -5.4517 -5.2338 -5.2206 -5.2168 -5.1946 -3.1586 -3.1259 -1.3430 -1.3063 2.8385 2.9293 3.2457 3.2810 6.2950 6.4452 7.1317 7.3144 11.4835 11.7001 12.0734 12.3859 k = 0.5515-0.1995 0.4082 ( 2686 PWs) bands (ev): -7.4737 -7.4466 -7.3892 -7.3830 -5.5543 -5.4579 -5.2331 -5.2206 -5.2155 -5.1952 -3.1573 -3.1282 -1.3441 -1.3118 2.8906 2.9792 3.2281 3.2653 6.2709 6.4140 7.0374 7.2132 11.5890 11.7928 12.1507 12.4838 k = 0.5441-0.2123 0.4082 ( 2682 PWs) bands (ev): -7.4719 -7.4483 -7.3889 -7.3836 -5.5480 -5.4644 -5.2324 -5.2214 -5.2135 -5.1958 -3.1563 -3.1310 -1.3444 -1.3166 2.9405 3.0264 3.2123 3.2518 6.2467 6.3780 6.9607 7.1233 11.6919 11.8832 12.2210 12.5757 k = 0.5368-0.2250 0.4082 ( 2702 PWs) bands (ev): -7.4701 -7.4501 -7.3886 -7.3842 -5.5414 -5.4712 -5.2317 -5.2225 -5.2115 -5.1966 -3.1554 -3.1341 -1.3441 -1.3209 2.9867 3.0697 3.1982 3.2407 6.2236 6.3382 6.9021 7.0454 11.7906 11.9683 12.2840 12.6453 k = 0.5294-0.2377 0.4082 ( 2702 PWs) bands (ev): -7.4681 -7.4520 -7.3883 -7.3848 -5.5347 -5.4780 -5.2309 -5.2235 -5.2094 -5.1975 -3.1545 -3.1372 -1.3433 -1.3247 3.0279 3.1075 3.1859 3.2317 6.2029 6.2971 6.8608 6.9796 11.8832 12.0437 12.3406 12.6651 k = 0.5221-0.2505 0.4082 ( 2706 PWs) bands (ev): -7.4661 -7.4539 -7.3879 -7.3853 -5.5278 -5.4850 -5.2301 -5.2246 -5.2075 -5.1986 -3.1534 -3.1403 -1.3421 -1.3281 3.0631 3.1378 3.1760 3.2245 6.1865 6.2578 6.8349 6.9258 11.9672 12.1035 12.3933 12.6584 k = 0.5147-0.2632 0.4082 ( 2698 PWs) bands (ev): -7.4641 -7.4559 -7.3875 -7.3858 -5.5208 -5.4921 -5.2293 -5.2256 -5.2057 -5.1997 -3.1520 -3.1433 -1.3405 -1.3312 3.0918 3.1513 3.1767 3.2183 6.1763 6.2239 6.8225 6.8836 12.0399 12.1409 12.4454 12.6347 k = 0.5074-0.2759 0.4082 ( 2698 PWs) bands (ev): -7.4620 -7.4579 -7.3871 -7.3863 -5.5137 -5.4993 -5.2284 -5.2266 -5.2040 -5.2010 -3.1503 -3.1459 -1.3386 -1.3339 3.1142 3.1442 3.1908 3.2118 6.1740 6.1977 6.8218 6.8525 12.0975 12.1518 12.4985 12.5975 k = 0.5000-0.2887 0.4082 ( 2698 PWs) bands (ev): -7.4600 -7.4600 -7.3867 -7.3867 -5.5065 -5.5065 -5.2275 -5.2275 -5.2024 -5.2024 -3.1483 -3.1483 -1.3364 -1.3364 3.1313 3.1313 3.2031 3.2031 6.1809 6.1809 6.8319 6.8319 12.1362 12.1362 12.5506 12.5506 Writing output data file TlSb.save init_run : 2.80s CPU 13.58s WALL ( 1 calls) electrons : 158.06s CPU 162.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.52s CPU 1.37s WALL ( 1 calls) Called by electrons: c_bands : 158.00s CPU 162.25s WALL ( 1 calls) v_of_rho : 0.21s CPU 0.88s WALL ( 1 calls) v_h : 0.05s CPU 0.07s WALL ( 1 calls) v_xc : 0.16s CPU 0.56s WALL ( 1 calls) newd : 0.17s CPU 0.49s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.28s WALL ( 314 calls) cegterg : 128.43s CPU 129.40s WALL ( 505 calls) Called by sum_band: Called by *egterg: h_psi : 72.03s CPU 76.04s WALL ( 7866 calls) s_psi : 5.66s CPU 6.20s WALL ( 7866 calls) g_psi : 0.14s CPU 0.23s WALL ( 7047 calls) cdiaghg : 34.38s CPU 33.17s WALL ( 7361 calls) cegterg:over : 10.56s CPU 8.75s WALL ( 7047 calls) cegterg:upda : 0.78s CPU 2.07s WALL ( 7047 calls) cegterg:last : 0.95s CPU 1.48s WALL ( 1447 calls) Called by h_psi: h_psi:vloc : 61.41s CPU 64.93s WALL ( 7866 calls) h_psi:vnl : 10.58s CPU 10.96s WALL ( 7866 calls) add_vuspsi : 2.46s CPU 4.23s WALL ( 7866 calls) General routines calbec : 8.10s CPU 6.62s WALL ( 7866 calls) fft : 0.44s CPU 1.26s WALL ( 19 calls) ffts : 0.04s CPU 0.05s WALL ( 4 calls) fftw : 58.88s CPU 62.06s WALL ( 478652 calls) interpolate : 0.14s CPU 0.17s WALL ( 4 calls) davcio : 0.02s CPU 1.12s WALL ( 628 calls) Parallel routines fft_scatter : 40.49s CPU 42.25s WALL ( 478675 calls) PWSCF : 3m12.79s CPU 4m51.94s WALL This run was terminated on: 13:17:25 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=