Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:27:35 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: ./AlAs.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 9 9 3 140 129 22 Max 10 10 4 145 136 25 Sum 475 451 151 6855 6375 1139 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 7.5364 a.u. unit-cell volume = 302.6731 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 121.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.536383 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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 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= 373 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0089286 -0.0051549 0.0072901), wk = 0.0026810 k( 3) = ( 0.0178571 -0.0103098 0.0145803), wk = 0.0026810 k( 4) = ( 0.0267857 -0.0154647 0.0218704), wk = 0.0026810 k( 5) = ( 0.0357143 -0.0206197 0.0291606), wk = 0.0026810 k( 6) = ( 0.0446429 -0.0257746 0.0364507), wk = 0.0026810 k( 7) = ( 0.0535714 -0.0309295 0.0437409), wk = 0.0026810 k( 8) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0026810 k( 9) = ( 0.0714286 -0.0412393 0.0583212), wk = 0.0026810 k( 10) = ( 0.0803571 -0.0463942 0.0656113), wk = 0.0026810 k( 11) = ( 0.0892857 -0.0515491 0.0729015), wk = 0.0026810 k( 12) = ( 0.0982143 -0.0567040 0.0801916), wk = 0.0026810 k( 13) = ( 0.1071429 -0.0618590 0.0874818), wk = 0.0026810 k( 14) = ( 0.1160714 -0.0670139 0.0947719), wk = 0.0026810 k( 15) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0026810 k( 16) = ( 0.1339286 -0.0773237 0.1093522), wk = 0.0026810 k( 17) = ( 0.1428571 -0.0824786 0.1166424), wk = 0.0026810 k( 18) = ( 0.1517857 -0.0876335 0.1239325), wk = 0.0026810 k( 19) = ( 0.1607143 -0.0927884 0.1312227), wk = 0.0026810 k( 20) = ( 0.1696429 -0.0979434 0.1385128), wk = 0.0026810 k( 21) = ( 0.1785714 -0.1030983 0.1458030), wk = 0.0026810 k( 22) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0026810 k( 23) = ( 0.1964286 -0.1134081 0.1603833), wk = 0.0026810 k( 24) = ( 0.2053571 -0.1185630 0.1676734), wk = 0.0026810 k( 25) = ( 0.2142857 -0.1237179 0.1749635), wk = 0.0026810 k( 26) = ( 0.2232143 -0.1288728 0.1822537), wk = 0.0026810 k( 27) = ( 0.2321429 -0.1340277 0.1895439), wk = 0.0026810 k( 28) = ( 0.2410714 -0.1391827 0.1968340), wk = 0.0026810 k( 29) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0026810 k( 30) = ( 0.2589286 -0.1494925 0.2114143), wk = 0.0026810 k( 31) = ( 0.2678571 -0.1546474 0.2187044), wk = 0.0026810 k( 32) = ( 0.2767857 -0.1598023 0.2259946), wk = 0.0026810 k( 33) = ( 0.2857143 -0.1649572 0.2332847), wk = 0.0026810 k( 34) = ( 0.2946429 -0.1701121 0.2405749), wk = 0.0026810 k( 35) = ( 0.3035714 -0.1752670 0.2478650), wk = 0.0026810 k( 36) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0026810 k( 37) = ( 0.3214286 -0.1855769 0.2624453), wk = 0.0026810 k( 38) = ( 0.3303571 -0.1907318 0.2697355), wk = 0.0026810 k( 39) = ( 0.3392857 -0.1958867 0.2770256), wk = 0.0026810 k( 40) = ( 0.3482143 -0.2010416 0.2843158), wk = 0.0026810 k( 41) = ( 0.3571429 -0.2061965 0.2916059), wk = 0.0026810 k( 42) = ( 0.3660714 -0.2113514 0.2988961), wk = 0.0026810 k( 43) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0026810 k( 44) = ( 0.3839286 -0.2216613 0.3134764), wk = 0.0026810 k( 45) = ( 0.3928571 -0.2268162 0.3207665), wk = 0.0026810 k( 46) = ( 0.4017857 -0.2319711 0.3280567), wk = 0.0026810 k( 47) = ( 0.4107143 -0.2371260 0.3353468), wk = 0.0026810 k( 48) = ( 0.4196429 -0.2422809 0.3426370), wk = 0.0026810 k( 49) = ( 0.4285714 -0.2474358 0.3499271), wk = 0.0026810 k( 50) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0026810 k( 51) = ( 0.4464286 -0.2577457 0.3645074), wk = 0.0026810 k( 52) = ( 0.4553571 -0.2629006 0.3717975), wk = 0.0026810 k( 53) = ( 0.4642857 -0.2680555 0.3790877), wk = 0.0026810 k( 54) = ( 0.4732143 -0.2732104 0.3863778), wk = 0.0026810 k( 55) = ( 0.4821429 -0.2783653 0.3936680), wk = 0.0026810 k( 56) = ( 0.4910714 -0.2835202 0.4009581), wk = 0.0026810 k( 57) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 k( 58) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 k( 59) = ( 0.5000000 -0.2783653 0.4155384), wk = 0.0026810 k( 60) = ( 0.5000000 -0.2680555 0.4228286), wk = 0.0026810 k( 61) = ( 0.5000000 -0.2577457 0.4301187), wk = 0.0026810 k( 62) = ( 0.5000000 -0.2474358 0.4374089), wk = 0.0026810 k( 63) = ( 0.5000000 -0.2371260 0.4446990), wk = 0.0026810 k( 64) = ( 0.5000000 -0.2268162 0.4519892), wk = 0.0026810 k( 65) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0026810 k( 66) = ( 0.5000000 -0.2061965 0.4665695), wk = 0.0026810 k( 67) = ( 0.5000000 -0.1958867 0.4738596), wk = 0.0026810 k( 68) = ( 0.5000000 -0.1855769 0.4811498), wk = 0.0026810 k( 69) = ( 0.5000000 -0.1752670 0.4884399), wk = 0.0026810 k( 70) = ( 0.5000000 -0.1649572 0.4957301), wk = 0.0026810 k( 71) = ( 0.5000000 -0.1546474 0.5030202), wk = 0.0026810 k( 72) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0026810 k( 73) = ( 0.5000000 -0.1340277 0.5176005), wk = 0.0026810 k( 74) = ( 0.5000000 -0.1237179 0.5248907), wk = 0.0026810 k( 75) = ( 0.5000000 -0.1134081 0.5321808), wk = 0.0026810 k( 76) = ( 0.5000000 -0.1030983 0.5394710), wk = 0.0026810 k( 77) = ( 0.5000000 -0.0927884 0.5467611), wk = 0.0026810 k( 78) = ( 0.5000000 -0.0824786 0.5540513), wk = 0.0026810 k( 79) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0026810 k( 80) = ( 0.5000000 -0.0618590 0.5686315), wk = 0.0026810 k( 81) = ( 0.5000000 -0.0515491 0.5759217), wk = 0.0026810 k( 82) = ( 0.5000000 -0.0412393 0.5832118), wk = 0.0026810 k( 83) = ( 0.5000000 -0.0309295 0.5905020), wk = 0.0026810 k( 84) = ( 0.5000000 -0.0206196 0.5977921), wk = 0.0026810 k( 85) = ( 0.5000000 -0.0103098 0.6050823), wk = 0.0026810 k( 86) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 87) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 88) = ( 0.4937500 0.0108253 0.6123724), wk = 0.0026810 k( 89) = ( 0.4875000 0.0216506 0.6123724), wk = 0.0026810 k( 90) = ( 0.4812500 0.0324760 0.6123724), wk = 0.0026810 k( 91) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0026810 k( 92) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0026810 k( 93) = ( 0.4625000 0.0649519 0.6123724), wk = 0.0026810 k( 94) = ( 0.4562500 0.0757772 0.6123724), wk = 0.0026810 k( 95) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0026810 k( 96) = ( 0.4437500 0.0974279 0.6123724), wk = 0.0026810 k( 97) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0026810 k( 98) = ( 0.4312500 0.1190785 0.6123724), wk = 0.0026810 k( 99) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0026810 k( 100) = ( 0.4187500 0.1407291 0.6123724), wk = 0.0026810 k( 101) = ( 0.4125000 0.1515544 0.6123724), wk = 0.0026810 k( 102) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0026810 k( 103) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0026810 k( 104) = ( 0.3937500 0.1840304 0.6123724), wk = 0.0026810 k( 105) = ( 0.3875000 0.1948557 0.6123724), wk = 0.0026810 k( 106) = ( 0.3812500 0.2056810 0.6123724), wk = 0.0026810 k( 107) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 108) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 109) = ( 0.3687500 0.2128979 0.6021662), wk = 0.0026810 k( 110) = ( 0.3625000 0.2092895 0.5919600), wk = 0.0026810 k( 111) = ( 0.3562500 0.2056810 0.5817538), wk = 0.0026810 k( 112) = ( 0.3500000 0.2020726 0.5715476), wk = 0.0026810 k( 113) = ( 0.3437500 0.1984642 0.5613414), wk = 0.0026810 k( 114) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0026810 k( 115) = ( 0.3312500 0.1912473 0.5409290), wk = 0.0026810 k( 116) = ( 0.3250000 0.1876388 0.5307228), wk = 0.0026810 k( 117) = ( 0.3187500 0.1840304 0.5205166), wk = 0.0026810 k( 118) = ( 0.3125000 0.1804220 0.5103104), wk = 0.0026810 k( 119) = ( 0.3062500 0.1768135 0.5001042), wk = 0.0026810 k( 120) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0026810 k( 121) = ( 0.2937500 0.1695966 0.4796917), wk = 0.0026810 k( 122) = ( 0.2875000 0.1659882 0.4694855), wk = 0.0026810 k( 123) = ( 0.2812500 0.1623798 0.4592793), wk = 0.0026810 k( 124) = ( 0.2750000 0.1587713 0.4490731), wk = 0.0026810 k( 125) = ( 0.2687500 0.1551629 0.4388669), wk = 0.0026810 k( 126) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0026810 k( 127) = ( 0.2562500 0.1479460 0.4184545), wk = 0.0026810 k( 128) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0026810 k( 129) = ( 0.2437500 0.1407291 0.3980421), wk = 0.0026810 k( 130) = ( 0.2375000 0.1371207 0.3878359), wk = 0.0026810 k( 131) = ( 0.2312500 0.1335122 0.3776297), wk = 0.0026810 k( 132) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0026810 k( 133) = ( 0.2187500 0.1262954 0.3572173), wk = 0.0026810 k( 134) = ( 0.2125000 0.1226869 0.3470110), wk = 0.0026810 k( 135) = ( 0.2062500 0.1190785 0.3368048), wk = 0.0026810 k( 136) = ( 0.2000000 0.1154701 0.3265986), wk = 0.0026810 k( 137) = ( 0.1937500 0.1118616 0.3163924), wk = 0.0026810 k( 138) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0026810 k( 139) = ( 0.1812500 0.1046447 0.2959800), wk = 0.0026810 k( 140) = ( 0.1750000 0.1010363 0.2857738), wk = 0.0026810 k( 141) = ( 0.1687500 0.0974279 0.2755676), wk = 0.0026810 k( 142) = ( 0.1625000 0.0938194 0.2653614), wk = 0.0026810 k( 143) = ( 0.1562500 0.0902110 0.2551552), wk = 0.0026810 k( 144) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0026810 k( 145) = ( 0.1437500 0.0829941 0.2347428), wk = 0.0026810 k( 146) = ( 0.1375000 0.0793857 0.2245366), wk = 0.0026810 k( 147) = ( 0.1312500 0.0757772 0.2143304), wk = 0.0026810 k( 148) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0026810 k( 149) = ( 0.1187500 0.0685603 0.1939179), wk = 0.0026810 k( 150) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0026810 k( 151) = ( 0.1062500 0.0613435 0.1735055), wk = 0.0026810 k( 152) = ( 0.1000000 0.0577350 0.1632993), wk = 0.0026810 k( 153) = ( 0.0937500 0.0541266 0.1530931), wk = 0.0026810 k( 154) = ( 0.0875000 0.0505181 0.1428869), wk = 0.0026810 k( 155) = ( 0.0812500 0.0469097 0.1326807), wk = 0.0026810 k( 156) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0026810 k( 157) = ( 0.0687500 0.0396928 0.1122683), wk = 0.0026810 k( 158) = ( 0.0625000 0.0360844 0.1020621), wk = 0.0026810 k( 159) = ( 0.0562500 0.0324760 0.0918559), wk = 0.0026810 k( 160) = ( 0.0500000 0.0288675 0.0816497), wk = 0.0026810 k( 161) = ( 0.0437500 0.0252591 0.0714435), wk = 0.0026810 k( 162) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0026810 k( 163) = ( 0.0312500 0.0180422 0.0510310), wk = 0.0026810 k( 164) = ( 0.0250000 0.0144338 0.0408248), wk = 0.0026810 k( 165) = ( 0.0187500 0.0108253 0.0306186), wk = 0.0026810 k( 166) = ( 0.0125000 0.0072169 0.0204124), wk = 0.0026810 k( 167) = ( 0.0062500 0.0036084 0.0102062), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0102041 0.0058913 0.0041658), wk = 0.0026810 k( 171) = ( 0.0204082 0.0117827 0.0083316), wk = 0.0026810 k( 172) = ( 0.0306122 0.0176740 0.0124974), wk = 0.0026810 k( 173) = ( 0.0408163 0.0235653 0.0166632), wk = 0.0026810 k( 174) = ( 0.0510204 0.0294566 0.0208290), wk = 0.0026810 k( 175) = ( 0.0612245 0.0353480 0.0249948), wk = 0.0026810 k( 176) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0026810 k( 177) = ( 0.0816327 0.0471306 0.0333264), wk = 0.0026810 k( 178) = ( 0.0918367 0.0530220 0.0374922), wk = 0.0026810 k( 179) = ( 0.1020408 0.0589133 0.0416580), wk = 0.0026810 k( 180) = ( 0.1122449 0.0648046 0.0458238), wk = 0.0026810 k( 181) = ( 0.1224490 0.0706960 0.0499896), wk = 0.0026810 k( 182) = ( 0.1326531 0.0765873 0.0541554), wk = 0.0026810 k( 183) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0026810 k( 184) = ( 0.1530612 0.0883699 0.0624870), wk = 0.0026810 k( 185) = ( 0.1632653 0.0942613 0.0666528), wk = 0.0026810 k( 186) = ( 0.1734694 0.1001526 0.0708186), wk = 0.0026810 k( 187) = ( 0.1836735 0.1060439 0.0749844), wk = 0.0026810 k( 188) = ( 0.1938776 0.1119353 0.0791502), wk = 0.0026810 k( 189) = ( 0.2040816 0.1178266 0.0833160), wk = 0.0026810 k( 190) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0026810 k( 191) = ( 0.2244898 0.1296092 0.0916476), wk = 0.0026810 k( 192) = ( 0.2346939 0.1355006 0.0958134), wk = 0.0026810 k( 193) = ( 0.2448980 0.1413919 0.0999792), wk = 0.0026810 k( 194) = ( 0.2551020 0.1472832 0.1041450), wk = 0.0026810 k( 195) = ( 0.2653061 0.1531746 0.1083108), wk = 0.0026810 k( 196) = ( 0.2755102 0.1590659 0.1124766), wk = 0.0026810 k( 197) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0026810 k( 198) = ( 0.2959184 0.1708486 0.1208082), wk = 0.0026810 k( 199) = ( 0.3061224 0.1767399 0.1249740), wk = 0.0026810 k( 200) = ( 0.3163265 0.1826312 0.1291398), wk = 0.0026810 k( 201) = ( 0.3265306 0.1885225 0.1333056), wk = 0.0026810 k( 202) = ( 0.3367347 0.1944139 0.1374714), wk = 0.0026810 k( 203) = ( 0.3469388 0.2003052 0.1416372), wk = 0.0026810 k( 204) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0026810 k( 205) = ( 0.3673469 0.2120879 0.1499688), wk = 0.0026810 k( 206) = ( 0.3775510 0.2179792 0.1541346), wk = 0.0026810 k( 207) = ( 0.3877551 0.2238705 0.1583004), wk = 0.0026810 k( 208) = ( 0.3979592 0.2297618 0.1624662), wk = 0.0026810 k( 209) = ( 0.4081633 0.2356532 0.1666320), wk = 0.0026810 k( 210) = ( 0.4183674 0.2415445 0.1707978), wk = 0.0026810 k( 211) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0026810 k( 212) = ( 0.4387755 0.2533272 0.1791294), wk = 0.0026810 k( 213) = ( 0.4489796 0.2592185 0.1832952), wk = 0.0026810 k( 214) = ( 0.4591837 0.2651098 0.1874609), wk = 0.0026810 k( 215) = ( 0.4693878 0.2710011 0.1916268), wk = 0.0026810 k( 216) = ( 0.4795918 0.2768925 0.1957925), wk = 0.0026810 k( 217) = ( 0.4897959 0.2827838 0.1999583), wk = 0.0026810 k( 218) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 219) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 220) = ( 0.5035714 0.2783653 0.2099563), wk = 0.0026810 k( 221) = ( 0.5071429 0.2680555 0.2157884), wk = 0.0026810 k( 222) = ( 0.5107143 0.2577457 0.2216205), wk = 0.0026810 k( 223) = ( 0.5142857 0.2474358 0.2274526), wk = 0.0026810 k( 224) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0026810 k( 225) = ( 0.5214286 0.2268162 0.2391169), wk = 0.0026810 k( 226) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0026810 k( 227) = ( 0.5285714 0.2061965 0.2507811), wk = 0.0026810 k( 228) = ( 0.5321429 0.1958867 0.2566132), wk = 0.0026810 k( 229) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0026810 k( 230) = ( 0.5392857 0.1752670 0.2682774), wk = 0.0026810 k( 231) = ( 0.5428571 0.1649572 0.2741096), wk = 0.0026810 k( 232) = ( 0.5464286 0.1546474 0.2799417), wk = 0.0026810 k( 233) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0026810 k( 234) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0026810 k( 235) = ( 0.5571429 0.1237179 0.2974380), wk = 0.0026810 k( 236) = ( 0.5607143 0.1134081 0.3032702), wk = 0.0026810 k( 237) = ( 0.5642857 0.1030983 0.3091023), wk = 0.0026810 k( 238) = ( 0.5678571 0.0927884 0.3149344), wk = 0.0026810 k( 239) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0026810 k( 240) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0026810 k( 241) = ( 0.5785714 0.0618590 0.3324308), wk = 0.0026810 k( 242) = ( 0.5821429 0.0515491 0.3382629), wk = 0.0026810 k( 243) = ( 0.5857143 0.0412393 0.3440950), wk = 0.0026810 k( 244) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0026810 k( 245) = ( 0.5928571 0.0206196 0.3557592), wk = 0.0026810 k( 246) = ( 0.5964286 0.0103098 0.3615913), wk = 0.0026810 k( 247) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0026810 k( 248) = ( 0.6035714 -0.0103098 0.3732556), wk = 0.0026810 k( 249) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0026810 k( 250) = ( 0.6107143 -0.0309295 0.3849198), wk = 0.0026810 k( 251) = ( 0.6142857 -0.0412393 0.3907519), wk = 0.0026810 k( 252) = ( 0.6178571 -0.0515491 0.3965841), wk = 0.0026810 k( 253) = ( 0.6214286 -0.0618590 0.4024162), wk = 0.0026810 k( 254) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 255) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 256) = ( 0.6187500 -0.0685603 0.4184545), wk = 0.0026810 k( 257) = ( 0.6125000 -0.0649519 0.4286607), wk = 0.0026810 k( 258) = ( 0.6062500 -0.0613435 0.4388669), wk = 0.0026810 k( 259) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0026810 k( 260) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0026810 k( 261) = ( 0.5875000 -0.0505181 0.4694855), wk = 0.0026810 k( 262) = ( 0.5812500 -0.0469097 0.4796917), wk = 0.0026810 k( 263) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0026810 k( 264) = ( 0.5687500 -0.0396928 0.5001042), wk = 0.0026810 k( 265) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0026810 k( 266) = ( 0.5562500 -0.0324760 0.5205166), wk = 0.0026810 k( 267) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0026810 k( 268) = ( 0.5437500 -0.0252591 0.5409290), wk = 0.0026810 k( 269) = ( 0.5375000 -0.0216506 0.5511352), wk = 0.0026810 k( 270) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0026810 k( 271) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0026810 k( 272) = ( 0.5187500 -0.0108253 0.5817538), wk = 0.0026810 k( 273) = ( 0.5125000 -0.0072169 0.5919600), wk = 0.0026810 k( 274) = ( 0.5062500 -0.0036084 0.6021662), wk = 0.0026810 k( 275) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 276) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0026810 k( 277) = ( 0.5000000 0.0072169 0.6021662), wk = 0.0026810 k( 278) = ( 0.5000000 0.0144338 0.5919600), wk = 0.0026810 k( 279) = ( 0.5000000 0.0216506 0.5817538), wk = 0.0026810 k( 280) = ( 0.5000000 0.0288675 0.5715476), wk = 0.0026810 k( 281) = ( 0.5000000 0.0360844 0.5613414), wk = 0.0026810 k( 282) = ( 0.5000000 0.0433013 0.5511352), wk = 0.0026810 k( 283) = ( 0.5000000 0.0505181 0.5409290), wk = 0.0026810 k( 284) = ( 0.5000000 0.0577350 0.5307228), wk = 0.0026810 k( 285) = ( 0.5000000 0.0649519 0.5205166), wk = 0.0026810 k( 286) = ( 0.5000000 0.0721688 0.5103104), wk = 0.0026810 k( 287) = ( 0.5000000 0.0793857 0.5001042), wk = 0.0026810 k( 288) = ( 0.5000000 0.0866025 0.4898979), wk = 0.0026810 k( 289) = ( 0.5000000 0.0938194 0.4796917), wk = 0.0026810 k( 290) = ( 0.5000000 0.1010363 0.4694855), wk = 0.0026810 k( 291) = ( 0.5000000 0.1082532 0.4592793), wk = 0.0026810 k( 292) = ( 0.5000000 0.1154701 0.4490731), wk = 0.0026810 k( 293) = ( 0.5000000 0.1226869 0.4388669), wk = 0.0026810 k( 294) = ( 0.5000000 0.1299038 0.4286607), wk = 0.0026810 k( 295) = ( 0.5000000 0.1371207 0.4184545), wk = 0.0026810 k( 296) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0026810 k( 297) = ( 0.5000000 0.1515544 0.3980421), wk = 0.0026810 k( 298) = ( 0.5000000 0.1587713 0.3878359), wk = 0.0026810 k( 299) = ( 0.5000000 0.1659882 0.3776297), wk = 0.0026810 k( 300) = ( 0.5000000 0.1732051 0.3674235), wk = 0.0026810 k( 301) = ( 0.5000000 0.1804220 0.3572173), wk = 0.0026810 k( 302) = ( 0.5000000 0.1876388 0.3470110), wk = 0.0026810 k( 303) = ( 0.5000000 0.1948557 0.3368048), wk = 0.0026810 k( 304) = ( 0.5000000 0.2020726 0.3265986), wk = 0.0026810 k( 305) = ( 0.5000000 0.2092895 0.3163924), wk = 0.0026810 k( 306) = ( 0.5000000 0.2165064 0.3061862), wk = 0.0026810 k( 307) = ( 0.5000000 0.2237232 0.2959800), wk = 0.0026810 k( 308) = ( 0.5000000 0.2309401 0.2857738), wk = 0.0026810 k( 309) = ( 0.5000000 0.2381570 0.2755676), wk = 0.0026810 k( 310) = ( 0.5000000 0.2453739 0.2653614), wk = 0.0026810 k( 311) = ( 0.5000000 0.2525907 0.2551552), wk = 0.0026810 k( 312) = ( 0.5000000 0.2598076 0.2449490), wk = 0.0026810 k( 313) = ( 0.5000000 0.2670245 0.2347428), wk = 0.0026810 k( 314) = ( 0.5000000 0.2742414 0.2245366), wk = 0.0026810 k( 315) = ( 0.5000000 0.2814583 0.2143304), wk = 0.0026810 k( 316) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 317) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0026810 k( 318) = ( 0.4964286 0.2866132 0.2157884), wk = 0.0026810 k( 319) = ( 0.4928571 0.2845512 0.2274526), wk = 0.0026810 k( 320) = ( 0.4892857 0.2824892 0.2391169), wk = 0.0026810 k( 321) = ( 0.4857143 0.2804273 0.2507811), wk = 0.0026810 k( 322) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0026810 k( 323) = ( 0.4785714 0.2763033 0.2741096), wk = 0.0026810 k( 324) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0026810 k( 325) = ( 0.4714286 0.2721794 0.2974380), wk = 0.0026810 k( 326) = ( 0.4678571 0.2701174 0.3091023), wk = 0.0026810 k( 327) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0026810 k( 328) = ( 0.4607143 0.2659935 0.3324307), wk = 0.0026810 k( 329) = ( 0.4571429 0.2639316 0.3440950), wk = 0.0026810 k( 330) = ( 0.4535714 0.2618696 0.3557592), wk = 0.0026810 k( 331) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0026810 k( 332) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0026810 k( 333) = ( 0.4428571 0.2556837 0.3907519), wk = 0.0026810 k( 334) = ( 0.4392857 0.2536217 0.4024162), wk = 0.0026810 k( 335) = ( 0.4357143 0.2515598 0.4140804), wk = 0.0026810 k( 336) = ( 0.4321429 0.2494978 0.4257446), wk = 0.0026810 k( 337) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0026810 k( 338) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0026810 k( 339) = ( 0.4214286 0.2433119 0.4607374), wk = 0.0026810 k( 340) = ( 0.4178571 0.2412499 0.4724016), wk = 0.0026810 k( 341) = ( 0.4142857 0.2391880 0.4840658), wk = 0.0026810 k( 342) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0026810 k( 343) = ( 0.4071429 0.2350640 0.5073943), wk = 0.0026810 k( 344) = ( 0.4035714 0.2330021 0.5190585), wk = 0.0026810 k( 345) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0026810 k( 346) = ( 0.3964286 0.2288781 0.5423870), wk = 0.0026810 k( 347) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0026810 k( 348) = ( 0.3892857 0.2247542 0.5657155), wk = 0.0026810 k( 349) = ( 0.3857143 0.2226922 0.5773797), wk = 0.0026810 k( 350) = ( 0.3821429 0.2206303 0.5890440), wk = 0.0026810 k( 351) = ( 0.3785714 0.2185683 0.6007082), wk = 0.0026810 k( 352) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0026810 k( 353) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0026810 k( 354) = ( 0.6187500 -0.0829941 0.4082483), wk = 0.0026810 k( 355) = ( 0.6125000 -0.0938194 0.4082483), wk = 0.0026810 k( 356) = ( 0.6062500 -0.1046447 0.4082483), wk = 0.0026810 k( 357) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0026810 k( 358) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0026810 k( 359) = ( 0.5875000 -0.1371207 0.4082483), wk = 0.0026810 k( 360) = ( 0.5812500 -0.1479460 0.4082483), wk = 0.0026810 k( 361) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0026810 k( 362) = ( 0.5687500 -0.1695966 0.4082483), wk = 0.0026810 k( 363) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0026810 k( 364) = ( 0.5562500 -0.1912473 0.4082483), wk = 0.0026810 k( 365) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0026810 k( 366) = ( 0.5437500 -0.2128979 0.4082483), wk = 0.0026810 k( 367) = ( 0.5375000 -0.2237232 0.4082483), wk = 0.0026810 k( 368) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0026810 k( 369) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0026810 k( 370) = ( 0.5187500 -0.2561992 0.4082483), wk = 0.0026810 k( 371) = ( 0.5125000 -0.2670245 0.4082483), wk = 0.0026810 k( 372) = ( 0.5062500 -0.2778498 0.4082483), wk = 0.0026810 k( 373) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0026810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0089286 0.0000000 0.0089286), wk = 0.0026810 k( 3) = ( 0.0178571 0.0000000 0.0178571), wk = 0.0026810 k( 4) = ( 0.0267857 0.0000000 0.0267857), wk = 0.0026810 k( 5) = ( 0.0357143 0.0000000 0.0357143), wk = 0.0026810 k( 6) = ( 0.0446429 -0.0000000 0.0446429), wk = 0.0026810 k( 7) = ( 0.0535714 0.0000000 0.0535714), wk = 0.0026810 k( 8) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0026810 k( 9) = ( 0.0714286 0.0000000 0.0714286), wk = 0.0026810 k( 10) = ( 0.0803571 -0.0000000 0.0803571), wk = 0.0026810 k( 11) = ( 0.0892857 -0.0000000 0.0892857), wk = 0.0026810 k( 12) = ( 0.0982143 0.0000000 0.0982143), wk = 0.0026810 k( 13) = ( 0.1071429 0.0000000 0.1071429), wk = 0.0026810 k( 14) = ( 0.1160714 0.0000000 0.1160714), wk = 0.0026810 k( 15) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0026810 k( 16) = ( 0.1339286 0.0000000 0.1339286), wk = 0.0026810 k( 17) = ( 0.1428571 0.0000000 0.1428571), wk = 0.0026810 k( 18) = ( 0.1517857 -0.0000000 0.1517857), wk = 0.0026810 k( 19) = ( 0.1607143 -0.0000000 0.1607143), wk = 0.0026810 k( 20) = ( 0.1696429 -0.0000000 0.1696429), wk = 0.0026810 k( 21) = ( 0.1785714 -0.0000000 0.1785714), wk = 0.0026810 k( 22) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0026810 k( 23) = ( 0.1964286 0.0000000 0.1964286), wk = 0.0026810 k( 24) = ( 0.2053571 0.0000000 0.2053571), wk = 0.0026810 k( 25) = ( 0.2142857 0.0000000 0.2142857), wk = 0.0026810 k( 26) = ( 0.2232143 -0.0000000 0.2232143), wk = 0.0026810 k( 27) = ( 0.2321429 0.0000000 0.2321429), wk = 0.0026810 k( 28) = ( 0.2410714 -0.0000000 0.2410714), wk = 0.0026810 k( 29) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0026810 k( 30) = ( 0.2589286 0.0000000 0.2589286), wk = 0.0026810 k( 31) = ( 0.2678571 0.0000000 0.2678571), wk = 0.0026810 k( 32) = ( 0.2767857 0.0000000 0.2767857), wk = 0.0026810 k( 33) = ( 0.2857143 0.0000000 0.2857143), wk = 0.0026810 k( 34) = ( 0.2946429 -0.0000000 0.2946429), wk = 0.0026810 k( 35) = ( 0.3035714 0.0000000 0.3035714), wk = 0.0026810 k( 36) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0026810 k( 37) = ( 0.3214286 -0.0000000 0.3214286), wk = 0.0026810 k( 38) = ( 0.3303571 0.0000000 0.3303571), wk = 0.0026810 k( 39) = ( 0.3392857 -0.0000000 0.3392857), wk = 0.0026810 k( 40) = ( 0.3482143 -0.0000000 0.3482143), wk = 0.0026810 k( 41) = ( 0.3571429 -0.0000000 0.3571429), wk = 0.0026810 k( 42) = ( 0.3660714 -0.0000000 0.3660714), wk = 0.0026810 k( 43) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0026810 k( 44) = ( 0.3839286 0.0000000 0.3839286), wk = 0.0026810 k( 45) = ( 0.3928571 0.0000000 0.3928571), wk = 0.0026810 k( 46) = ( 0.4017857 0.0000000 0.4017857), wk = 0.0026810 k( 47) = ( 0.4107143 0.0000000 0.4107143), wk = 0.0026810 k( 48) = ( 0.4196429 0.0000000 0.4196429), wk = 0.0026810 k( 49) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0026810 k( 50) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0026810 k( 51) = ( 0.4464286 0.0000000 0.4464286), wk = 0.0026810 k( 52) = ( 0.4553571 -0.0000000 0.4553571), wk = 0.0026810 k( 53) = ( 0.4642857 -0.0000000 0.4642857), wk = 0.0026810 k( 54) = ( 0.4732143 0.0000000 0.4732143), wk = 0.0026810 k( 55) = ( 0.4821429 -0.0000000 0.4821429), wk = 0.0026810 k( 56) = ( 0.4910714 0.0000000 0.4910714), wk = 0.0026810 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 58) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 k( 59) = ( 0.5000000 0.0089286 0.5089286), wk = 0.0026810 k( 60) = ( 0.5000000 0.0178571 0.5178571), wk = 0.0026810 k( 61) = ( 0.5000000 0.0267857 0.5267857), wk = 0.0026810 k( 62) = ( 0.5000000 0.0357143 0.5357143), wk = 0.0026810 k( 63) = ( 0.5000000 0.0446429 0.5446429), wk = 0.0026810 k( 64) = ( 0.5000000 0.0535714 0.5535714), wk = 0.0026810 k( 65) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0026810 k( 66) = ( 0.5000000 0.0714286 0.5714286), wk = 0.0026810 k( 67) = ( 0.5000000 0.0803571 0.5803571), wk = 0.0026810 k( 68) = ( 0.5000000 0.0892857 0.5892857), wk = 0.0026810 k( 69) = ( 0.5000000 0.0982143 0.5982143), wk = 0.0026810 k( 70) = ( 0.5000000 0.1071429 0.6071429), wk = 0.0026810 k( 71) = ( 0.5000000 0.1160714 0.6160714), wk = 0.0026810 k( 72) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0026810 k( 73) = ( 0.5000000 0.1339286 0.6339286), wk = 0.0026810 k( 74) = ( 0.5000000 0.1428571 0.6428571), wk = 0.0026810 k( 75) = ( 0.5000000 0.1517857 0.6517857), wk = 0.0026810 k( 76) = ( 0.5000000 0.1607143 0.6607143), wk = 0.0026810 k( 77) = ( 0.5000000 0.1696429 0.6696429), wk = 0.0026810 k( 78) = ( 0.5000000 0.1785714 0.6785714), wk = 0.0026810 k( 79) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0026810 k( 80) = ( 0.5000000 0.1964286 0.6964286), wk = 0.0026810 k( 81) = ( 0.5000000 0.2053571 0.7053571), wk = 0.0026810 k( 82) = ( 0.5000000 0.2142857 0.7142857), wk = 0.0026810 k( 83) = ( 0.5000000 0.2232143 0.7232143), wk = 0.0026810 k( 84) = ( 0.5000000 0.2321429 0.7321429), wk = 0.0026810 k( 85) = ( 0.5000000 0.2410714 0.7410714), wk = 0.0026810 k( 86) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 87) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 88) = ( 0.4937500 0.2562500 0.7500000), wk = 0.0026810 k( 89) = ( 0.4875000 0.2625000 0.7500000), wk = 0.0026810 k( 90) = ( 0.4812500 0.2687500 0.7500000), wk = 0.0026810 k( 91) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0026810 k( 92) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0026810 k( 93) = ( 0.4625000 0.2875000 0.7500000), wk = 0.0026810 k( 94) = ( 0.4562500 0.2937500 0.7500000), wk = 0.0026810 k( 95) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0026810 k( 96) = ( 0.4437500 0.3062500 0.7500000), wk = 0.0026810 k( 97) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0026810 k( 98) = ( 0.4312500 0.3187500 0.7500000), wk = 0.0026810 k( 99) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0026810 k( 100) = ( 0.4187500 0.3312500 0.7500000), wk = 0.0026810 k( 101) = ( 0.4125000 0.3375000 0.7500000), wk = 0.0026810 k( 102) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0026810 k( 103) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0026810 k( 104) = ( 0.3937500 0.3562500 0.7500000), wk = 0.0026810 k( 105) = ( 0.3875000 0.3625000 0.7500000), wk = 0.0026810 k( 106) = ( 0.3812500 0.3687500 0.7500000), wk = 0.0026810 k( 107) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 108) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 109) = ( 0.3687500 0.3687500 0.7375000), wk = 0.0026810 k( 110) = ( 0.3625000 0.3625000 0.7250000), wk = 0.0026810 k( 111) = ( 0.3562500 0.3562500 0.7125000), wk = 0.0026810 k( 112) = ( 0.3500000 0.3500000 0.7000000), wk = 0.0026810 k( 113) = ( 0.3437500 0.3437500 0.6875000), wk = 0.0026810 k( 114) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0026810 k( 115) = ( 0.3312500 0.3312500 0.6625000), wk = 0.0026810 k( 116) = ( 0.3250000 0.3250000 0.6500000), wk = 0.0026810 k( 117) = ( 0.3187500 0.3187500 0.6375000), wk = 0.0026810 k( 118) = ( 0.3125000 0.3125000 0.6250000), wk = 0.0026810 k( 119) = ( 0.3062500 0.3062500 0.6125000), wk = 0.0026810 k( 120) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0026810 k( 121) = ( 0.2937500 0.2937500 0.5875000), wk = 0.0026810 k( 122) = ( 0.2875000 0.2875000 0.5750000), wk = 0.0026810 k( 123) = ( 0.2812500 0.2812500 0.5625000), wk = 0.0026810 k( 124) = ( 0.2750000 0.2750000 0.5500000), wk = 0.0026810 k( 125) = ( 0.2687500 0.2687500 0.5375000), wk = 0.0026810 k( 126) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0026810 k( 127) = ( 0.2562500 0.2562500 0.5125000), wk = 0.0026810 k( 128) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0026810 k( 129) = ( 0.2437500 0.2437500 0.4875000), wk = 0.0026810 k( 130) = ( 0.2375000 0.2375000 0.4750000), wk = 0.0026810 k( 131) = ( 0.2312500 0.2312500 0.4625000), wk = 0.0026810 k( 132) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0026810 k( 133) = ( 0.2187500 0.2187500 0.4375000), wk = 0.0026810 k( 134) = ( 0.2125000 0.2125000 0.4250000), wk = 0.0026810 k( 135) = ( 0.2062500 0.2062500 0.4125000), wk = 0.0026810 k( 136) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0026810 k( 137) = ( 0.1937500 0.1937500 0.3875000), wk = 0.0026810 k( 138) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0026810 k( 139) = ( 0.1812500 0.1812500 0.3625000), wk = 0.0026810 k( 140) = ( 0.1750000 0.1750000 0.3500000), wk = 0.0026810 k( 141) = ( 0.1687500 0.1687500 0.3375000), wk = 0.0026810 k( 142) = ( 0.1625000 0.1625000 0.3250000), wk = 0.0026810 k( 143) = ( 0.1562500 0.1562500 0.3125000), wk = 0.0026810 k( 144) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0026810 k( 145) = ( 0.1437500 0.1437500 0.2875000), wk = 0.0026810 k( 146) = ( 0.1375000 0.1375000 0.2750000), wk = 0.0026810 k( 147) = ( 0.1312500 0.1312500 0.2625000), wk = 0.0026810 k( 148) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0026810 k( 149) = ( 0.1187500 0.1187500 0.2375000), wk = 0.0026810 k( 150) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0026810 k( 151) = ( 0.1062500 0.1062500 0.2125000), wk = 0.0026810 k( 152) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0026810 k( 153) = ( 0.0937500 0.0937500 0.1875000), wk = 0.0026810 k( 154) = ( 0.0875000 0.0875000 0.1750000), wk = 0.0026810 k( 155) = ( 0.0812500 0.0812500 0.1625000), wk = 0.0026810 k( 156) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0026810 k( 157) = ( 0.0687500 0.0687500 0.1375000), wk = 0.0026810 k( 158) = ( 0.0625000 0.0625000 0.1250000), wk = 0.0026810 k( 159) = ( 0.0562500 0.0562500 0.1125000), wk = 0.0026810 k( 160) = ( 0.0500000 0.0500000 0.1000000), wk = 0.0026810 k( 161) = ( 0.0437500 0.0437500 0.0875000), wk = 0.0026810 k( 162) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0026810 k( 163) = ( 0.0312500 0.0312500 0.0625000), wk = 0.0026810 k( 164) = ( 0.0250000 0.0250000 0.0500000), wk = 0.0026810 k( 165) = ( 0.0187500 0.0187500 0.0375000), wk = 0.0026810 k( 166) = ( 0.0125000 0.0125000 0.0250000), wk = 0.0026810 k( 167) = ( 0.0062500 0.0062500 0.0125000), wk = 0.0026810 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0026810 k( 171) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0026810 k( 172) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0026810 k( 173) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0026810 k( 174) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0026810 k( 175) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0026810 k( 176) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026810 k( 177) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0026810 k( 178) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0026810 k( 179) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0026810 k( 180) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0026810 k( 181) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0026810 k( 182) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0026810 k( 183) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026810 k( 184) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0026810 k( 185) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0026810 k( 186) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0026810 k( 187) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0026810 k( 188) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0026810 k( 189) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0026810 k( 190) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026810 k( 191) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0026810 k( 192) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0026810 k( 193) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0026810 k( 194) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0026810 k( 195) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0026810 k( 196) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0026810 k( 197) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026810 k( 198) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0026810 k( 199) = ( 0.3061224 0.3061224 0.3061225), wk = 0.0026810 k( 200) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0026810 k( 201) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0026810 k( 202) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0026810 k( 203) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0026810 k( 204) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026810 k( 205) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0026810 k( 206) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0026810 k( 207) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0026810 k( 208) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0026810 k( 209) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0026810 k( 210) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0026810 k( 211) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026810 k( 212) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0026810 k( 213) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0026810 k( 214) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0026810 k( 215) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0026810 k( 216) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0026810 k( 217) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0026810 k( 218) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 220) = ( 0.5035714 0.4928571 0.5035714), wk = 0.0026810 k( 221) = ( 0.5071429 0.4857143 0.5071429), wk = 0.0026810 k( 222) = ( 0.5107143 0.4785714 0.5107143), wk = 0.0026810 k( 223) = ( 0.5142857 0.4714286 0.5142857), wk = 0.0026810 k( 224) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0026810 k( 225) = ( 0.5214286 0.4571429 0.5214286), wk = 0.0026810 k( 226) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0026810 k( 227) = ( 0.5285714 0.4428571 0.5285714), wk = 0.0026810 k( 228) = ( 0.5321429 0.4357143 0.5321429), wk = 0.0026810 k( 229) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0026810 k( 230) = ( 0.5392857 0.4214286 0.5392857), wk = 0.0026810 k( 231) = ( 0.5428571 0.4142857 0.5428571), wk = 0.0026810 k( 232) = ( 0.5464286 0.4071429 0.5464286), wk = 0.0026810 k( 233) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0026810 k( 234) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0026810 k( 235) = ( 0.5571429 0.3857143 0.5571429), wk = 0.0026810 k( 236) = ( 0.5607143 0.3785714 0.5607143), wk = 0.0026810 k( 237) = ( 0.5642857 0.3714286 0.5642857), wk = 0.0026810 k( 238) = ( 0.5678571 0.3642857 0.5678571), wk = 0.0026810 k( 239) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0026810 k( 240) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0026810 k( 241) = ( 0.5785714 0.3428571 0.5785714), wk = 0.0026810 k( 242) = ( 0.5821429 0.3357143 0.5821429), wk = 0.0026810 k( 243) = ( 0.5857143 0.3285714 0.5857143), wk = 0.0026810 k( 244) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0026810 k( 245) = ( 0.5928571 0.3142857 0.5928571), wk = 0.0026810 k( 246) = ( 0.5964286 0.3071429 0.5964286), wk = 0.0026810 k( 247) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0026810 k( 248) = ( 0.6035714 0.2928571 0.6035714), wk = 0.0026810 k( 249) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0026810 k( 250) = ( 0.6107143 0.2785714 0.6107143), wk = 0.0026810 k( 251) = ( 0.6142857 0.2714286 0.6142857), wk = 0.0026810 k( 252) = ( 0.6178571 0.2642857 0.6178571), wk = 0.0026810 k( 253) = ( 0.6214286 0.2571429 0.6214286), wk = 0.0026810 k( 254) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 255) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 256) = ( 0.6187500 0.2500000 0.6312500), wk = 0.0026810 k( 257) = ( 0.6125000 0.2500000 0.6375000), wk = 0.0026810 k( 258) = ( 0.6062500 0.2500000 0.6437500), wk = 0.0026810 k( 259) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0026810 k( 260) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0026810 k( 261) = ( 0.5875000 0.2500000 0.6625000), wk = 0.0026810 k( 262) = ( 0.5812500 0.2500000 0.6687500), wk = 0.0026810 k( 263) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0026810 k( 264) = ( 0.5687500 0.2500000 0.6812500), wk = 0.0026810 k( 265) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0026810 k( 266) = ( 0.5562500 0.2500000 0.6937500), wk = 0.0026810 k( 267) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0026810 k( 268) = ( 0.5437500 0.2500000 0.7062500), wk = 0.0026810 k( 269) = ( 0.5375000 0.2500000 0.7125000), wk = 0.0026810 k( 270) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0026810 k( 271) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0026810 k( 272) = ( 0.5187500 0.2500000 0.7312500), wk = 0.0026810 k( 273) = ( 0.5125000 0.2500000 0.7375000), wk = 0.0026810 k( 274) = ( 0.5062500 0.2500000 0.7437500), wk = 0.0026810 k( 275) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 276) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0026810 k( 277) = ( 0.5000000 0.2562500 0.7437500), wk = 0.0026810 k( 278) = ( 0.5000000 0.2625000 0.7375000), wk = 0.0026810 k( 279) = ( 0.5000000 0.2687500 0.7312500), wk = 0.0026810 k( 280) = ( 0.5000000 0.2750000 0.7250000), wk = 0.0026810 k( 281) = ( 0.5000000 0.2812500 0.7187500), wk = 0.0026810 k( 282) = ( 0.5000000 0.2875000 0.7125000), wk = 0.0026810 k( 283) = ( 0.5000000 0.2937500 0.7062500), wk = 0.0026810 k( 284) = ( 0.5000000 0.3000000 0.7000000), wk = 0.0026810 k( 285) = ( 0.5000000 0.3062500 0.6937500), wk = 0.0026810 k( 286) = ( 0.5000000 0.3125000 0.6875000), wk = 0.0026810 k( 287) = ( 0.5000000 0.3187500 0.6812500), wk = 0.0026810 k( 288) = ( 0.5000000 0.3250000 0.6750000), wk = 0.0026810 k( 289) = ( 0.5000000 0.3312500 0.6687500), wk = 0.0026810 k( 290) = ( 0.5000000 0.3375000 0.6625000), wk = 0.0026810 k( 291) = ( 0.5000000 0.3437500 0.6562500), wk = 0.0026810 k( 292) = ( 0.5000000 0.3500000 0.6500000), wk = 0.0026810 k( 293) = ( 0.5000000 0.3562500 0.6437500), wk = 0.0026810 k( 294) = ( 0.5000000 0.3625000 0.6375000), wk = 0.0026810 k( 295) = ( 0.5000000 0.3687500 0.6312500), wk = 0.0026810 k( 296) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0026810 k( 297) = ( 0.5000000 0.3812500 0.6187500), wk = 0.0026810 k( 298) = ( 0.5000000 0.3875000 0.6125000), wk = 0.0026810 k( 299) = ( 0.5000000 0.3937500 0.6062500), wk = 0.0026810 k( 300) = ( 0.5000000 0.4000000 0.6000000), wk = 0.0026810 k( 301) = ( 0.5000000 0.4062500 0.5937500), wk = 0.0026810 k( 302) = ( 0.5000000 0.4125000 0.5875000), wk = 0.0026810 k( 303) = ( 0.5000000 0.4187500 0.5812500), wk = 0.0026810 k( 304) = ( 0.5000000 0.4250000 0.5750000), wk = 0.0026810 k( 305) = ( 0.5000000 0.4312500 0.5687500), wk = 0.0026810 k( 306) = ( 0.5000000 0.4375000 0.5625000), wk = 0.0026810 k( 307) = ( 0.5000000 0.4437500 0.5562500), wk = 0.0026810 k( 308) = ( 0.5000000 0.4500000 0.5500000), wk = 0.0026810 k( 309) = ( 0.5000000 0.4562500 0.5437500), wk = 0.0026810 k( 310) = ( 0.5000000 0.4625000 0.5375000), wk = 0.0026810 k( 311) = ( 0.5000000 0.4687500 0.5312500), wk = 0.0026810 k( 312) = ( 0.5000000 0.4750000 0.5250000), wk = 0.0026810 k( 313) = ( 0.5000000 0.4812500 0.5187500), wk = 0.0026810 k( 314) = ( 0.5000000 0.4875000 0.5125000), wk = 0.0026810 k( 315) = ( 0.5000000 0.4937500 0.5062500), wk = 0.0026810 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 317) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 318) = ( 0.4964286 0.4964286 0.5071429), wk = 0.0026810 k( 319) = ( 0.4928571 0.4928571 0.5142857), wk = 0.0026810 k( 320) = ( 0.4892857 0.4892857 0.5214286), wk = 0.0026810 k( 321) = ( 0.4857143 0.4857143 0.5285714), wk = 0.0026810 k( 322) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0026810 k( 323) = ( 0.4785714 0.4785714 0.5428571), wk = 0.0026810 k( 324) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0026810 k( 325) = ( 0.4714286 0.4714286 0.5571429), wk = 0.0026810 k( 326) = ( 0.4678571 0.4678571 0.5642857), wk = 0.0026810 k( 327) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0026810 k( 328) = ( 0.4607143 0.4607143 0.5785714), wk = 0.0026810 k( 329) = ( 0.4571429 0.4571429 0.5857143), wk = 0.0026810 k( 330) = ( 0.4535714 0.4535714 0.5928571), wk = 0.0026810 k( 331) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0026810 k( 332) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0026810 k( 333) = ( 0.4428571 0.4428571 0.6142857), wk = 0.0026810 k( 334) = ( 0.4392857 0.4392857 0.6214286), wk = 0.0026810 k( 335) = ( 0.4357143 0.4357143 0.6285714), wk = 0.0026810 k( 336) = ( 0.4321429 0.4321429 0.6357143), wk = 0.0026810 k( 337) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0026810 k( 338) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0026810 k( 339) = ( 0.4214286 0.4214286 0.6571429), wk = 0.0026810 k( 340) = ( 0.4178571 0.4178571 0.6642857), wk = 0.0026810 k( 341) = ( 0.4142857 0.4142857 0.6714286), wk = 0.0026810 k( 342) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0026810 k( 343) = ( 0.4071429 0.4071429 0.6857143), wk = 0.0026810 k( 344) = ( 0.4035714 0.4035714 0.6928571), wk = 0.0026810 k( 345) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0026810 k( 346) = ( 0.3964286 0.3964286 0.7071429), wk = 0.0026810 k( 347) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0026810 k( 348) = ( 0.3892857 0.3892857 0.7214286), wk = 0.0026810 k( 349) = ( 0.3857143 0.3857143 0.7285714), wk = 0.0026810 k( 350) = ( 0.3821429 0.3821429 0.7357143), wk = 0.0026810 k( 351) = ( 0.3785714 0.3785714 0.7428571), wk = 0.0026810 k( 352) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0026810 k( 353) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0026810 k( 354) = ( 0.6187500 0.2375000 0.6187500), wk = 0.0026810 k( 355) = ( 0.6125000 0.2250000 0.6125000), wk = 0.0026810 k( 356) = ( 0.6062500 0.2125000 0.6062500), wk = 0.0026810 k( 357) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0026810 k( 358) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0026810 k( 359) = ( 0.5875000 0.1750000 0.5875000), wk = 0.0026810 k( 360) = ( 0.5812500 0.1625000 0.5812500), wk = 0.0026810 k( 361) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0026810 k( 362) = ( 0.5687500 0.1375000 0.5687500), wk = 0.0026810 k( 363) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0026810 k( 364) = ( 0.5562500 0.1125000 0.5562500), wk = 0.0026810 k( 365) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0026810 k( 366) = ( 0.5437500 0.0875000 0.5437500), wk = 0.0026810 k( 367) = ( 0.5375000 0.0750000 0.5375000), wk = 0.0026810 k( 368) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0026810 k( 369) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0026810 k( 370) = ( 0.5187500 0.0375000 0.5187500), wk = 0.0026810 k( 371) = ( 0.5125000 0.0250000 0.5125000), wk = 0.0026810 k( 372) = ( 0.5062500 0.0125000 0.5062500), wk = 0.0026810 k( 373) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0026810 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 6375 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 40, 16) NL pseudopotentials 0.01 Mb ( 20, 28) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 143) G-vector shells 0.00 Mb ( 83) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 40, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 28, 2, 16) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./AlAs.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 38.5 secs Computing kpt #: 2 total cpu time spent up to now is 38.7 secs Computing kpt #: 3 total cpu time spent up to now is 38.8 secs Computing kpt #: 4 total cpu time spent up to now is 38.9 secs Computing kpt #: 5 total cpu time spent up to now is 39.0 secs Computing kpt #: 6 total cpu time spent up to now is 39.1 secs Computing kpt #: 7 total cpu time spent up to now is 39.2 secs Computing kpt #: 8 total cpu time spent up to now is 39.3 secs Computing kpt #: 9 total cpu time spent up to now is 39.4 secs Computing kpt #: 10 total cpu time spent up to now is 39.5 secs Computing kpt #: 11 total cpu time spent up to now is 39.7 secs Computing kpt #: 12 total cpu time spent up to now is 39.9 secs Computing kpt #: 13 total cpu time spent up to now is 40.1 secs Computing kpt #: 14 total cpu time spent up to now is 40.3 secs Computing kpt #: 15 total cpu time spent up to now is 40.6 secs Computing kpt #: 16 total cpu time spent up to now is 40.8 secs Computing kpt #: 17 total cpu time spent up to now is 41.0 secs Computing kpt #: 18 total cpu time spent up to now is 41.1 secs Computing kpt #: 19 total cpu time spent up to now is 41.3 secs Computing kpt #: 20 total cpu time spent up to now is 41.5 secs Computing kpt #: 21 total cpu time spent up to now is 41.7 secs Computing kpt #: 22 total cpu time spent up to now is 41.9 secs Computing kpt #: 23 total cpu time spent up to now is 42.1 secs Computing kpt #: 24 total cpu time spent up to now is 42.3 secs Computing kpt #: 25 total cpu time spent up to now is 42.4 secs Computing kpt #: 26 total cpu time spent up to now is 42.6 secs Computing kpt #: 27 total cpu time spent up to now is 42.8 secs Computing kpt #: 28 total cpu time spent up to now is 43.0 secs Computing kpt #: 29 total cpu time spent up to now is 43.2 secs Computing kpt #: 30 total cpu time spent up to now is 43.4 secs Computing kpt #: 31 total cpu time spent up to now is 43.6 secs Computing kpt #: 32 total cpu time spent up to now is 43.8 secs Computing kpt #: 33 total cpu time spent up to now is 43.9 secs Computing kpt #: 34 total cpu time spent up to now is 44.1 secs Computing kpt #: 35 total cpu time spent up to now is 44.3 secs Computing kpt #: 36 total cpu time spent up to now is 44.5 secs Computing kpt #: 37 total cpu time spent up to now is 44.7 secs Computing kpt #: 38 total cpu time spent up to now is 44.9 secs Computing kpt #: 39 total cpu time spent up to now is 45.0 secs Computing kpt #: 40 total cpu time spent up to now is 45.2 secs Computing kpt #: 41 total cpu time spent up to now is 45.4 secs Computing kpt #: 42 total cpu time spent up to now is 45.7 secs Computing kpt #: 43 total cpu time spent up to now is 45.8 secs Computing kpt #: 44 total cpu time spent up to now is 46.0 secs Computing kpt #: 45 total cpu time spent up to now is 46.2 secs Computing kpt #: 46 total cpu time spent up to now is 46.4 secs Computing kpt #: 47 total cpu time spent up to now is 46.5 secs Computing kpt #: 48 total cpu time spent up to now is 46.6 secs Computing kpt #: 49 total cpu time spent up to now is 46.7 secs Computing kpt #: 50 total cpu time spent up to now is 46.8 secs Computing kpt #: 51 total cpu time spent up to now is 47.0 secs Computing kpt #: 52 total cpu time spent up to now is 47.1 secs Computing kpt #: 53 total cpu time spent up to now is 47.2 secs Computing kpt #: 54 total cpu time spent up to now is 47.3 secs Computing kpt #: 55 total cpu time spent up to now is 47.4 secs Computing kpt #: 56 total cpu time spent up to now is 47.5 secs Computing kpt #: 57 total cpu time spent up to now is 47.7 secs Computing kpt #: 58 total cpu time spent up to now is 47.8 secs Computing kpt #: 59 total cpu time spent up to now is 47.9 secs Computing kpt #: 60 total cpu time spent up to now is 48.0 secs Computing kpt #: 61 total cpu time spent up to now is 48.1 secs Computing kpt #: 62 total cpu time spent up to now is 48.3 secs Computing kpt #: 63 total cpu time spent up to now is 48.4 secs Computing kpt #: 64 total cpu time spent up to now is 48.6 secs Computing kpt #: 65 total cpu time spent up to now is 48.7 secs Computing kpt #: 66 total cpu time spent up to now is 48.9 secs Computing kpt #: 67 total cpu time spent up to now is 49.0 secs Computing kpt #: 68 total cpu time spent up to now is 49.2 secs Computing kpt #: 69 total cpu time spent up to now is 49.3 secs Computing kpt #: 70 total cpu time spent up to now is 49.4 secs Computing kpt #: 71 total cpu time spent up to now is 49.6 secs Computing kpt #: 72 total cpu time spent up to now is 49.7 secs Computing kpt #: 73 total cpu time spent up to now is 49.9 secs Computing kpt #: 74 total cpu time spent up to now is 50.0 secs Computing kpt #: 75 total cpu time spent up to now is 50.1 secs Computing kpt #: 76 total cpu time spent up to now is 50.2 secs Computing kpt #: 77 total cpu time spent up to now is 50.3 secs Computing kpt #: 78 total cpu time spent up to now is 50.5 secs Computing kpt #: 79 total cpu time spent up to now is 50.6 secs Computing kpt #: 80 total cpu time spent up to now is 50.7 secs Computing kpt #: 81 total cpu time spent up to now is 50.8 secs Computing kpt #: 82 total cpu time spent up to now is 51.2 secs Computing kpt #: 83 total cpu time spent up to now is 51.7 secs Computing kpt #: 84 total cpu time spent up to now is 52.1 secs Computing kpt #: 85 total cpu time spent up to now is 52.5 secs Computing kpt #: 86 total cpu time spent up to now is 52.7 secs Computing kpt #: 87 total cpu time spent up to now is 53.0 secs Computing kpt #: 88 total cpu time spent up to now is 53.5 secs Computing kpt #: 89 total cpu time spent up to now is 53.7 secs Computing kpt #: 90 total cpu time spent up to now is 54.0 secs Computing kpt #: 91 total cpu time spent up to now is 54.3 secs Computing kpt #: 92 total cpu time spent up to now is 54.6 secs Computing kpt #: 93 total cpu time spent up to now is 55.2 secs Computing kpt #: 94 total cpu time spent up to now is 55.3 secs Computing kpt #: 95 total cpu time spent up to now is 55.5 secs Computing kpt #: 96 total cpu time spent up to now is 55.7 secs Computing kpt #: 97 total cpu time spent up to now is 55.9 secs Computing kpt #: 98 total cpu time spent up to now is 56.1 secs Computing kpt #: 99 total cpu time spent up to now is 56.3 secs Computing kpt #: 100 total cpu time spent up to now is 56.5 secs Computing kpt #: 101 total cpu time spent up to now is 56.7 secs Computing kpt #: 102 total cpu time spent up to now is 56.8 secs Computing kpt #: 103 total cpu time spent up to now is 57.0 secs Computing kpt #: 104 total cpu time spent up to now is 57.2 secs Computing kpt #: 105 total cpu time spent up to now is 57.4 secs Computing kpt #: 106 total cpu time spent up to now is 57.6 secs Computing kpt #: 107 total cpu time spent up to now is 58.0 secs Computing kpt #: 108 total cpu time spent up to now is 58.1 secs Computing kpt #: 109 total cpu time spent up to now is 58.5 secs Computing kpt #: 110 total cpu time spent up to now is 58.8 secs Computing kpt #: 111 total cpu time spent up to now is 58.9 secs Computing kpt #: 112 total cpu time spent up to now is 59.1 secs Computing kpt #: 113 total cpu time spent up to now is 59.3 secs Computing kpt #: 114 total cpu time spent up to now is 59.5 secs Computing kpt #: 115 total cpu time spent up to now is 59.7 secs Computing kpt #: 116 total cpu time spent up to now is 59.8 secs Computing kpt #: 117 total cpu time spent up to now is 60.0 secs Computing kpt #: 118 total cpu time spent up to now is 60.3 secs Computing kpt #: 119 total cpu time spent up to now is 60.5 secs Computing kpt #: 120 total cpu time spent up to now is 61.0 secs Computing kpt #: 121 total cpu time spent up to now is 61.2 secs Computing kpt #: 122 total cpu time spent up to now is 62.2 secs Computing kpt #: 123 total cpu time spent up to now is 62.3 secs Computing kpt #: 124 total cpu time spent up to now is 62.5 secs Computing kpt #: 125 total cpu time spent up to now is 62.7 secs Computing kpt #: 126 total cpu time spent up to now is 62.9 secs Computing kpt #: 127 total cpu time spent up to now is 63.0 secs Computing kpt #: 128 total cpu time spent up to now is 63.1 secs Computing kpt #: 129 total cpu time spent up to now is 63.2 secs Computing kpt #: 130 total cpu time spent up to now is 63.3 secs Computing kpt #: 131 total cpu time spent up to now is 63.4 secs Computing kpt #: 132 total cpu time spent up to now is 63.6 secs Computing kpt #: 133 total cpu time spent up to now is 63.7 secs Computing kpt #: 134 total cpu time spent up to now is 63.8 secs Computing kpt #: 135 total cpu time spent up to now is 63.9 secs Computing kpt #: 136 total cpu time spent up to now is 64.0 secs Computing kpt #: 137 total cpu time spent up to now is 64.1 secs Computing kpt #: 138 total cpu time spent up to now is 64.2 secs Computing kpt #: 139 total cpu time spent up to now is 64.3 secs Computing kpt #: 140 total cpu time spent up to now is 64.5 secs Computing kpt #: 141 total cpu time spent up to now is 64.6 secs Computing kpt #: 142 total cpu time spent up to now is 64.7 secs Computing kpt #: 143 total cpu time spent up to now is 64.8 secs Computing kpt #: 144 total cpu time spent up to now is 64.9 secs Computing kpt #: 145 total cpu time spent up to now is 65.0 secs Computing kpt #: 146 total cpu time spent up to now is 65.1 secs Computing kpt #: 147 total cpu time spent up to now is 65.3 secs Computing kpt #: 148 total cpu time spent up to now is 65.4 secs Computing kpt #: 149 total cpu time spent up to now is 65.5 secs Computing kpt #: 150 total cpu time spent up to now is 65.6 secs Computing kpt #: 151 total cpu time spent up to now is 65.7 secs Computing kpt #: 152 total cpu time spent up to now is 65.8 secs Computing kpt #: 153 total cpu time spent up to now is 66.0 secs Computing kpt #: 154 total cpu time spent up to now is 66.1 secs Computing kpt #: 155 total cpu time spent up to now is 66.2 secs Computing kpt #: 156 total cpu time spent up to now is 66.3 secs Computing kpt #: 157 total cpu time spent up to now is 66.4 secs Computing kpt #: 158 total cpu time spent up to now is 66.5 secs Computing kpt #: 159 total cpu time spent up to now is 66.6 secs Computing kpt #: 160 total cpu time spent up to now is 66.7 secs Computing kpt #: 161 total cpu time spent up to now is 66.8 secs Computing kpt #: 162 total cpu time spent up to now is 67.0 secs Computing kpt #: 163 total cpu time spent up to now is 67.3 secs Computing kpt #: 164 total cpu time spent up to now is 67.4 secs Computing kpt #: 165 total cpu time spent up to now is 67.6 secs Computing kpt #: 166 total cpu time spent up to now is 68.0 secs Computing kpt #: 167 total cpu time spent up to now is 68.1 secs Computing kpt #: 168 total cpu time spent up to now is 68.3 secs Computing kpt #: 169 total cpu time spent up to now is 68.4 secs Computing kpt #: 170 total cpu time spent up to now is 68.6 secs Computing kpt #: 171 total cpu time spent up to now is 68.7 secs Computing kpt #: 172 total cpu time spent up to now is 69.0 secs Computing kpt #: 173 total cpu time spent up to now is 69.3 secs Computing kpt #: 174 total cpu time spent up to now is 69.4 secs Computing kpt #: 175 total cpu time spent up to now is 69.7 secs Computing kpt #: 176 total cpu time spent up to now is 69.8 secs Computing kpt #: 177 total cpu time spent up to now is 70.0 secs Computing kpt #: 178 total cpu time spent up to now is 70.1 secs Computing kpt #: 179 total cpu time spent up to now is 70.2 secs Computing kpt #: 180 total cpu time spent up to now is 70.7 secs Computing kpt #: 181 total cpu time spent up to now is 71.0 secs Computing kpt #: 182 total cpu time spent up to now is 71.2 secs Computing kpt #: 183 total cpu time spent up to now is 71.4 secs Computing kpt #: 184 total cpu time spent up to now is 71.5 secs Computing kpt #: 185 total cpu time spent up to now is 71.6 secs Computing kpt #: 186 total cpu time spent up to now is 71.8 secs Computing kpt #: 187 total cpu time spent up to now is 71.9 secs Computing kpt #: 188 total cpu time spent up to now is 72.3 secs Computing kpt #: 189 total cpu time spent up to now is 72.5 secs Computing kpt #: 190 total cpu time spent up to now is 72.7 secs Computing kpt #: 191 total cpu time spent up to now is 72.9 secs Computing kpt #: 192 total cpu time spent up to now is 73.1 secs Computing kpt #: 193 total cpu time spent up to now is 73.3 secs Computing kpt #: 194 total cpu time spent up to now is 73.4 secs Computing kpt #: 195 total cpu time spent up to now is 73.5 secs Computing kpt #: 196 total cpu time spent up to now is 73.6 secs Computing kpt #: 197 total cpu time spent up to now is 73.8 secs Computing kpt #: 198 total cpu time spent up to now is 73.9 secs Computing kpt #: 199 total cpu time spent up to now is 74.0 secs Computing kpt #: 200 total cpu time spent up to now is 74.1 secs Computing kpt #: 201 total cpu time spent up to now is 74.3 secs Computing kpt #: 202 total cpu time spent up to now is 74.4 secs Computing kpt #: 203 total cpu time spent up to now is 74.5 secs Computing kpt #: 204 total cpu time spent up to now is 74.6 secs Computing kpt #: 205 total cpu time spent up to now is 74.7 secs Computing kpt #: 206 total cpu time spent up to now is 74.9 secs Computing kpt #: 207 total cpu time spent up to now is 75.0 secs Computing kpt #: 208 total cpu time spent up to now is 75.1 secs Computing kpt #: 209 total cpu time spent up to now is 75.2 secs Computing kpt #: 210 total cpu time spent up to now is 75.3 secs Computing kpt #: 211 total cpu time spent up to now is 75.4 secs Computing kpt #: 212 total cpu time spent up to now is 75.5 secs Computing kpt #: 213 total cpu time spent up to now is 75.6 secs Computing kpt #: 214 total cpu time spent up to now is 75.8 secs Computing kpt #: 215 total cpu time spent up to now is 75.9 secs Computing kpt #: 216 total cpu time spent up to now is 76.0 secs Computing kpt #: 217 total cpu time spent up to now is 76.1 secs Computing kpt #: 218 total cpu time spent up to now is 76.2 secs Computing kpt #: 219 total cpu time spent up to now is 76.3 secs Computing kpt #: 220 total cpu time spent up to now is 77.0 secs Computing kpt #: 221 total cpu time spent up to now is 77.3 secs Computing kpt #: 222 total cpu time spent up to now is 77.7 secs Computing kpt #: 223 total cpu time spent up to now is 77.9 secs Computing kpt #: 224 total cpu time spent up to now is 78.0 secs Computing kpt #: 225 total cpu time spent up to now is 78.2 secs Computing kpt #: 226 total cpu time spent up to now is 78.5 secs Computing kpt #: 227 total cpu time spent up to now is 78.7 secs Computing kpt #: 228 total cpu time spent up to now is 78.9 secs Computing kpt #: 229 total cpu time spent up to now is 79.1 secs Computing kpt #: 230 total cpu time spent up to now is 79.3 secs Computing kpt #: 231 total cpu time spent up to now is 79.5 secs Computing kpt #: 232 total cpu time spent up to now is 79.7 secs Computing kpt #: 233 total cpu time spent up to now is 79.8 secs Computing kpt #: 234 total cpu time spent up to now is 80.1 secs Computing kpt #: 235 total cpu time spent up to now is 80.3 secs Computing kpt #: 236 total cpu time spent up to now is 80.7 secs Computing kpt #: 237 total cpu time spent up to now is 80.9 secs Computing kpt #: 238 total cpu time spent up to now is 81.1 secs Computing kpt #: 239 total cpu time spent up to now is 81.3 secs Computing kpt #: 240 total cpu time spent up to now is 81.5 secs Computing kpt #: 241 total cpu time spent up to now is 81.6 secs Computing kpt #: 242 total cpu time spent up to now is 81.8 secs Computing kpt #: 243 total cpu time spent up to now is 82.1 secs Computing kpt #: 244 total cpu time spent up to now is 82.3 secs Computing kpt #: 245 total cpu time spent up to now is 82.8 secs Computing kpt #: 246 total cpu time spent up to now is 83.7 secs Computing kpt #: 247 total cpu time spent up to now is 84.1 secs Computing kpt #: 248 total cpu time spent up to now is 84.2 secs Computing kpt #: 249 total cpu time spent up to now is 84.5 secs Computing kpt #: 250 total cpu time spent up to now is 84.7 secs Computing kpt #: 251 total cpu time spent up to now is 85.2 secs Computing kpt #: 252 total cpu time spent up to now is 85.4 secs Computing kpt #: 253 total cpu time spent up to now is 85.5 secs Computing kpt #: 254 total cpu time spent up to now is 85.7 secs Computing kpt #: 255 total cpu time spent up to now is 85.8 secs Computing kpt #: 256 total cpu time spent up to now is 86.0 secs Computing kpt #: 257 total cpu time spent up to now is 86.1 secs Computing kpt #: 258 total cpu time spent up to now is 86.3 secs Computing kpt #: 259 total cpu time spent up to now is 86.4 secs Computing kpt #: 260 total cpu time spent up to now is 86.6 secs Computing kpt #: 261 total cpu time spent up to now is 86.8 secs Computing kpt #: 262 total cpu time spent up to now is 86.9 secs Computing kpt #: 263 total cpu time spent up to now is 87.0 secs Computing kpt #: 264 total cpu time spent up to now is 87.2 secs Computing kpt #: 265 total cpu time spent up to now is 87.4 secs Computing kpt #: 266 total cpu time spent up to now is 87.6 secs Computing kpt #: 267 total cpu time spent up to now is 87.8 secs Computing kpt #: 268 total cpu time spent up to now is 88.0 secs Computing kpt #: 269 total cpu time spent up to now is 88.2 secs Computing kpt #: 270 total cpu time spent up to now is 88.4 secs Computing kpt #: 271 total cpu time spent up to now is 88.5 secs Computing kpt #: 272 total cpu time spent up to now is 89.1 secs Computing kpt #: 273 total cpu time spent up to now is 89.2 secs Computing kpt #: 274 total cpu time spent up to now is 89.4 secs Computing kpt #: 275 total cpu time spent up to now is 89.5 secs Computing kpt #: 276 total cpu time spent up to now is 89.9 secs Computing kpt #: 277 total cpu time spent up to now is 90.0 secs Computing kpt #: 278 total cpu time spent up to now is 90.1 secs Computing kpt #: 279 total cpu time spent up to now is 90.3 secs Computing kpt #: 280 total cpu time spent up to now is 90.4 secs Computing kpt #: 281 total cpu time spent up to now is 90.6 secs Computing kpt #: 282 total cpu time spent up to now is 90.9 secs Computing kpt #: 283 total cpu time spent up to now is 91.1 secs Computing kpt #: 284 total cpu time spent up to now is 91.3 secs Computing kpt #: 285 total cpu time spent up to now is 91.4 secs Computing kpt #: 286 total cpu time spent up to now is 91.6 secs Computing kpt #: 287 total cpu time spent up to now is 92.0 secs Computing kpt #: 288 total cpu time spent up to now is 92.5 secs Computing kpt #: 289 total cpu time spent up to now is 92.8 secs Computing kpt #: 290 total cpu time spent up to now is 93.0 secs Computing kpt #: 291 total cpu time spent up to now is 93.2 secs Computing kpt #: 292 total cpu time spent up to now is 93.5 secs Computing kpt #: 293 total cpu time spent up to now is 93.7 secs Computing kpt #: 294 total cpu time spent up to now is 93.9 secs Computing kpt #: 295 total cpu time spent up to now is 94.2 secs Computing kpt #: 296 total cpu time spent up to now is 94.4 secs Computing kpt #: 297 total cpu time spent up to now is 94.5 secs Computing kpt #: 298 total cpu time spent up to now is 94.7 secs Computing kpt #: 299 total cpu time spent up to now is 94.8 secs Computing kpt #: 300 total cpu time spent up to now is 95.0 secs Computing kpt #: 301 total cpu time spent up to now is 95.1 secs Computing kpt #: 302 total cpu time spent up to now is 95.2 secs Computing kpt #: 303 total cpu time spent up to now is 95.4 secs Computing kpt #: 304 total cpu time spent up to now is 95.5 secs Computing kpt #: 305 total cpu time spent up to now is 95.6 secs Computing kpt #: 306 total cpu time spent up to now is 95.8 secs Computing kpt #: 307 total cpu time spent up to now is 95.9 secs Computing kpt #: 308 total cpu time spent up to now is 96.0 secs Computing kpt #: 309 total cpu time spent up to now is 96.1 secs Computing kpt #: 310 total cpu time spent up to now is 96.2 secs Computing kpt #: 311 total cpu time spent up to now is 96.4 secs Computing kpt #: 312 total cpu time spent up to now is 96.5 secs Computing kpt #: 313 total cpu time spent up to now is 96.6 secs Computing kpt #: 314 total cpu time spent up to now is 96.7 secs Computing kpt #: 315 total cpu time spent up to now is 96.8 secs Computing kpt #: 316 total cpu time spent up to now is 96.9 secs Computing kpt #: 317 total cpu time spent up to now is 97.0 secs Computing kpt #: 318 total cpu time spent up to now is 97.1 secs Computing kpt #: 319 total cpu time spent up to now is 97.2 secs Computing kpt #: 320 total cpu time spent up to now is 97.3 secs Computing kpt #: 321 total cpu time spent up to now is 97.6 secs Computing kpt #: 322 total cpu time spent up to now is 97.8 secs Computing kpt #: 323 total cpu time spent up to now is 98.0 secs Computing kpt #: 324 total cpu time spent up to now is 98.4 secs Computing kpt #: 325 total cpu time spent up to now is 98.8 secs Computing kpt #: 326 total cpu time spent up to now is 99.2 secs Computing kpt #: 327 total cpu time spent up to now is 99.5 secs Computing kpt #: 328 total cpu time spent up to now is 99.9 secs Computing kpt #: 329 total cpu time spent up to now is 100.1 secs Computing kpt #: 330 total cpu time spent up to now is 100.4 secs Computing kpt #: 331 total cpu time spent up to now is 100.6 secs Computing kpt #: 332 total cpu time spent up to now is 101.3 secs Computing kpt #: 333 total cpu time spent up to now is 101.5 secs Computing kpt #: 334 total cpu time spent up to now is 101.8 secs Computing kpt #: 335 total cpu time spent up to now is 102.1 secs Computing kpt #: 336 total cpu time spent up to now is 102.4 secs Computing kpt #: 337 total cpu time spent up to now is 102.7 secs Computing kpt #: 338 total cpu time spent up to now is 102.8 secs Computing kpt #: 339 total cpu time spent up to now is 102.9 secs Computing kpt #: 340 total cpu time spent up to now is 103.2 secs Computing kpt #: 341 total cpu time spent up to now is 103.4 secs Computing kpt #: 342 total cpu time spent up to now is 103.6 secs Computing kpt #: 343 total cpu time spent up to now is 103.8 secs Computing kpt #: 344 total cpu time spent up to now is 104.0 secs Computing kpt #: 345 total cpu time spent up to now is 104.2 secs Computing kpt #: 346 total cpu time spent up to now is 104.5 secs Computing kpt #: 347 total cpu time spent up to now is 104.7 secs Computing kpt #: 348 total cpu time spent up to now is 104.8 secs Computing kpt #: 349 total cpu time spent up to now is 104.9 secs Computing kpt #: 350 total cpu time spent up to now is 105.1 secs Computing kpt #: 351 total cpu time spent up to now is 105.2 secs Computing kpt #: 352 total cpu time spent up to now is 105.4 secs Computing kpt #: 353 total cpu time spent up to now is 105.5 secs Computing kpt #: 354 total cpu time spent up to now is 105.7 secs Computing kpt #: 355 total cpu time spent up to now is 105.8 secs Computing kpt #: 356 total cpu time spent up to now is 106.0 secs Computing kpt #: 357 total cpu time spent up to now is 106.3 secs Computing kpt #: 358 total cpu time spent up to now is 106.4 secs Computing kpt #: 359 total cpu time spent up to now is 106.6 secs Computing kpt #: 360 total cpu time spent up to now is 106.7 secs Computing kpt #: 361 total cpu time spent up to now is 106.9 secs Computing kpt #: 362 total cpu time spent up to now is 107.0 secs Computing kpt #: 363 total cpu time spent up to now is 107.2 secs Computing kpt #: 364 total cpu time spent up to now is 107.3 secs Computing kpt #: 365 total cpu time spent up to now is 107.4 secs Computing kpt #: 366 total cpu time spent up to now is 107.6 secs Computing kpt #: 367 total cpu time spent up to now is 107.7 secs Computing kpt #: 368 total cpu time spent up to now is 107.9 secs Computing kpt #: 369 total cpu time spent up to now is 108.0 secs Computing kpt #: 370 total cpu time spent up to now is 108.1 secs Computing kpt #: 371 total cpu time spent up to now is 108.2 secs Computing kpt #: 372 total cpu time spent up to now is 108.3 secs Computing kpt #: 373 total cpu time spent up to now is 108.9 secs ethr = 1.25E-10, avg # of iterations = 17.7 total cpu time spent up to now is 109.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.9437 -6.9437 4.7802 4.7802 5.0808 5.0808 5.0808 5.0808 7.1344 7.1344 9.2659 9.2659 9.3064 9.3064 9.3064 9.3064 k = 0.0089-0.0052 0.0073 ( 821 PWs) bands (ev): -6.9426 -6.9426 4.7745 4.7745 5.0712 5.0712 5.0775 5.0775 7.1473 7.1473 9.2673 9.2673 9.3057 9.3057 9.3112 9.3112 k = 0.0179-0.0103 0.0146 ( 817 PWs) bands (ev): -6.9394 -6.9394 4.7572 4.7572 5.0438 5.0438 5.0678 5.0678 7.1849 7.1849 9.2656 9.2656 9.3100 9.3100 9.3255 9.3255 k = 0.0268-0.0155 0.0219 ( 809 PWs) bands (ev): -6.9340 -6.9340 4.7268 4.7268 5.0022 5.0022 5.0516 5.0516 7.2449 7.2449 9.2513 9.2513 9.3289 9.3289 9.3496 9.3496 k = 0.0357-0.0206 0.0292 ( 817 PWs) bands (ev): -6.9265 -6.9265 4.6815 4.6815 4.9516 4.9516 5.0292 5.0292 7.3240 7.3240 9.2252 9.2252 9.3600 9.3600 9.3819 9.3819 k = 0.0446-0.0258 0.0365 ( 809 PWs) bands (ev): -6.9169 -6.9169 4.6197 4.6197 4.8976 4.8976 5.0011 5.0011 7.4187 7.4187 9.1914 9.1914 9.4019 9.4019 9.4237 9.4237 k = 0.0536-0.0309 0.0437 ( 809 PWs) bands (ev): -6.9052 -6.9052 4.5412 4.5412 4.8434 4.8434 4.9675 4.9675 7.5256 7.5256 9.1497 9.1497 9.4527 9.4527 9.4738 9.4738 k = 0.0625-0.0361 0.0510 ( 809 PWs) bands (ev): -6.8913 -6.8913 4.4479 4.4479 4.7903 4.7903 4.9290 4.9290 7.6420 7.6420 9.1018 9.1018 9.5117 9.5117 9.5321 9.5321 k = 0.0714-0.0412 0.0583 ( 809 PWs) bands (ev): -6.8754 -6.8754 4.3429 4.3430 4.7377 4.7377 4.8860 4.8860 7.7652 7.7652 9.0482 9.0482 9.5784 9.5784 9.5981 9.5981 k = 0.0804-0.0464 0.0656 ( 817 PWs) bands (ev): -6.8573 -6.8573 4.2293 4.2293 4.6846 4.6846 4.8390 4.8390 7.8932 7.8932 8.9891 8.9891 9.6520 9.6520 9.6713 9.6713 k = 0.0893-0.0515 0.0729 ( 817 PWs) bands (ev): -6.8372 -6.8372 4.1094 4.1094 4.6305 4.6305 4.7884 4.7884 8.0240 8.0240 8.9263 8.9263 9.7323 9.7323 9.7515 9.7515 k = 0.0982-0.0567 0.0802 ( 817 PWs) bands (ev): -6.8151 -6.8151 3.9849 3.9849 4.5750 4.5750 4.7348 4.7348 8.1560 8.1560 8.8599 8.8599 9.8186 9.8186 9.8381 9.8381 k = 0.1071-0.0619 0.0875 ( 805 PWs) bands (ev): -6.7909 -6.7909 3.8572 3.8572 4.5181 4.5181 4.6786 4.6786 8.2873 8.2873 8.7905 8.7905 9.9106 9.9106 9.9309 9.9309 k = 0.1161-0.0670 0.0948 ( 805 PWs) bands (ev): -6.7647 -6.7647 3.7271 3.7271 4.4598 4.4598 4.6203 4.6203 8.4162 8.4162 8.7185 8.7185 10.0076 10.0076 10.0291 10.0291 k = 0.1250-0.0722 0.1021 ( 805 PWs) bands (ev): -6.7365 -6.7365 3.5955 3.5955 4.4002 4.4002 4.5601 4.5601 8.5401 8.5401 8.6451 8.6451 10.1093 10.1093 10.1323 10.1323 k = 0.1339-0.0773 0.1094 ( 805 PWs) bands (ev): -6.7063 -6.7063 3.4629 3.4629 4.3396 4.3396 4.4985 4.4985 8.5664 8.5664 8.6614 8.6614 10.2154 10.2154 10.2402 10.2402 k = 0.1429-0.0825 0.1166 ( 805 PWs) bands (ev): -6.6743 -6.6743 3.3296 3.3296 4.2781 4.2781 4.4359 4.4359 8.4902 8.4902 8.7700 8.7700 10.3254 10.3254 10.3523 10.3523 k = 0.1518-0.0876 0.1239 ( 805 PWs) bands (ev): -6.6403 -6.6403 3.1960 3.1960 4.2161 4.2161 4.3726 4.3726 8.4124 8.4124 8.8680 8.8680 10.4392 10.4392 10.4682 10.4682 k = 0.1607-0.0928 0.1312 ( 805 PWs) bands (ev): -6.6045 -6.6045 3.0624 3.0624 4.1538 4.1538 4.3088 4.3088 8.3339 8.3339 8.9518 8.9518 10.5564 10.5564 10.5877 10.5877 k = 0.1696-0.0979 0.1385 ( 805 PWs) bands (ev): -6.5669 -6.5669 2.9290 2.9290 4.0913 4.0913 4.2448 4.2448 8.2551 8.2551 9.0186 9.0186 10.6766 10.6766 10.7104 10.7104 k = 0.1786-0.1031 0.1458 ( 805 PWs) bands (ev): -6.5275 -6.5275 2.7959 2.7959 4.0289 4.0289 4.1809 4.1809 8.1762 8.1762 9.0660 9.0660 10.7997 10.7997 10.8361 10.8361 k = 0.1875-0.1083 0.1531 ( 805 PWs) bands (ev): -6.4864 -6.4864 2.6633 2.6633 3.9667 3.9667 4.1172 4.1172 8.0975 8.0975 9.0924 9.0924 10.9253 10.9253 10.9644 10.9644 k = 0.1964-0.1134 0.1604 ( 813 PWs) bands (ev): -6.4436 -6.4436 2.5313 2.5313 3.9048 3.9048 4.0538 4.0538 8.0191 8.0191 9.0973 9.0973 11.0530 11.0530 11.0950 11.0950 k = 0.2054-0.1186 0.1677 ( 809 PWs) bands (ev): -6.3992 -6.3992 2.4002 2.4002 3.8437 3.8437 3.9913 3.9913 7.9414 7.9414 9.0817 9.0817 11.1832 11.1832 11.2281 11.2281 k = 0.2143-0.1237 0.1750 ( 809 PWs) bands (ev): -6.3532 -6.3532 2.2700 2.2700 3.7834 3.7834 3.9295 3.9295 7.8644 7.8644 9.0476 9.0476 11.3153 11.3153 11.3631 11.3631 k = 0.2232-0.1289 0.1823 ( 817 PWs) bands (ev): -6.3058 -6.3058 2.1407 2.1407 3.7239 3.7239 3.8686 3.8686 7.7881 7.7881 8.9972 8.9972 11.4490 11.4490 11.4998 11.4998 k = 0.2321-0.1340 0.1895 ( 817 PWs) bands (ev): -6.2569 -6.2569 2.0126 2.0126 3.6654 3.6654 3.8088 3.8088 7.7130 7.7130 8.9344 8.9344 11.5847 11.5847 11.6385 11.6385 k = 0.2411-0.1392 0.1968 ( 817 PWs) bands (ev): -6.2068 -6.2068 1.8856 1.8856 3.6081 3.6081 3.7502 3.7502 7.6390 7.6390 8.8617 8.8617 11.7221 11.7221 11.7787 11.7787 k = 0.2500-0.1443 0.2041 ( 817 PWs) bands (ev): -6.1553 -6.1553 1.7599 1.7599 3.5519 3.5519 3.6929 3.6929 7.5663 7.5663 8.7818 8.7818 11.8610 11.8610 11.9204 11.9204 k = 0.2589-0.1495 0.2114 ( 817 PWs) bands (ev): -6.1028 -6.1028 1.6357 1.6357 3.4972 3.4972 3.6369 3.6369 7.4948 7.4948 8.6970 8.6970 12.0013 12.0013 12.0633 12.0633 k = 0.2679-0.1546 0.2187 ( 817 PWs) bands (ev): -6.0492 -6.0492 1.5129 1.5129 3.4438 3.4438 3.5825 3.5825 7.4248 7.4248 8.6091 8.6091 12.1429 12.1429 12.2074 12.2074 k = 0.2768-0.1598 0.2260 ( 817 PWs) bands (ev): -5.9946 -5.9946 1.3918 1.3918 3.3920 3.3920 3.5296 3.5296 7.3562 7.3562 8.5196 8.5196 12.2857 12.2857 12.3526 12.3526 k = 0.2857-0.1650 0.2333 ( 817 PWs) bands (ev): -5.9393 -5.9393 1.2724 1.2724 3.3417 3.3417 3.4783 3.4783 7.2892 7.2892 8.4299 8.4299 12.4295 12.4295 12.4988 12.4988 k = 0.2946-0.1701 0.2406 ( 809 PWs) bands (ev): -5.8832 -5.8832 1.1549 1.1549 3.2932 3.2932 3.4288 3.4288 7.2239 7.2239 8.3411 8.3411 12.5747 12.5747 12.6463 12.6463 k = 0.3036-0.1753 0.2479 ( 801 PWs) bands (ev): -5.8267 -5.8267 1.0395 1.0395 3.2462 3.2462 3.3810 3.3810 7.1604 7.1604 8.2538 8.2538 12.7212 12.7212 12.7950 12.7950 k = 0.3125-0.1804 0.2552 ( 805 PWs) bands (ev): -5.7698 -5.7698 0.9262 0.9262 3.2011 3.2011 3.3349 3.3349 7.0985 7.0985 8.1684 8.1684 12.8674 12.8674 12.9434 12.9434 k = 0.3214-0.1856 0.2624 ( 805 PWs) bands (ev): -5.7127 -5.7127 0.8153 0.8153 3.1577 3.1577 3.2908 3.2908 7.0385 7.0385 8.0859 8.0859 13.0142 13.0142 13.0924 13.0924 k = 0.3304-0.1907 0.2697 ( 805 PWs) bands (ev): -5.6556 -5.6556 0.7070 0.7070 3.1162 3.1162 3.2486 3.2486 6.9806 6.9806 8.0065 8.0065 13.1615 13.1615 13.2418 13.2418 k = 0.3393-0.1959 0.2770 ( 805 PWs) bands (ev): -5.5986 -5.5986 0.6015 0.6015 3.0767 3.0767 3.2083 3.2083 6.9247 6.9247 7.9307 7.9307 13.3090 13.3090 13.3915 13.3915 k = 0.3482-0.2010 0.2843 ( 801 PWs) bands (ev): -5.5422 -5.5422 0.4990 0.4990 3.0391 3.0391 3.1700 3.1700 6.8711 6.8711 7.8585 7.8585 13.4567 13.4567 13.5414 13.5414 k = 0.3571-0.2062 0.2916 ( 801 PWs) bands (ev): -5.4863 -5.4863 0.3997 0.3997 3.0034 3.0034 3.1338 3.1338 6.8196 6.8196 7.7902 7.7902 13.6043 13.6043 13.6913 13.6913 k = 0.3661-0.2114 0.2989 ( 801 PWs) bands (ev): -5.4314 -5.4314 0.3040 0.3040 2.9698 2.9698 3.0996 3.0996 6.7705 6.7705 7.7259 7.7259 13.7516 13.7516 13.8409 13.8409 k = 0.3750-0.2165 0.3062 ( 801 PWs) bands (ev): -5.3777 -5.3777 0.2120 0.2120 2.9382 2.9382 3.0674 3.0674 6.7239 6.7239 7.6658 7.6658 13.8983 13.8983 13.9900 13.9900 k = 0.3839-0.2217 0.3135 ( 801 PWs) bands (ev): -5.3256 -5.3256 0.1242 0.1242 2.9087 2.9087 3.0374 3.0374 6.6798 6.6798 7.6098 7.6098 14.0441 14.0441 14.1383 14.1383 k = 0.3929-0.2268 0.3208 ( 789 PWs) bands (ev): -5.2752 -5.2752 0.0407 0.0407 2.8813 2.8813 3.0096 3.0096 6.6385 6.6385 7.5583 7.5583 14.1894 14.1894 14.2864 14.2864 k = 0.4018-0.2320 0.3281 ( 789 PWs) bands (ev): -5.2270 -5.2270 -0.0379 -0.0379 2.8560 2.8560 2.9839 2.9839 6.6000 6.6000 7.5108 7.5108 14.3320 14.3320 14.4319 14.4319 k = 0.4107-0.2371 0.3353 ( 789 PWs) bands (ev): -5.1813 -5.1813 -0.1115 -0.1115 2.8328 2.8328 2.9603 2.9603 6.5644 6.5644 7.4676 7.4676 14.4721 14.4721 14.5750 14.5750 k = 0.4196-0.2423 0.3426 ( 793 PWs) bands (ev): -5.1384 -5.1384 -0.1796 -0.1796 2.8118 2.8118 2.9390 2.9390 6.5318 6.5318 7.4285 7.4285 14.6088 14.6088 14.7151 14.7151 k = 0.4286-0.2474 0.3499 ( 793 PWs) bands (ev): -5.0988 -5.0988 -0.2418 -0.2418 2.7929 2.7929 2.9198 2.9198 6.5024 6.5024 7.3938 7.3938 14.7411 14.7411 14.8510 14.8510 k = 0.4375-0.2526 0.3572 ( 794 PWs) bands (ev): -5.0627 -5.0627 -0.2978 -0.2978 2.7763 2.7763 2.9029 2.9029 6.4761 6.4761 7.3632 7.3632 14.8676 14.8676 14.9813 14.9813 k = 0.4464-0.2577 0.3645 ( 790 PWs) bands (ev): -5.0306 -5.0306 -0.3472 -0.3472 2.7618 2.7618 2.8883 2.8883 6.4532 6.4532 7.3368 7.3368 14.9864 14.9864 15.1043 15.1043 k = 0.4554-0.2629 0.3718 ( 794 PWs) bands (ev): -5.0028 -5.0028 -0.3897 -0.3897 2.7496 2.7496 2.8758 2.8758 6.4336 6.4336 7.3145 7.3145 15.0953 15.0953 15.2175 15.2175 k = 0.4643-0.2681 0.3791 ( 790 PWs) bands (ev): -4.9795 -4.9795 -0.4249 -0.4249 2.7396 2.7396 2.8656 2.8656 6.4178 6.4178 7.2964 7.2964 15.1916 15.1916 15.3183 15.3183 k = 0.4732-0.2732 0.3864 ( 790 PWs) bands (ev): -4.9611 -4.9611 -0.4527 -0.4527 2.7317 2.7317 2.8577 2.8577 6.4052 6.4052 7.2823 7.2823 15.2720 15.2720 15.4028 15.4028 k = 0.4821-0.2784 0.3937 ( 790 PWs) bands (ev): -4.9478 -4.9478 -0.4726 -0.4726 2.7262 2.7262 2.8520 2.8520 6.3962 6.3962 7.2722 7.2722 15.3329 15.3329 15.4673 15.4673 k = 0.4911-0.2835 0.4010 ( 790 PWs) bands (ev): -4.9398 -4.9398 -0.4847 -0.4847 2.7228 2.7228 2.8486 2.8486 6.3908 6.3908 7.2662 7.2662 15.3711 15.3711 15.5079 15.5079 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -4.9371 -4.9371 -0.4887 -0.4887 2.7217 2.7217 2.8475 2.8475 6.3890 6.3890 7.2642 7.2642 15.3841 15.3841 15.5217 15.5217 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -4.9371 -4.9371 -0.4887 -0.4887 2.7217 2.7217 2.8475 2.8475 6.3890 6.3890 7.2642 7.2642 15.3841 15.3841 15.5217 15.5217 k = 0.5000-0.2784 0.4155 ( 790 PWs) bands (ev): -4.9370 -4.9369 -0.4891 -0.4866 2.7154 2.7217 2.8439 2.8445 6.3952 6.3957 7.2687 7.2729 15.3705 15.3764 15.5105 15.5126 k = 0.5000-0.2681 0.4228 ( 790 PWs) bands (ev): -4.9368 -4.9366 -0.4878 -0.4828 2.7029 2.7155 2.8339 2.8349 6.4142 6.4151 7.2864 7.2947 15.3311 15.3413 15.4837 15.4902 k = 0.5000-0.2577 0.4301 ( 790 PWs) bands (ev): -4.9363 -4.9360 -0.4848 -0.4773 2.6842 2.7032 2.8178 2.8191 6.4457 6.4470 7.3171 7.3294 15.2572 15.2690 15.4512 15.4667 k = 0.5000-0.2474 0.4374 ( 790 PWs) bands (ev): -4.9356 -4.9352 -0.4802 -0.4701 2.6597 2.6853 2.7961 2.7973 6.4894 6.4912 7.3605 7.3767 15.1480 15.1598 15.4152 15.4439 k = 0.5000-0.2371 0.4447 ( 788 PWs) bands (ev): -4.9348 -4.9343 -0.4740 -0.4613 2.6297 2.6621 2.7695 2.7702 6.5449 6.5470 7.4162 7.4360 15.0096 15.0213 15.3691 15.4155 k = 0.5000-0.2268 0.4520 ( 788 PWs) bands (ev): -4.9338 -4.9332 -0.4662 -0.4509 2.5946 2.6339 2.7385 2.7387 6.6114 6.6139 7.4835 7.5067 14.8487 14.8602 15.3038 15.3722 k = 0.5000-0.2165 0.4593 ( 788 PWs) bands (ev): -4.9326 -4.9319 -0.4569 -0.4389 2.5548 2.6012 2.7030 2.7044 6.6885 6.6914 7.5619 7.5884 14.6706 14.6820 15.2101 15.3010 k = 0.5000-0.2062 0.4666 ( 790 PWs) bands (ev): -4.9312 -4.9304 -0.4461 -0.4255 2.5109 2.5643 2.6647 2.6674 6.7754 6.7786 7.6507 7.6802 14.4795 14.4907 15.0828 15.1889 k = 0.5000-0.1959 0.4739 ( 790 PWs) bands (ev): -4.9297 -4.9289 -0.4340 -0.4106 2.4635 2.5238 2.6243 2.6285 6.8716 6.8751 7.7497 7.7819 14.2785 14.2896 14.9242 15.0339 k = 0.5000-0.1856 0.4811 ( 790 PWs) bands (ev): -4.9281 -4.9272 -0.4207 -0.3944 2.4131 2.4799 2.5830 2.5884 6.9763 6.9801 7.8575 7.8922 14.0705 14.0814 14.7418 14.8476 k = 0.5000-0.1753 0.4884 ( 794 PWs) bands (ev): -4.9264 -4.9254 -0.4062 -0.3770 2.3603 2.4332 2.5413 2.5478 7.0889 7.0929 7.9739 8.0110 13.8570 13.8678 14.5428 14.6420 k = 0.5000-0.1650 0.4957 ( 790 PWs) bands (ev): -4.9247 -4.9235 -0.3907 -0.3585 2.3058 2.3843 2.5000 2.5071 7.2090 7.2132 8.0987 8.1379 13.6403 13.6509 14.3341 14.4267 k = 0.5000-0.1546 0.5030 ( 786 PWs) bands (ev): -4.9228 -4.9216 -0.3743 -0.3390 2.2503 2.3338 2.4595 2.4670 7.3357 7.3401 8.2305 8.2717 13.4215 13.4320 14.1192 14.2057 k = 0.5000-0.1443 0.5103 ( 786 PWs) bands (ev): -4.9210 -4.9197 -0.3572 -0.3188 2.1944 2.2825 2.4202 2.4277 7.4684 7.4730 8.3691 8.4122 13.2015 13.2118 13.9002 13.9814 k = 0.5000-0.1340 0.5176 ( 790 PWs) bands (ev): -4.9191 -4.9178 -0.3396 -0.2980 2.1386 2.2311 2.3824 2.3898 7.6067 7.6114 8.5140 8.5589 12.9811 12.9913 13.6787 13.7553 k = 0.5000-0.1237 0.5249 ( 790 PWs) bands (ev): -4.9173 -4.9159 -0.3217 -0.2768 2.0837 2.1803 2.3464 2.3535 7.7500 7.7548 8.6651 8.7116 12.7616 12.7716 13.4566 13.5290 k = 0.5000-0.1134 0.5322 ( 782 PWs) bands (ev): -4.9155 -4.9140 -0.3037 -0.2555 2.0302 2.1307 2.3125 2.3192 7.8978 7.9027 8.8219 8.8702 12.5435 12.5535 13.2345 13.3034 k = 0.5000-0.1031 0.5395 ( 782 PWs) bands (ev): -4.9138 -4.9122 -0.2859 -0.2344 1.9787 2.0829 2.2808 2.2871 8.0491 8.0541 8.9836 9.0336 12.3276 12.3376 13.0127 13.0782 k = 0.5000-0.0928 0.5468 ( 782 PWs) bands (ev): -4.9122 -4.9105 -0.2684 -0.2136 1.9297 2.0376 2.2515 2.2574 8.2034 8.2084 9.1501 9.2017 12.1149 12.1247 12.7917 12.8541 k = 0.5000-0.0825 0.5541 ( 788 PWs) bands (ev): -4.9106 -4.9090 -0.2517 -0.1937 1.8839 1.9952 2.2248 2.2303 8.3595 8.3645 9.3207 9.3742 11.9060 11.9159 12.5718 12.6312 k = 0.5000-0.0722 0.5613 ( 790 PWs) bands (ev): -4.9092 -4.9075 -0.2360 -0.1749 1.8418 1.9564 2.2009 2.2060 8.5165 8.5214 9.4955 9.5510 11.7026 11.7125 12.3540 12.4105 k = 0.5000-0.0619 0.5686 ( 786 PWs) bands (ev): -4.9080 -4.9062 -0.2216 -0.1576 1.8040 1.9216 2.1798 2.1847 8.6727 8.6776 9.6744 9.7322 11.5066 11.5166 12.1386 12.1920 k = 0.5000-0.0515 0.5759 ( 782 PWs) bands (ev): -4.9069 -4.9051 -0.2087 -0.1421 1.7709 1.8913 2.1619 2.1664 8.8252 8.8299 9.8557 9.9162 11.3204 11.3306 11.9262 11.9762 k = 0.5000-0.0412 0.5832 ( 782 PWs) bands (ev): -4.9060 -4.9042 -0.1978 -0.1288 1.7431 1.8659 2.1470 2.1513 8.9703 8.9748 10.0389 10.1030 11.1475 11.1578 11.7173 11.7632 k = 0.5000-0.0309 0.5905 ( 784 PWs) bands (ev): -4.9052 -4.9034 -0.1890 -0.1181 1.7210 1.8457 2.1354 2.1395 9.1020 9.1062 10.2222 10.2914 10.9939 11.0046 11.5140 11.5543 k = 0.5000-0.0206 0.5978 ( 784 PWs) bands (ev): -4.9047 -4.9029 -0.1825 -0.1102 1.7049 1.8310 2.1270 2.1310 9.2114 9.2154 10.4013 10.4790 10.8688 10.8800 11.3208 11.3523 k = 0.5000-0.0103 0.6051 ( 784 PWs) bands (ev): -4.9044 -4.9026 -0.1785 -0.1053 1.6951 1.8221 2.1220 2.1259 9.2860 9.2897 10.5611 10.6553 10.7844 10.7963 11.1530 11.1673 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): -4.9043 -4.9025 -0.1772 -0.1037 1.6918 1.8192 2.1203 2.1242 9.3126 9.3162 10.6413 10.7531 10.7556 10.7663 11.0629 11.0700 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): -4.9043 -4.9025 -0.1772 -0.1037 1.6918 1.8192 2.1203 2.1242 9.3126 9.3162 10.6413 10.7531 10.7556 10.7663 11.0629 11.0700 k = 0.4938 0.0108 0.6124 ( 790 PWs) bands (ev): -4.9049 -4.9030 -0.1777 -0.1044 1.6903 1.8167 2.1232 2.1342 9.2947 9.3019 10.5854 10.6683 10.7939 10.8025 11.1190 11.1243 k = 0.4875 0.0217 0.6124 ( 787 PWs) bands (ev): -4.9066 -4.9047 -0.1792 -0.1062 1.6852 1.8087 2.1385 2.1585 9.2416 9.2549 10.4847 10.5591 10.8531 10.8625 11.2253 11.2446 k = 0.4813 0.0325 0.6124 ( 785 PWs) bands (ev): -4.9091 -4.9073 -0.1817 -0.1093 1.6761 1.7954 2.1677 2.1950 9.1548 9.1740 10.3903 10.4618 10.9281 10.9392 11.3541 11.3828 k = 0.4750 0.0433 0.6124 ( 785 PWs) bands (ev): -4.9125 -4.9107 -0.1852 -0.1136 1.6634 1.7782 2.2095 2.2422 9.0392 9.0632 10.3122 10.3821 11.0175 11.0309 11.4934 11.5283 k = 0.4688 0.0541 0.6124 ( 779 PWs) bands (ev): -4.9164 -4.9146 -0.1895 -0.1189 1.6482 1.7585 2.2620 2.2983 8.9025 8.9296 10.2503 10.3187 11.1204 11.1357 11.6394 11.6789 k = 0.4625 0.0650 0.6124 ( 783 PWs) bands (ev): -4.9208 -4.9190 -0.1947 -0.1251 1.6313 1.7377 2.3232 2.3616 8.7511 8.7799 10.2003 10.2667 11.2343 11.2513 11.7893 11.8325 k = 0.4562 0.0758 0.6124 ( 785 PWs) bands (ev): -4.9255 -4.9238 -0.2005 -0.1319 1.6137 1.7167 2.3912 2.4305 8.5920 8.6216 10.1595 10.2240 11.3574 11.3760 11.9423 11.9887 k = 0.4500 0.0866 0.6124 ( 782 PWs) bands (ev): -4.9304 -4.9287 -0.2067 -0.1391 1.5960 1.6961 2.4645 2.5037 8.4301 8.4598 10.1254 10.1881 11.4884 11.5085 12.0981 12.1474 k = 0.4437 0.0974 0.6124 ( 786 PWs) bands (ev): -4.9353 -4.9336 -0.2131 -0.1465 1.5787 1.6764 2.5412 2.5797 8.2688 8.2980 10.0961 10.1570 11.6253 11.6470 12.2554 12.3075 k = 0.4375 0.1083 0.6124 ( 783 PWs) bands (ev): -4.9402 -4.9385 -0.2196 -0.1540 1.5621 1.6578 2.6201 2.6573 8.1113 8.1397 10.0710 10.1302 11.7675 11.7907 12.4144 12.4695 k = 0.4313 0.1191 0.6124 ( 783 PWs) bands (ev): -4.9449 -4.9433 -0.2261 -0.1614 1.5466 1.6406 2.6995 2.7347 7.9599 7.9871 10.0489 10.1068 11.9137 11.9386 12.5740 12.6321 k = 0.4250 0.1299 0.6124 ( 789 PWs) bands (ev): -4.9494 -4.9478 -0.2323 -0.1684 1.5323 1.6249 2.7778 2.8107 7.8168 7.8426 10.0296 10.0863 12.0631 12.0897 12.7334 12.7949 k = 0.4188 0.1407 0.6124 ( 791 PWs) bands (ev): -4.9536 -4.9520 -0.2381 -0.1749 1.5195 1.6109 2.8534 2.8834 7.6840 7.7081 10.0128 10.0684 12.2154 12.2438 12.8919 12.9572 k = 0.4125 0.1516 0.6124 ( 791 PWs) bands (ev): -4.9573 -4.9558 -0.2433 -0.1808 1.5081 1.5986 2.9245 2.9513 7.5639 7.5859 9.9985 10.0533 12.3698 12.3998 13.0477 13.1176 k = 0.4062 0.1624 0.6124 ( 793 PWs) bands (ev): -4.9606 -4.9590 -0.2480 -0.1860 1.4984 1.5881 2.9893 3.0125 7.4581 7.4779 9.9865 10.0406 12.5257 12.5572 13.1984 13.2736 k = 0.4000 0.1732 0.6124 ( 792 PWs) bands (ev): -4.9633 -4.9618 -0.2519 -0.1904 1.4904 1.5794 3.0461 3.0653 7.3686 7.3859 9.9767 10.0302 12.6823 12.7151 13.3394 13.4207 k = 0.3937 0.1840 0.6124 ( 794 PWs) bands (ev): -4.9655 -4.9640 -0.2551 -0.1939 1.4841 1.5726 3.0931 3.1080 7.2971 7.3117 9.9691 10.0221 12.8387 12.8721 13.4608 13.5461 k = 0.3875 0.1949 0.6124 ( 794 PWs) bands (ev): -4.9671 -4.9656 -0.2573 -0.1964 1.4796 1.5678 3.1287 3.1390 7.2450 7.2572 9.9637 10.0164 12.9929 13.0253 13.5347 13.5941 k = 0.3812 0.2057 0.6124 ( 798 PWs) bands (ev): -4.9681 -4.9666 -0.2587 -0.1979 1.4768 1.5649 3.1514 3.1572 7.2132 7.2236 9.9604 10.0130 13.1384 13.1649 13.4959 13.5186 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.3688 0.2129 0.6022 ( 798 PWs) bands (ev): -4.9790 -4.9775 -0.2422 -0.1785 1.4350 1.5259 3.1964 3.1992 7.2537 7.2630 10.1826 10.2370 13.0968 13.0973 13.2980 13.3412 k = 0.3625 0.2093 0.5920 ( 798 PWs) bands (ev): -4.9915 -4.9901 -0.2254 -0.1589 1.4021 1.4958 3.2345 3.2372 7.3062 7.3153 10.4053 10.4619 12.9622 12.9629 13.1767 13.2248 k = 0.3563 0.2057 0.5818 ( 800 PWs) bands (ev): -5.0060 -5.0045 -0.2087 -0.1399 1.3776 1.4735 3.2739 3.2765 7.3604 7.3692 10.6252 10.6841 12.8295 12.8304 13.0601 13.1118 k = 0.3500 0.2021 0.5715 ( 800 PWs) bands (ev): -5.0226 -5.0211 -0.1918 -0.1211 1.3616 1.4593 3.3146 3.3172 7.4158 7.4243 10.8388 10.9001 12.6987 12.6996 12.9504 13.0020 k = 0.3438 0.1985 0.5613 ( 792 PWs) bands (ev): -5.0413 -5.0398 -0.1745 -0.1025 1.3541 1.4532 3.3565 3.3591 7.4726 7.4809 11.0415 11.1049 12.5704 12.5711 12.8491 12.8936 k = 0.3375 0.1949 0.5511 ( 792 PWs) bands (ev): -5.0622 -5.0608 -0.1565 -0.0837 1.3550 1.4549 3.3996 3.4021 7.5308 7.5387 11.2250 11.2892 12.4441 12.4444 12.7566 12.7825 k = 0.3312 0.1912 0.5409 ( 792 PWs) bands (ev): -5.0855 -5.0842 -0.1374 -0.0643 1.3640 1.4643 3.4438 3.4462 7.5903 7.5979 11.3794 11.4413 12.3199 12.3202 12.6669 12.6702 k = 0.3250 0.1876 0.5307 ( 792 PWs) bands (ev): -5.1111 -5.1098 -0.1169 -0.0439 1.3809 1.4811 3.4889 3.4914 7.6510 7.6582 11.4933 11.5472 12.1978 12.1989 12.5478 12.5827 k = 0.3187 0.1840 0.5205 ( 792 PWs) bands (ev): -5.1391 -5.1378 -0.0945 -0.0220 1.4051 1.5048 3.5350 3.5374 7.7128 7.7196 11.5588 11.5984 12.0780 12.0801 12.4274 12.4878 k = 0.3125 0.1804 0.5103 ( 800 PWs) bands (ev): -5.1694 -5.1682 -0.0697 0.0019 1.4363 1.5351 3.5819 3.5843 7.7755 7.7818 11.5769 11.5985 11.9604 11.9636 12.3074 12.3856 k = 0.3063 0.1768 0.5001 ( 798 PWs) bands (ev): -5.2019 -5.2009 -0.0422 0.0282 1.4740 1.5716 3.6295 3.6319 7.8391 7.8449 11.5570 11.5606 11.8455 11.8500 12.1899 12.2803 k = 0.3000 0.1732 0.4899 ( 798 PWs) bands (ev): -5.2368 -5.2357 -0.0115 0.0575 1.5176 1.6139 3.6778 3.6802 7.9033 7.9086 11.4978 11.5101 11.7330 11.7388 12.0752 12.1743 k = 0.2938 0.1696 0.4797 ( 798 PWs) bands (ev): -5.2737 -5.2728 0.0226 0.0901 1.5667 1.6615 3.7266 3.7290 7.9680 7.9726 11.4201 11.4456 11.6232 11.6303 11.9639 12.0694 k = 0.2875 0.1660 0.4695 ( 796 PWs) bands (ev): -5.3127 -5.3119 0.0605 0.1263 1.6208 1.7141 3.7758 3.7782 8.0329 8.0368 11.3336 11.3700 11.5159 11.5243 11.8565 11.9666 k = 0.2812 0.1624 0.4593 ( 796 PWs) bands (ev): -5.3537 -5.3529 0.1024 0.1665 1.6796 1.7713 3.8253 3.8277 8.0977 8.1008 11.2422 11.2874 11.4114 11.4209 11.7533 11.8667 k = 0.2750 0.1588 0.4491 ( 796 PWs) bands (ev): -5.3964 -5.3957 0.1485 0.2109 1.7427 1.8327 3.8750 3.8774 8.1622 8.1643 11.1484 11.2005 11.3097 11.3203 11.6547 11.7703 k = 0.2687 0.1552 0.4389 ( 796 PWs) bands (ev): -5.4408 -5.4401 0.1989 0.2596 1.8097 1.8980 3.9248 3.9272 8.2259 8.2269 11.0536 11.1110 11.2110 11.2223 11.5611 11.6779 k = 0.2625 0.1516 0.4287 ( 796 PWs) bands (ev): -5.4866 -5.4860 0.2538 0.3127 1.8802 1.9669 3.9745 3.9770 8.2883 8.2886 10.9589 11.0200 11.1156 11.1271 11.4726 11.5897 k = 0.2562 0.1479 0.4185 ( 796 PWs) bands (ev): -5.5338 -5.5333 0.3131 0.3704 1.9541 2.0392 4.0241 4.0266 8.3480 8.3497 10.8649 10.9284 11.0235 11.0348 11.3897 11.5061 k = 0.2500 0.1443 0.4082 ( 792 PWs) bands (ev): -5.5820 -5.5816 0.3770 0.4327 2.0309 2.1145 4.0733 4.0758 8.4055 8.4089 10.7722 10.8368 10.9349 10.9457 11.3126 11.4277 k = 0.2437 0.1407 0.3980 ( 796 PWs) bands (ev): -5.6313 -5.6309 0.4454 0.4996 2.1106 2.1927 4.1221 4.1247 8.4602 8.4655 10.6811 10.7456 10.8489 10.8587 11.2417 11.3545 k = 0.2375 0.1371 0.3878 ( 796 PWs) bands (ev): -5.6813 -5.6810 0.5183 0.5710 2.1928 2.2735 4.1703 4.1730 8.5115 8.5189 10.5919 10.6556 10.7662 10.7750 11.1775 11.2873 k = 0.2313 0.1335 0.3776 ( 800 PWs) bands (ev): -5.7319 -5.7317 0.5957 0.6470 2.2773 2.3567 4.2179 4.2205 8.5587 8.5685 10.5048 10.5669 10.6865 10.6940 11.1200 11.2261 k = 0.2250 0.1299 0.3674 ( 801 PWs) bands (ev): -5.7830 -5.7828 0.6775 0.7274 2.3639 2.4421 4.2646 4.2673 8.6014 8.6138 10.4200 10.4800 10.6095 10.6158 11.0699 11.1716 k = 0.2188 0.1263 0.3572 ( 805 PWs) bands (ev): -5.8343 -5.8341 0.7636 0.8123 2.4525 2.5294 4.3103 4.3131 8.6388 8.6540 10.3375 10.3949 10.5351 10.5402 11.0271 11.1236 k = 0.2125 0.1227 0.3470 ( 805 PWs) bands (ev): -5.8857 -5.8856 0.8540 0.9014 2.5427 2.6185 4.3550 4.3579 8.6704 8.6887 10.2579 10.3124 10.4634 10.4675 10.9920 11.0827 k = 0.2062 0.1191 0.3368 ( 805 PWs) bands (ev): -5.9371 -5.9370 0.9485 0.9948 2.6345 2.7092 4.3985 4.4015 8.6958 8.7173 10.1812 10.2324 10.3943 10.3974 10.9644 11.0487 k = 0.2000 0.1155 0.3266 ( 807 PWs) bands (ev): -5.9883 -5.9881 1.0471 1.0923 2.7277 2.8013 4.4407 4.4437 8.7147 8.7393 10.1070 10.1548 10.3276 10.3299 10.9439 11.0215 k = 0.1938 0.1119 0.3164 ( 809 PWs) bands (ev): -6.0391 -6.0390 1.1497 1.1938 2.8219 2.8945 4.4815 4.4846 8.7267 8.7544 10.0362 10.0802 10.2634 10.2648 10.9302 11.0006 k = 0.1875 0.1083 0.3062 ( 809 PWs) bands (ev): -6.0894 -6.0893 1.2561 1.2993 2.9171 2.9887 4.5208 4.5241 8.7320 8.7626 9.9683 10.0084 10.2014 10.2022 10.9222 10.9853 k = 0.1812 0.1046 0.2960 ( 809 PWs) bands (ev): -6.1390 -6.1390 1.3662 1.4085 3.0130 3.0837 4.5586 4.5619 8.7306 8.7638 9.9036 9.9396 10.1418 10.1420 10.9187 10.9746 k = 0.1750 0.1010 0.2858 ( 809 PWs) bands (ev): -6.1880 -6.1879 1.4800 1.5213 3.1095 3.1792 4.5947 4.5982 8.7230 8.7583 9.8421 9.8740 10.0841 10.0843 10.9184 10.9669 k = 0.1688 0.0974 0.2756 ( 813 PWs) bands (ev): -6.2360 -6.2360 1.5973 1.6378 3.2063 3.2750 4.6291 4.6327 8.7092 8.7463 9.7838 9.8114 10.0285 10.0290 10.9194 10.9607 k = 0.1625 0.0938 0.2654 ( 813 PWs) bands (ev): -6.2831 -6.2831 1.7180 1.7576 3.3031 3.3710 4.6618 4.6656 8.6901 8.7284 9.7288 9.7522 9.9750 9.9759 10.9197 10.9539 k = 0.1562 0.0902 0.2552 ( 809 PWs) bands (ev): -6.3291 -6.3291 1.8419 1.8807 3.3999 3.4668 4.6928 4.6967 8.6659 8.7051 9.6772 9.6964 9.9238 9.9249 10.9169 10.9444 k = 0.1500 0.0866 0.2449 ( 811 PWs) bands (ev): -6.3740 -6.3740 1.9690 2.0070 3.4962 3.5622 4.7220 4.7261 8.6372 8.6767 9.6288 9.6439 9.8746 9.8759 10.9086 10.9295 k = 0.1437 0.0830 0.2347 ( 811 PWs) bands (ev): -6.4176 -6.4176 2.0990 2.1363 3.5919 3.6569 4.7495 4.7537 8.6044 8.6438 9.5839 9.5950 9.8275 9.8290 10.8925 10.9069 k = 0.1375 0.0794 0.2245 ( 811 PWs) bands (ev): -6.4599 -6.4599 2.2319 2.2684 3.6866 3.7506 4.7752 4.7796 8.5679 8.6069 9.5423 9.5496 9.7824 9.7840 10.8662 10.8745 k = 0.1313 0.0758 0.2143 ( 811 PWs) bands (ev): -6.5007 -6.5007 2.3674 2.4032 3.7802 3.8431 4.7992 4.8038 8.5279 8.5662 9.5041 9.5078 9.7393 9.7410 10.8279 10.8305 k = 0.1250 0.0722 0.2041 ( 811 PWs) bands (ev): -6.5401 -6.5401 2.5054 2.5405 3.8723 3.9341 4.8216 4.8264 8.4847 8.5219 9.4693 9.4696 9.6982 9.7000 10.7736 10.7764 k = 0.1187 0.0686 0.1939 ( 811 PWs) bands (ev): -6.5779 -6.5779 2.6457 2.6801 3.9626 4.0231 4.8425 4.8475 8.4382 8.4742 9.4350 9.4379 9.6590 9.6610 10.7037 10.7113 k = 0.1125 0.0650 0.1837 ( 807 PWs) bands (ev): -6.6141 -6.6141 2.7883 2.8219 4.0508 4.1101 4.8618 4.8670 8.3886 8.4231 9.4043 9.4100 9.6219 9.6239 10.6214 10.6332 k = 0.1062 0.0613 0.1735 ( 807 PWs) bands (ev): -6.6486 -6.6486 2.9325 2.9653 4.1366 4.1944 4.8797 4.8852 8.3356 8.3685 9.3769 9.3852 9.5866 9.5888 10.5281 10.5434 k = 0.1000 0.0577 0.1633 ( 811 PWs) bands (ev): -6.6814 -6.6814 3.0781 3.1102 4.2195 4.2759 4.8963 4.9020 8.2792 8.3102 9.3531 9.3636 9.5533 9.5555 10.4260 10.4440 k = 0.0938 0.0541 0.1531 ( 809 PWs) bands (ev): -6.7124 -6.7124 3.2251 3.2564 4.2995 4.3542 4.9119 4.9177 8.2189 8.2480 9.3329 9.3453 9.5220 9.5243 10.3177 10.3377 k = 0.0875 0.0505 0.1429 ( 809 PWs) bands (ev): -6.7416 -6.7416 3.3728 3.4033 4.3760 4.4288 4.9264 4.9324 8.1545 8.1814 9.3159 9.3299 9.4926 9.4951 10.2058 10.2272 k = 0.0813 0.0469 0.1327 ( 809 PWs) bands (ev): -6.7690 -6.7690 3.5208 3.5504 4.4487 4.4995 4.9401 4.9463 8.0856 8.1102 9.3022 9.3173 9.4653 9.4679 10.0932 10.1152 k = 0.0750 0.0433 0.1225 ( 805 PWs) bands (ev): -6.7945 -6.7945 3.6685 3.6972 4.5174 4.5659 4.9532 4.9595 8.0120 8.0341 9.2915 9.3075 9.4402 9.4430 9.9825 10.0044 k = 0.0688 0.0397 0.1123 ( 807 PWs) bands (ev): -6.8180 -6.8180 3.8152 3.8427 4.5817 4.6277 4.9660 4.9722 7.9334 7.9528 9.2835 9.3000 9.4169 9.4197 9.8759 9.8973 k = 0.0625 0.0361 0.1021 ( 807 PWs) bands (ev): -6.8396 -6.8396 3.9597 3.9860 4.6417 4.6847 4.9785 4.9846 7.8501 7.8667 9.2780 9.2947 9.3955 9.3985 9.7757 9.7959 k = 0.0563 0.0325 0.0919 ( 807 PWs) bands (ev): -6.8592 -6.8592 4.1009 4.1258 4.6972 4.7367 4.9912 4.9970 7.7623 7.7762 9.2747 9.2913 9.3762 9.3794 9.6833 9.7020 k = 0.0500 0.0289 0.0816 ( 817 PWs) bands (ev): -6.8768 -6.8768 4.2369 4.2600 4.7485 4.7840 5.0040 5.0092 7.6711 7.6822 9.2731 9.2891 9.3582 9.3617 9.5997 9.6164 k = 0.0437 0.0253 0.0714 ( 817 PWs) bands (ev): -6.8924 -6.8924 4.3653 4.3860 4.7967 4.8274 5.0173 5.0216 7.5780 7.5864 9.2729 9.2880 9.3431 9.3468 9.5264 9.5409 k = 0.0375 0.0217 0.0612 ( 817 PWs) bands (ev): -6.9060 -6.9060 4.4825 4.5000 4.8433 4.8683 5.0307 5.0340 7.4850 7.4910 9.2735 9.2873 9.3304 9.3342 9.4636 9.4757 k = 0.0312 0.0180 0.0510 ( 813 PWs) bands (ev): -6.9175 -6.9175 4.5838 4.5971 4.8910 4.9093 5.0438 5.0460 7.3952 7.3991 9.2743 9.2861 9.3205 9.3240 9.4119 9.4213 k = 0.0250 0.0144 0.0408 ( 817 PWs) bands (ev): -6.9269 -6.9269 4.6642 4.6724 4.9417 4.9528 5.0559 5.0572 7.3119 7.3142 9.2745 9.2833 9.3131 9.3159 9.3704 9.3771 k = 0.0187 0.0108 0.0306 ( 809 PWs) bands (ev): -6.9342 -6.9342 4.7209 4.7246 4.9933 4.9984 5.0663 5.0669 7.2397 7.2408 9.2739 9.2790 9.3096 9.3111 9.3402 9.3441 k = 0.0125 0.0072 0.0204 ( 813 PWs) bands (ev): -6.9395 -6.9395 4.7560 4.7572 5.0388 5.0404 5.0742 5.0744 7.1832 7.1835 9.2712 9.2730 9.3077 9.3082 9.3205 9.3219 k = 0.0063 0.0036 0.0102 ( 821 PWs) bands (ev): -6.9426 -6.9426 4.7745 4.7746 5.0698 5.0700 5.0791 5.0792 7.1469 7.1470 9.2675 9.2678 9.3066 9.3067 9.3097 9.3099 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.9437 -6.9437 4.7802 4.7802 5.0808 5.0808 5.0808 5.0808 7.1344 7.1344 9.2659 9.2659 9.3064 9.3064 9.3064 9.3064 k = 0.0000 0.0000 0.0000 ( 821 PWs) bands (ev): -6.9437 -6.9437 4.7802 4.7802 5.0808 5.0808 5.0808 5.0808 7.1344 7.1344 9.2659 9.2659 9.3064 9.3064 9.3064 9.3064 k = 0.0102 0.0059 0.0042 ( 821 PWs) bands (ev): -6.9426 -6.9426 4.7745 4.7745 5.0696 5.0696 5.0796 5.0796 7.1470 7.1470 9.2678 9.2678 9.3076 9.3076 9.3087 9.3087 k = 0.0204 0.0118 0.0083 ( 818 PWs) bands (ev): -6.9395 -6.9395 4.7562 4.7562 5.0385 5.0385 5.0758 5.0758 7.1832 7.1832 9.2734 9.2734 9.3118 9.3118 9.3155 9.3155 k = 0.0306 0.0177 0.0125 ( 812 PWs) bands (ev): -6.9342 -6.9342 4.7207 4.7207 4.9955 4.9955 5.0696 5.0696 7.2393 7.2393 9.2826 9.2826 9.3192 9.3192 9.3271 9.3271 k = 0.0408 0.0236 0.0167 ( 809 PWs) bands (ev): -6.9269 -6.9269 4.6619 4.6619 4.9509 4.9509 5.0610 5.0610 7.3102 7.3102 9.2953 9.2953 9.3306 9.3306 9.3428 9.3428 k = 0.0510 0.0295 0.0208 ( 809 PWs) bands (ev): -6.9175 -6.9175 4.5766 4.5766 4.9125 4.9125 5.0501 5.0501 7.3906 7.3906 9.3121 9.3121 9.3469 9.3469 9.3627 9.3627 k = 0.0612 0.0353 0.0250 ( 809 PWs) bands (ev): -6.9060 -6.9060 4.4680 4.4680 4.8813 4.8813 5.0369 5.0369 7.4750 7.4750 9.3341 9.3341 9.3681 9.3681 9.3865 9.3865 k = 0.0714 0.0412 0.0292 ( 809 PWs) bands (ev): -6.8925 -6.8925 4.3419 4.3419 4.8547 4.8547 5.0217 5.0217 7.5586 7.5586 9.3629 9.3629 9.3944 9.3944 9.4138 9.4138 k = 0.0816 0.0471 0.0333 ( 809 PWs) bands (ev): -6.8769 -6.8769 4.2034 4.2034 4.8305 4.8305 5.0045 5.0045 7.6374 7.6374 9.3988 9.3988 9.4271 9.4271 9.4443 9.4443 k = 0.0918 0.0530 0.0375 ( 809 PWs) bands (ev): -6.8593 -6.8593 4.0561 4.0561 4.8070 4.8070 4.9856 4.9856 7.7079 7.7079 9.4385 9.4385 9.4711 9.4711 9.4776 9.4776 k = 0.1020 0.0589 0.0417 ( 809 PWs) bands (ev): -6.8397 -6.8397 3.9027 3.9027 4.7836 4.7836 4.9651 4.9651 7.7674 7.7674 9.4770 9.4770 9.5133 9.5133 9.5323 9.5323 k = 0.1122 0.0648 0.0458 ( 809 PWs) bands (ev): -6.8182 -6.8182 3.7450 3.7450 4.7599 4.7599 4.9432 4.9432 7.8146 7.8146 9.5149 9.5149 9.5508 9.5508 9.6102 9.6102 k = 0.1224 0.0707 0.0500 ( 809 PWs) bands (ev): -6.7947 -6.7947 3.5841 3.5841 4.7356 4.7356 4.9199 4.9199 7.8490 7.8490 9.5533 9.5533 9.5896 9.5896 9.7032 9.7032 k = 0.1327 0.0766 0.0542 ( 809 PWs) bands (ev): -6.7694 -6.7694 3.4213 3.4213 4.7107 4.7107 4.8956 4.8956 7.8709 7.8709 9.5922 9.5922 9.6291 9.6291 9.8100 9.8100 k = 0.1429 0.0825 0.0583 ( 803 PWs) bands (ev): -6.7421 -6.7421 3.2572 3.2572 4.6852 4.6852 4.8705 4.8705 7.8816 7.8816 9.6311 9.6311 9.6688 9.6688 9.9290 9.9290 k = 0.1531 0.0884 0.0625 ( 806 PWs) bands (ev): -6.7131 -6.7131 3.0923 3.0923 4.6593 4.6593 4.8445 4.8445 7.8825 7.8825 9.6693 9.6693 9.7078 9.7078 10.0581 10.0581 k = 0.1633 0.0943 0.0667 ( 812 PWs) bands (ev): -6.6822 -6.6822 2.9275 2.9275 4.6329 4.6329 4.8180 4.8180 7.8751 7.8751 9.7061 9.7061 9.7453 9.7453 10.1959 10.1959 k = 0.1735 0.1002 0.0708 ( 812 PWs) bands (ev): -6.6497 -6.6497 2.7630 2.7630 4.6062 4.6062 4.7910 4.7910 7.8610 7.8610 9.7415 9.7415 9.7813 9.7813 10.3408 10.3408 k = 0.1837 0.1060 0.0750 ( 806 PWs) bands (ev): -6.6155 -6.6155 2.5992 2.5992 4.5793 4.5793 4.7637 4.7637 7.8417 7.8417 9.7750 9.7750 9.8152 9.8152 10.4913 10.4913 k = 0.1939 0.1119 0.0792 ( 806 PWs) bands (ev): -6.5797 -6.5797 2.4365 2.4365 4.5523 4.5523 4.7363 4.7363 7.8181 7.8181 9.8051 9.8051 9.8458 9.8458 10.6459 10.6459 k = 0.2041 0.1178 0.0833 ( 806 PWs) bands (ev): -6.5423 -6.5423 2.2751 2.2751 4.5253 4.5253 4.7088 4.7088 7.7913 7.7913 9.8320 9.8320 9.8728 9.8728 10.8034 10.8034 k = 0.2143 0.1237 0.0875 ( 806 PWs) bands (ev): -6.5035 -6.5035 2.1154 2.1154 4.4985 4.4985 4.6815 4.6815 7.7620 7.7620 9.8551 9.8551 9.8959 9.8959 10.9629 10.9629 k = 0.2245 0.1296 0.0916 ( 806 PWs) bands (ev): -6.4634 -6.4634 1.9575 1.9575 4.4718 4.4718 4.6543 4.6543 7.7310 7.7310 9.8741 9.8741 9.9148 9.9148 11.1232 11.1232 k = 0.2347 0.1355 0.0958 ( 806 PWs) bands (ev): -6.4220 -6.4220 1.8018 1.8019 4.4455 4.4455 4.6275 4.6275 7.6989 7.6989 9.8889 9.8889 9.9293 9.9293 11.2833 11.2833 k = 0.2449 0.1414 0.1000 ( 806 PWs) bands (ev): -6.3794 -6.3794 1.6485 1.6485 4.4196 4.4196 4.6010 4.6010 7.6661 7.6661 9.8994 9.8994 9.9393 9.9393 11.4424 11.4424 k = 0.2551 0.1473 0.1041 ( 806 PWs) bands (ev): -6.3357 -6.3357 1.4978 1.4978 4.3942 4.3942 4.5751 4.5751 7.6330 7.6330 9.9058 9.9058 9.9451 9.9451 11.5992 11.5992 k = 0.2653 0.1532 0.1083 ( 803 PWs) bands (ev): -6.2911 -6.2911 1.3500 1.3500 4.3693 4.3693 4.5497 4.5497 7.6001 7.6001 9.9081 9.9081 9.9467 9.9467 11.7527 11.7527 k = 0.2755 0.1591 0.1125 ( 802 PWs) bands (ev): -6.2458 -6.2458 1.2052 1.2052 4.3451 4.3451 4.5250 4.5250 7.5674 7.5674 9.9066 9.9066 9.9445 9.9445 11.9012 11.9012 k = 0.2857 0.1650 0.1166 ( 802 PWs) bands (ev): -6.1997 -6.1997 1.0637 1.0637 4.3216 4.3216 4.5011 4.5011 7.5351 7.5351 9.9018 9.9018 9.9389 9.9389 12.0432 12.0432 k = 0.2959 0.1708 0.1208 ( 802 PWs) bands (ev): -6.1532 -6.1532 0.9257 0.9257 4.2988 4.2988 4.4779 4.4779 7.5036 7.5036 9.8939 9.8939 9.9302 9.9302 12.1769 12.1769 k = 0.3061 0.1767 0.1250 ( 811 PWs) bands (ev): -6.1064 -6.1064 0.7915 0.7915 4.2768 4.2768 4.4555 4.4555 7.4729 7.4729 9.8832 9.8832 9.9186 9.9186 12.3003 12.3003 k = 0.3163 0.1826 0.1291 ( 805 PWs) bands (ev): -6.0594 -6.0594 0.6614 0.6614 4.2558 4.2558 4.4340 4.4340 7.4433 7.4433 9.8706 9.8706 9.9052 9.9052 12.4117 12.4117 k = 0.3265 0.1885 0.1333 ( 805 PWs) bands (ev): -6.0125 -6.0125 0.5356 0.5356 4.2356 4.2356 4.4135 4.4135 7.4149 7.4149 9.8563 9.8563 9.8901 9.8901 12.5093 12.5093 k = 0.3367 0.1944 0.1375 ( 805 PWs) bands (ev): -5.9660 -5.9660 0.4144 0.4144 4.2164 4.2164 4.3940 4.3940 7.3876 7.3876 9.8407 9.8407 9.8737 9.8737 12.5920 12.5920 k = 0.3469 0.2003 0.1416 ( 805 PWs) bands (ev): -5.9200 -5.9200 0.2980 0.2980 4.1983 4.1983 4.3755 4.3755 7.3618 7.3618 9.8243 9.8243 9.8565 9.8565 12.6594 12.6594 k = 0.3571 0.2062 0.1458 ( 802 PWs) bands (ev): -5.8748 -5.8748 0.1868 0.1868 4.1811 4.1811 4.3581 4.3581 7.3373 7.3373 9.8074 9.8074 9.8388 9.8388 12.7122 12.7122 k = 0.3673 0.2121 0.1500 ( 802 PWs) bands (ev): -5.8307 -5.8307 0.0811 0.0811 4.1650 4.1650 4.3417 4.3417 7.3144 7.3144 9.7902 9.7902 9.8210 9.8210 12.7518 12.7518 k = 0.3776 0.2180 0.1541 ( 796 PWs) bands (ev): -5.7880 -5.7880 -0.0188 -0.0188 4.1501 4.1501 4.3266 4.3266 7.2930 7.2930 9.7734 9.7734 9.8035 9.8035 12.7801 12.7801 k = 0.3878 0.2239 0.1583 ( 796 PWs) bands (ev): -5.7470 -5.7470 -0.1125 -0.1125 4.1362 4.1362 4.3125 4.3125 7.2731 7.2731 9.7568 9.7568 9.7864 9.7864 12.7991 12.7991 k = 0.3980 0.2298 0.1625 ( 796 PWs) bands (ev): -5.7080 -5.7080 -0.1997 -0.1997 4.1235 4.1235 4.2995 4.2995 7.2549 7.2549 9.7410 9.7410 9.7700 9.7700 12.8110 12.8110 k = 0.4082 0.2357 0.1666 ( 799 PWs) bands (ev): -5.6714 -5.6714 -0.2800 -0.2800 4.1119 4.1119 4.2878 4.2878 7.2382 7.2382 9.7261 9.7261 9.7546 9.7546 12.8173 12.8173 k = 0.4184 0.2415 0.1708 ( 799 PWs) bands (ev): -5.6374 -5.6374 -0.3531 -0.3531 4.1015 4.1015 4.2772 4.2772 7.2233 7.2233 9.7122 9.7122 9.7403 9.7403 12.8199 12.8199 k = 0.4286 0.2474 0.1750 ( 799 PWs) bands (ev): -5.6065 -5.6065 -0.4187 -0.4187 4.0923 4.0923 4.2679 4.2679 7.2100 7.2100 9.6996 9.6996 9.7274 9.7274 12.8198 12.8198 k = 0.4388 0.2533 0.1791 ( 799 PWs) bands (ev): -5.5789 -5.5789 -0.4763 -0.4763 4.0843 4.0843 4.2597 4.2597 7.1985 7.1985 9.6885 9.6885 9.7159 9.7159 12.8181 12.8181 k = 0.4490 0.2592 0.1833 ( 799 PWs) bands (ev): -5.5549 -5.5549 -0.5256 -0.5256 4.0775 4.0775 4.2528 4.2528 7.1888 7.1888 9.6788 9.6788 9.7059 9.7059 12.8155 12.8155 k = 0.4592 0.2651 0.1875 ( 793 PWs) bands (ev): -5.5349 -5.5349 -0.5664 -0.5664 4.0719 4.0719 4.2472 4.2472 7.1808 7.1808 9.6708 9.6708 9.6977 9.6977 12.8128 12.8128 k = 0.4694 0.2710 0.1916 ( 793 PWs) bands (ev): -5.5191 -5.5191 -0.5985 -0.5985 4.0676 4.0676 4.2428 4.2428 7.1746 7.1746 9.6645 9.6645 9.6912 9.6912 12.8102 12.8102 k = 0.4796 0.2769 0.1958 ( 796 PWs) bands (ev): -5.5076 -5.5076 -0.6215 -0.6215 4.0645 4.0645 4.2396 4.2396 7.1699 7.1699 9.6599 9.6599 9.6865 9.6865 12.8081 12.8081 k = 0.4898 0.2828 0.2000 ( 796 PWs) bands (ev): -5.5007 -5.5007 -0.6354 -0.6354 4.0626 4.0626 4.2377 4.2377 7.1672 7.1672 9.6572 9.6572 9.6837 9.6837 12.8067 12.8067 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): -5.4983 -5.4983 -0.6401 -0.6401 4.0620 4.0620 4.2371 4.2371 7.1663 7.1663 9.6563 9.6563 9.6828 9.6828 12.8063 12.8063 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): -5.4983 -5.4983 -0.6401 -0.6401 4.0620 4.0620 4.2371 4.2371 7.1663 7.1663 9.6563 9.6563 9.6828 9.6828 12.8063 12.8063 k = 0.5036 0.2784 0.2100 ( 796 PWs) bands (ev): -5.4976 -5.4976 -0.6398 -0.6385 4.0537 4.0587 4.2310 4.2312 7.1745 7.1782 9.6548 9.6566 9.6834 9.6836 12.8102 12.8158 k = 0.5071 0.2681 0.2158 ( 796 PWs) bands (ev): -5.4954 -5.4953 -0.6377 -0.6352 4.0326 4.0432 4.2139 4.2148 7.2023 7.2096 9.6465 9.6504 9.6912 9.6919 12.8273 12.8386 k = 0.5107 0.2577 0.2216 ( 794 PWs) bands (ev): -5.4917 -5.4916 -0.6338 -0.6300 3.9965 4.0131 4.1894 4.1918 7.2485 7.2590 9.6288 9.6340 9.7109 9.7116 12.8566 12.8735 k = 0.5143 0.2474 0.2275 ( 792 PWs) bands (ev): -5.4866 -5.4864 -0.6281 -0.6230 3.9436 3.9660 4.1618 4.1659 7.3105 7.3238 9.6035 9.6098 9.7409 9.7415 12.8963 12.9191 k = 0.5179 0.2371 0.2333 ( 796 PWs) bands (ev): -5.4800 -5.4798 -0.6207 -0.6143 3.8740 3.9012 4.1342 4.1393 7.3854 7.4011 9.5734 9.5807 9.7795 9.7800 12.9442 12.9728 k = 0.5214 0.2268 0.2391 ( 796 PWs) bands (ev): -5.4719 -5.4717 -0.6115 -0.6038 3.7899 3.8210 4.1070 4.1126 7.4702 7.4876 9.5418 9.5496 9.8267 9.8271 12.9974 13.0322 k = 0.5250 0.2165 0.2449 ( 798 PWs) bands (ev): -5.4625 -5.4623 -0.6007 -0.5915 3.6940 3.7282 4.0795 4.0851 7.5610 7.5797 9.5108 9.5188 9.8818 9.8822 13.0525 13.0937 k = 0.5286 0.2062 0.2508 ( 800 PWs) bands (ev): -5.4517 -5.4514 -0.5882 -0.5776 3.5891 3.6258 4.0512 4.0566 7.6542 7.6734 9.4840 9.4917 9.9449 9.9452 13.1054 13.1532 k = 0.5321 0.1959 0.2566 ( 800 PWs) bands (ev): -5.4396 -5.4393 -0.5742 -0.5621 3.4773 3.5164 4.0216 4.0266 7.7454 7.7647 9.4650 9.4718 10.0156 10.0159 13.1513 13.2059 k = 0.5357 0.1856 0.2624 ( 799 PWs) bands (ev): -5.4262 -5.4259 -0.5587 -0.5449 3.3605 3.4017 3.9905 3.9952 7.8304 7.8488 9.4580 9.4633 10.0935 10.0938 13.1850 13.2462 k = 0.5393 0.1753 0.2683 ( 801 PWs) bands (ev): -5.4116 -5.4112 -0.5418 -0.5263 3.2402 3.2836 3.9579 3.9624 7.9043 7.9212 9.4667 9.4699 10.1785 10.1787 13.2008 13.2677 k = 0.5429 0.1650 0.2741 ( 800 PWs) bands (ev): -5.3958 -5.3953 -0.5235 -0.5063 3.1178 3.1631 3.9240 3.9282 7.9633 7.9779 9.4960 9.4962 10.2701 10.2704 13.1937 13.2649 k = 0.5464 0.1546 0.2799 ( 800 PWs) bands (ev): -5.3789 -5.3784 -0.5041 -0.4850 2.9942 3.0416 3.8889 3.8929 8.0041 8.0160 9.5447 9.5479 10.3682 10.3684 13.1607 13.2337 k = 0.5500 0.1443 0.2858 ( 798 PWs) bands (ev): -5.3610 -5.3604 -0.4836 -0.4625 2.8704 2.9200 3.8527 3.8565 8.0259 8.0348 9.6161 9.6230 10.4725 10.4727 13.1015 13.1739 k = 0.5536 0.1340 0.2916 ( 799 PWs) bands (ev): -5.3421 -5.3415 -0.4622 -0.4390 2.7473 2.7990 3.8157 3.8194 8.0297 8.0356 9.7091 9.7197 10.5825 10.5827 13.0183 13.0881 k = 0.5571 0.1237 0.2974 ( 799 PWs) bands (ev): -5.3223 -5.3216 -0.4401 -0.4146 2.6256 2.6795 3.7781 3.7816 8.0178 8.0211 9.8210 9.8352 10.6979 10.6981 12.9159 12.9818 k = 0.5607 0.1134 0.3033 ( 805 PWs) bands (ev): -5.3018 -5.3011 -0.4174 -0.3896 2.5060 2.5623 3.7401 3.7435 7.9933 7.9943 9.9485 9.9660 10.8183 10.8184 12.7993 12.8605 k = 0.5643 0.1031 0.3091 ( 801 PWs) bands (ev): -5.2806 -5.2798 -0.3945 -0.3641 2.3891 2.4480 3.7019 3.7051 7.9586 7.9594 10.0878 10.1084 10.9444 10.9445 12.6732 12.7295 k = 0.5679 0.0928 0.3149 ( 801 PWs) bands (ev): -5.2588 -5.2580 -0.3715 -0.3384 2.2758 2.3373 3.6636 3.6667 7.9162 7.9186 10.2350 10.2589 11.0744 11.0745 12.5418 12.5931 k = 0.5714 0.0825 0.3208 ( 797 PWs) bands (ev): -5.2366 -5.2357 -0.3488 -0.3128 2.1665 2.2308 3.6254 3.6285 7.8695 7.8731 10.3871 10.4144 11.2090 11.2091 12.4096 12.4556 k = 0.5750 0.0722 0.3266 ( 797 PWs) bands (ev): -5.2141 -5.2131 -0.3268 -0.2877 2.0621 2.1294 3.5876 3.5905 7.8198 7.8244 10.5393 10.5707 11.3470 11.3471 12.2808 12.3209 k = 0.5786 0.0619 0.3324 ( 797 PWs) bands (ev): -5.1915 -5.1904 -0.3058 -0.2635 1.9632 2.0335 3.5502 3.5531 7.7684 7.7739 10.6863 10.7228 11.4882 11.4884 12.1613 12.1946 k = 0.5821 0.0515 0.3383 ( 791 PWs) bands (ev): -5.1688 -5.1677 -0.2861 -0.2406 1.8707 1.9441 3.5134 3.5162 7.7166 7.7227 10.8194 10.8626 11.6324 11.6327 12.0603 12.0850 k = 0.5857 0.0412 0.3441 ( 793 PWs) bands (ev): -5.1463 -5.1452 -0.2684 -0.2196 1.7852 1.8618 3.4773 3.4801 7.6647 7.6714 10.9240 10.9758 11.7781 11.7789 11.9921 12.0062 k = 0.5893 0.0309 0.3499 ( 795 PWs) bands (ev): -5.1242 -5.1230 -0.2529 -0.2009 1.7075 1.7873 3.4421 3.4449 7.6134 7.6205 10.9817 11.0422 11.9196 11.9229 11.9811 11.9824 k = 0.5929 0.0206 0.3558 ( 795 PWs) bands (ev): -5.1027 -5.1014 -0.2402 -0.1850 1.6385 1.7213 3.4079 3.4107 7.5632 7.5708 10.9799 11.0457 12.0092 12.0095 12.0840 12.0865 k = 0.5964 0.0103 0.3616 ( 798 PWs) bands (ev): -5.0818 -5.0806 -0.2305 -0.1725 1.5789 1.6644 3.3748 3.3776 7.5143 7.5222 10.9250 10.9915 12.1107 12.1137 12.2324 12.2341 k = 0.6000-0.0000 0.3674 ( 798 PWs) bands (ev): -5.0620 -5.0606 -0.2242 -0.1638 1.5293 1.6172 3.3429 3.3456 7.4673 7.4755 10.8349 10.8997 12.2511 12.2544 12.3821 12.3836 k = 0.6036-0.0103 0.3733 ( 796 PWs) bands (ev): -5.0433 -5.0419 -0.2213 -0.1589 1.4903 1.5801 3.3123 3.3150 7.4223 7.4308 10.7247 10.7870 12.4143 12.4174 12.5307 12.5325 k = 0.6071-0.0206 0.3791 ( 798 PWs) bands (ev): -5.0260 -5.0246 -0.2217 -0.1581 1.4621 1.5531 3.2830 3.2858 7.3795 7.3883 10.6034 10.6635 12.5887 12.5916 12.6775 12.6800 k = 0.6107-0.0309 0.3849 ( 798 PWs) bands (ev): -5.0103 -5.0088 -0.2253 -0.1611 1.4448 1.5363 3.2552 3.2580 7.3391 7.3480 10.4765 10.5345 12.7621 12.7645 12.8258 12.8306 k = 0.6143-0.0412 0.3908 ( 802 PWs) bands (ev): -4.9965 -4.9950 -0.2316 -0.1674 1.4380 1.5295 3.2289 3.2317 7.3009 7.3100 10.3471 10.4034 12.9142 12.9151 12.9875 12.9979 k = 0.6179-0.0515 0.3966 ( 798 PWs) bands (ev): -4.9847 -4.9832 -0.2398 -0.1763 1.4414 1.5323 3.2042 3.2071 7.2656 7.2749 10.2171 10.2720 13.0396 13.0400 13.1593 13.1775 k = 0.6214-0.0619 0.4024 ( 798 PWs) bands (ev): -4.9753 -4.9738 -0.2493 -0.1870 1.4543 1.5439 3.1812 3.1840 7.2328 7.2422 10.0876 10.1412 13.1455 13.1457 13.3155 13.3459 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.6188-0.0686 0.4185 ( 798 PWs) bands (ev): -4.9681 -4.9666 -0.2587 -0.1979 1.4768 1.5649 3.1514 3.1572 7.2132 7.2236 9.9604 10.0130 13.1384 13.1649 13.4959 13.5186 k = 0.6125-0.0650 0.4287 ( 794 PWs) bands (ev): -4.9671 -4.9656 -0.2573 -0.1964 1.4796 1.5678 3.1287 3.1390 7.2450 7.2572 9.9637 10.0164 12.9929 13.0253 13.5347 13.5941 k = 0.6062-0.0613 0.4389 ( 794 PWs) bands (ev): -4.9655 -4.9640 -0.2551 -0.1939 1.4841 1.5726 3.0931 3.1080 7.2971 7.3117 9.9691 10.0221 12.8387 12.8721 13.4608 13.5461 k = 0.6000-0.0577 0.4491 ( 792 PWs) bands (ev): -4.9633 -4.9618 -0.2519 -0.1904 1.4904 1.5794 3.0461 3.0653 7.3686 7.3859 9.9767 10.0302 12.6823 12.7151 13.3394 13.4207 k = 0.5938-0.0541 0.4593 ( 793 PWs) bands (ev): -4.9606 -4.9590 -0.2480 -0.1860 1.4984 1.5881 2.9893 3.0125 7.4581 7.4779 9.9865 10.0406 12.5257 12.5572 13.1984 13.2736 k = 0.5875-0.0505 0.4695 ( 791 PWs) bands (ev): -4.9573 -4.9558 -0.2433 -0.1808 1.5082 1.5986 2.9245 2.9513 7.5639 7.5859 9.9985 10.0533 12.3698 12.3999 13.0477 13.1176 k = 0.5813-0.0469 0.4797 ( 791 PWs) bands (ev): -4.9536 -4.9520 -0.2381 -0.1749 1.5195 1.6109 2.8534 2.8834 7.6840 7.7081 10.0128 10.0684 12.2154 12.2438 12.8919 12.9572 k = 0.5750-0.0433 0.4899 ( 789 PWs) bands (ev): -4.9494 -4.9478 -0.2323 -0.1684 1.5324 1.6249 2.7778 2.8107 7.8168 7.8426 10.0296 10.0863 12.0631 12.0897 12.7334 12.7949 k = 0.5687-0.0397 0.5001 ( 783 PWs) bands (ev): -4.9449 -4.9433 -0.2261 -0.1614 1.5466 1.6406 2.6995 2.7347 7.9599 7.9871 10.0489 10.1068 11.9137 11.9386 12.5740 12.6321 k = 0.5625-0.0361 0.5103 ( 783 PWs) bands (ev): -4.9402 -4.9385 -0.2196 -0.1540 1.5621 1.6578 2.6201 2.6573 8.1113 8.1397 10.0710 10.1302 11.7675 11.7907 12.4144 12.4695 k = 0.5563-0.0325 0.5205 ( 786 PWs) bands (ev): -4.9353 -4.9336 -0.2131 -0.1465 1.5787 1.6764 2.5412 2.5797 8.2688 8.2980 10.0961 10.1570 11.6253 11.6470 12.2554 12.3075 k = 0.5500-0.0289 0.5307 ( 782 PWs) bands (ev): -4.9304 -4.9287 -0.2067 -0.1391 1.5960 1.6961 2.4645 2.5037 8.4301 8.4598 10.1254 10.1881 11.4884 11.5085 12.0981 12.1474 k = 0.5437-0.0253 0.5409 ( 785 PWs) bands (ev): -4.9255 -4.9238 -0.2005 -0.1319 1.6137 1.7167 2.3912 2.4305 8.5920 8.6216 10.1595 10.2240 11.3574 11.3760 11.9423 11.9887 k = 0.5375-0.0217 0.5511 ( 783 PWs) bands (ev): -4.9208 -4.9190 -0.1947 -0.1251 1.6313 1.7377 2.3232 2.3616 8.7510 8.7799 10.2003 10.2667 11.2343 11.2513 11.7893 11.8325 k = 0.5312-0.0180 0.5613 ( 779 PWs) bands (ev): -4.9164 -4.9146 -0.1895 -0.1189 1.6482 1.7585 2.2620 2.2983 8.9025 8.9296 10.2503 10.3187 11.1204 11.1357 11.6394 11.6789 k = 0.5250-0.0144 0.5715 ( 785 PWs) bands (ev): -4.9125 -4.9107 -0.1852 -0.1136 1.6634 1.7782 2.2095 2.2422 9.0392 9.0632 10.3122 10.3821 11.0175 11.0309 11.4934 11.5283 k = 0.5188-0.0108 0.5818 ( 785 PWs) bands (ev): -4.9091 -4.9073 -0.1817 -0.1093 1.6761 1.7954 2.1677 2.1950 9.1548 9.1740 10.3903 10.4618 10.9281 10.9392 11.3541 11.3828 k = 0.5125-0.0072 0.5920 ( 787 PWs) bands (ev): -4.9066 -4.9047 -0.1792 -0.1062 1.6852 1.8087 2.1385 2.1585 9.2416 9.2549 10.4847 10.5591 10.8531 10.8625 11.2253 11.2446 k = 0.5062-0.0036 0.6022 ( 790 PWs) bands (ev): -4.9049 -4.9030 -0.1777 -0.1044 1.6903 1.8167 2.1232 2.1342 9.2947 9.3019 10.5854 10.6683 10.7939 10.8025 11.1190 11.1243 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): -4.9043 -4.9025 -0.1772 -0.1037 1.6918 1.8192 2.1203 2.1242 9.3126 9.3162 10.6413 10.7531 10.7556 10.7663 11.0629 11.0700 k = 0.5000-0.0000 0.6124 ( 792 PWs) bands (ev): -4.9043 -4.9025 -0.1772 -0.1037 1.6918 1.8192 2.1203 2.1242 9.3126 9.3162 10.6413 10.7531 10.7556 10.7663 11.0629 11.0700 k = 0.5000 0.0072 0.6022 ( 786 PWs) bands (ev): -4.9054 -4.9036 -0.1768 -0.1033 1.6864 1.8123 2.1253 2.1402 9.3064 9.3150 10.6113 10.6769 10.7814 10.8177 11.0868 11.0956 k = 0.5000 0.0144 0.5920 ( 784 PWs) bands (ev): -4.9088 -4.9070 -0.1757 -0.1022 1.6718 1.7943 2.1488 2.1751 9.2912 9.3071 10.5443 10.5900 10.8127 10.8696 11.1499 11.1604 k = 0.5000 0.0217 0.5818 ( 784 PWs) bands (ev): -4.9144 -4.9126 -0.1740 -0.1006 1.6520 1.7708 2.1879 2.2227 9.2691 9.2920 10.4629 10.4988 10.8531 10.9197 11.2368 11.2479 k = 0.5000 0.0289 0.5715 ( 784 PWs) bands (ev): -4.9222 -4.9204 -0.1720 -0.0987 1.6310 1.7466 2.2382 2.2788 9.2414 9.2707 10.3758 10.4063 10.9032 10.9749 11.3368 11.3480 k = 0.5000 0.0361 0.5613 ( 784 PWs) bands (ev): -4.9320 -4.9303 -0.1701 -0.0971 1.6119 1.7249 2.2964 2.3409 9.2094 9.2444 10.2869 10.3140 10.9628 11.0380 11.4445 11.4558 k = 0.5000 0.0433 0.5511 ( 786 PWs) bands (ev): -4.9438 -4.9421 -0.1686 -0.0961 1.5970 1.7079 2.3602 2.4073 9.1742 9.2142 10.1977 10.2227 11.0315 11.1092 11.5573 11.5688 k = 0.5000 0.0505 0.5409 ( 792 PWs) bands (ev): -4.9575 -4.9558 -0.1680 -0.0963 1.5880 1.6968 2.4282 2.4769 9.1368 9.1814 10.1093 10.1328 11.1080 11.1879 11.6738 11.6855 k = 0.5000 0.0577 0.5307 ( 788 PWs) bands (ev): -4.9729 -4.9712 -0.1687 -0.0982 1.5861 1.6929 2.4993 2.5491 9.0986 9.1471 10.0224 10.0450 11.1919 11.2740 11.7938 11.8057 k = 0.5000 0.0650 0.5205 ( 790 PWs) bands (ev): -4.9898 -4.9882 -0.1712 -0.1023 1.5922 1.6969 2.5727 2.6230 9.0599 9.1119 9.9371 9.9591 11.2816 11.3659 11.9160 11.9281 k = 0.5000 0.0722 0.5103 ( 788 PWs) bands (ev): -5.0081 -5.0065 -0.1758 -0.1088 1.6069 1.7093 2.6478 2.6984 9.0217 9.0768 9.8539 9.8755 11.3762 11.4629 12.0405 12.0528 k = 0.5000 0.0794 0.5001 ( 794 PWs) bands (ev): -5.0276 -5.0261 -0.1828 -0.1181 1.6306 1.7304 2.7240 2.7746 8.9837 9.0417 9.7726 9.7941 11.4744 11.5640 12.1666 12.1789 k = 0.5000 0.0866 0.4899 ( 796 PWs) bands (ev): -5.0482 -5.0468 -0.1922 -0.1302 1.6635 1.7604 2.8010 2.8513 8.9471 9.0077 9.6943 9.7157 11.5754 11.6686 12.2937 12.3060 k = 0.5000 0.0938 0.4797 ( 794 PWs) bands (ev): -5.0697 -5.0683 -0.2041 -0.1451 1.7056 1.7993 2.8783 2.9283 8.9116 8.9745 9.6188 9.6404 11.6775 11.7751 12.4206 12.4328 k = 0.5000 0.1010 0.4695 ( 794 PWs) bands (ev): -5.0919 -5.0906 -0.2184 -0.1626 1.7565 1.8470 2.9555 3.0050 8.8771 8.9420 9.5467 9.5684 11.7779 11.8813 12.5434 12.5556 k = 0.5000 0.1083 0.4593 ( 794 PWs) bands (ev): -5.1147 -5.1134 -0.2350 -0.1824 1.8159 1.9031 3.0325 3.0813 8.8432 8.9097 9.4786 9.5003 11.8720 11.9834 12.6473 12.6638 k = 0.5000 0.1155 0.4491 ( 798 PWs) bands (ev): -5.1378 -5.1366 -0.2535 -0.2043 1.8835 1.9673 3.1087 3.1568 8.8094 8.8770 9.4152 9.4368 11.9502 12.0715 12.6728 12.7126 k = 0.5000 0.1227 0.4389 ( 796 PWs) bands (ev): -5.1611 -5.1600 -0.2737 -0.2279 1.9587 2.0391 3.1839 3.2311 8.7749 8.8429 9.3579 9.3787 11.9913 12.1185 12.6024 12.6511 k = 0.5000 0.1299 0.4287 ( 800 PWs) bands (ev): -5.1846 -5.1835 -0.2953 -0.2527 2.0408 2.1180 3.2578 3.3041 8.7381 8.8055 9.3076 9.3270 11.9603 12.0726 12.5741 12.5981 k = 0.5000 0.1371 0.4185 ( 802 PWs) bands (ev): -5.2079 -5.2069 -0.3179 -0.2785 2.1295 2.2034 3.3301 3.3753 8.6984 8.7640 9.2660 9.2831 11.8481 11.9352 12.6155 12.6272 k = 0.5000 0.1443 0.4082 ( 802 PWs) bands (ev): -5.2310 -5.2301 -0.3412 -0.3048 2.2240 2.2949 3.4006 3.4446 8.6541 8.7166 9.2342 9.2480 11.6886 11.7588 12.6816 12.7165 k = 0.5000 0.1516 0.3980 ( 802 PWs) bands (ev): -5.2538 -5.2529 -0.3649 -0.3314 2.3238 2.3918 3.4690 3.5117 8.6040 8.6624 9.2126 9.2224 11.5111 11.5712 12.7678 12.8174 k = 0.5000 0.1588 0.3878 ( 800 PWs) bands (ev): -5.2761 -5.2753 -0.3887 -0.3580 2.4284 2.4936 3.5350 3.5763 8.5475 8.6012 9.2011 9.2068 11.3296 11.3830 12.8601 12.9196 k = 0.5000 0.1660 0.3776 ( 802 PWs) bands (ev): -5.2978 -5.2970 -0.4124 -0.3842 2.5371 2.5996 3.5985 3.6383 8.4843 8.5331 9.1984 9.2017 11.1505 11.1989 12.9505 13.0170 k = 0.5000 0.1732 0.3674 ( 798 PWs) bands (ev): -5.3187 -5.3180 -0.4357 -0.4099 2.6493 2.7093 3.6593 3.6974 8.4143 8.4585 9.2024 9.2075 10.9774 11.0216 13.0341 13.1056 k = 0.5000 0.1804 0.3572 ( 802 PWs) bands (ev): -5.3389 -5.3383 -0.4584 -0.4349 2.7645 2.8220 3.7172 3.7535 8.3378 8.3777 9.2138 9.2219 10.8114 10.8519 13.1061 13.1806 k = 0.5000 0.1876 0.3470 ( 802 PWs) bands (ev): -5.3582 -5.3576 -0.4803 -0.4589 2.8818 2.9370 3.7720 3.8064 8.2551 8.2913 9.2325 9.2432 10.6559 10.6930 13.1628 13.2385 k = 0.5000 0.1949 0.3368 ( 798 PWs) bands (ev): -5.3765 -5.3760 -0.5012 -0.4819 3.0007 3.0535 3.8236 3.8561 8.1669 8.1998 9.2579 9.2706 10.5113 10.5450 13.2012 13.2759 k = 0.5000 0.2021 0.3266 ( 802 PWs) bands (ev): -5.3938 -5.3933 -0.5211 -0.5037 3.1202 3.1707 3.8720 3.9024 8.0733 8.1033 9.2883 9.3025 10.3777 10.4082 13.2190 13.2908 k = 0.5000 0.2093 0.3164 ( 800 PWs) bands (ev): -5.4099 -5.4094 -0.5397 -0.5241 3.2395 3.2876 3.9171 3.9453 7.9758 8.0034 9.3235 9.3386 10.2568 10.2840 13.2164 13.2835 k = 0.5000 0.2165 0.3062 ( 804 PWs) bands (ev): -5.4248 -5.4244 -0.5570 -0.5431 3.3574 3.4031 3.9590 3.9848 7.8753 7.9008 9.3619 9.3774 10.1477 10.1718 13.1950 13.2562 k = 0.5000 0.2237 0.2960 ( 804 PWs) bands (ev): -5.4384 -5.4381 -0.5728 -0.5605 3.4727 3.5158 3.9978 4.0211 7.7733 7.7969 9.4027 9.4182 10.0509 10.0721 13.1584 13.2132 k = 0.5000 0.2309 0.2858 ( 800 PWs) bands (ev): -5.4508 -5.4505 -0.5871 -0.5764 3.5837 3.6240 4.0336 4.0544 7.6715 7.6933 9.4448 9.4599 9.9662 9.9845 13.1109 13.1590 k = 0.5000 0.2382 0.2756 ( 800 PWs) bands (ev): -5.4618 -5.4615 -0.5998 -0.5906 3.6886 3.7257 4.0669 4.0849 7.5720 7.5920 9.4868 9.5011 9.8931 9.9087 13.0570 13.0985 k = 0.5000 0.2454 0.2654 ( 798 PWs) bands (ev): -5.4714 -5.4712 -0.6109 -0.6030 3.7850 3.8184 4.0983 4.1132 7.4773 7.4954 9.5276 9.5407 9.8313 9.8443 13.0010 13.0361 k = 0.5000 0.2526 0.2552 ( 796 PWs) bands (ev): -5.4796 -5.4794 -0.6202 -0.6138 3.8702 3.8991 4.1285 4.1401 7.3901 7.4062 9.5655 9.5771 9.7803 9.7909 12.9469 12.9758 k = 0.5000 0.2598 0.2449 ( 792 PWs) bands (ev): -5.4863 -5.4862 -0.6278 -0.6227 3.9410 3.9643 4.1585 4.1663 7.3135 7.3270 9.5991 9.6089 9.7399 9.7481 12.8982 12.9212 k = 0.5000 0.2670 0.2347 ( 792 PWs) bands (ev): -5.4916 -5.4915 -0.6336 -0.6298 3.9951 4.0121 4.1876 4.1917 7.2503 7.2609 9.6267 9.6343 9.7097 9.7155 12.8578 12.8749 k = 0.5000 0.2742 0.2245 ( 796 PWs) bands (ev): -5.4953 -5.4953 -0.6376 -0.6351 4.0320 4.0427 4.2132 4.2146 7.2031 7.2105 9.6457 9.6507 9.6902 9.6935 12.8278 12.8392 k = 0.5000 0.2815 0.2143 ( 796 PWs) bands (ev): -5.4976 -5.4976 -0.6398 -0.6385 4.0535 4.0586 4.2309 4.2311 7.1747 7.1784 9.6547 9.6567 9.6832 9.6839 12.8103 12.8160 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): -5.4983 -5.4983 -0.6401 -0.6401 4.0620 4.0620 4.2371 4.2371 7.1663 7.1663 9.6563 9.6563 9.6828 9.6828 12.8063 12.8063 k = 0.5000 0.2887 0.2041 ( 796 PWs) bands (ev): -5.4983 -5.4983 -0.6401 -0.6401 4.0620 4.0620 4.2371 4.2371 7.1663 7.1663 9.6563 9.6563 9.6828 9.6828 12.8063 12.8063 k = 0.4964 0.2866 0.2158 ( 796 PWs) bands (ev): -5.4976 -5.4976 -0.6398 -0.6385 4.0537 4.0587 4.2310 4.2312 7.1745 7.1782 9.6548 9.6566 9.6834 9.6836 12.8102 12.8158 k = 0.4929 0.2846 0.2275 ( 796 PWs) bands (ev): -5.4954 -5.4953 -0.6377 -0.6352 4.0326 4.0432 4.2139 4.2148 7.2023 7.2096 9.6465 9.6504 9.6912 9.6919 12.8273 12.8386 k = 0.4893 0.2825 0.2391 ( 794 PWs) bands (ev): -5.4917 -5.4916 -0.6338 -0.6300 3.9965 4.0131 4.1894 4.1918 7.2485 7.2590 9.6288 9.6340 9.7109 9.7115 12.8566 12.8735 k = 0.4857 0.2804 0.2508 ( 792 PWs) bands (ev): -5.4866 -5.4864 -0.6281 -0.6230 3.9436 3.9660 4.1618 4.1659 7.3105 7.3238 9.6035 9.6098 9.7409 9.7415 12.8963 12.9191 k = 0.4821 0.2784 0.2624 ( 796 PWs) bands (ev): -5.4800 -5.4798 -0.6207 -0.6143 3.8740 3.9012 4.1342 4.1393 7.3854 7.4011 9.5734 9.5807 9.7795 9.7800 12.9442 12.9728 k = 0.4786 0.2763 0.2741 ( 796 PWs) bands (ev): -5.4719 -5.4717 -0.6115 -0.6038 3.7899 3.8210 4.1070 4.1126 7.4702 7.4876 9.5418 9.5496 9.8267 9.8271 12.9974 13.0322 k = 0.4750 0.2742 0.2858 ( 798 PWs) bands (ev): -5.4625 -5.4623 -0.6007 -0.5915 3.6940 3.7282 4.0795 4.0851 7.5610 7.5797 9.5108 9.5188 9.8818 9.8822 13.0525 13.0937 k = 0.4714 0.2722 0.2974 ( 800 PWs) bands (ev): -5.4517 -5.4514 -0.5882 -0.5776 3.5891 3.6258 4.0512 4.0566 7.6542 7.6734 9.4840 9.4917 9.9449 9.9452 13.1054 13.1532 k = 0.4679 0.2701 0.3091 ( 800 PWs) bands (ev): -5.4396 -5.4393 -0.5742 -0.5621 3.4773 3.5164 4.0216 4.0266 7.7454 7.7647 9.4650 9.4718 10.0156 10.0159 13.1513 13.2059 k = 0.4643 0.2681 0.3208 ( 799 PWs) bands (ev): -5.4262 -5.4259 -0.5587 -0.5449 3.3605 3.4017 3.9905 3.9952 7.8304 7.8488 9.4580 9.4633 10.0935 10.0938 13.1850 13.2462 k = 0.4607 0.2660 0.3324 ( 801 PWs) bands (ev): -5.4116 -5.4112 -0.5418 -0.5263 3.2402 3.2836 3.9579 3.9624 7.9043 7.9212 9.4667 9.4699 10.1785 10.1787 13.2008 13.2677 k = 0.4571 0.2639 0.3441 ( 800 PWs) bands (ev): -5.3958 -5.3953 -0.5235 -0.5063 3.1178 3.1631 3.9240 3.9282 7.9633 7.9779 9.4960 9.4962 10.2701 10.2704 13.1937 13.2649 k = 0.4536 0.2619 0.3558 ( 800 PWs) bands (ev): -5.3789 -5.3784 -0.5041 -0.4850 2.9942 3.0416 3.8889 3.8929 8.0041 8.0160 9.5447 9.5479 10.3682 10.3684 13.1607 13.2337 k = 0.4500 0.2598 0.3674 ( 798 PWs) bands (ev): -5.3610 -5.3604 -0.4836 -0.4625 2.8704 2.9199 3.8527 3.8565 8.0259 8.0348 9.6161 9.6230 10.4725 10.4727 13.1015 13.1739 k = 0.4464 0.2577 0.3791 ( 799 PWs) bands (ev): -5.3421 -5.3415 -0.4622 -0.4390 2.7473 2.7990 3.8157 3.8194 8.0297 8.0356 9.7091 9.7197 10.5825 10.5827 13.0183 13.0881 k = 0.4429 0.2557 0.3908 ( 799 PWs) bands (ev): -5.3223 -5.3216 -0.4401 -0.4146 2.6256 2.6795 3.7781 3.7816 8.0178 8.0211 9.8210 9.8352 10.6979 10.6981 12.9159 12.9818 k = 0.4393 0.2536 0.4024 ( 805 PWs) bands (ev): -5.3018 -5.3011 -0.4174 -0.3896 2.5060 2.5623 3.7401 3.7435 7.9933 7.9943 9.9485 9.9660 10.8183 10.8184 12.7993 12.8605 k = 0.4357 0.2516 0.4141 ( 801 PWs) bands (ev): -5.2806 -5.2798 -0.3945 -0.3641 2.3891 2.4480 3.7019 3.7051 7.9586 7.9594 10.0878 10.1084 10.9444 10.9445 12.6732 12.7295 k = 0.4321 0.2495 0.4257 ( 801 PWs) bands (ev): -5.2588 -5.2580 -0.3715 -0.3384 2.2758 2.3373 3.6636 3.6667 7.9162 7.9186 10.2350 10.2589 11.0744 11.0745 12.5418 12.5931 k = 0.4286 0.2474 0.4374 ( 797 PWs) bands (ev): -5.2366 -5.2357 -0.3488 -0.3128 2.1665 2.2308 3.6254 3.6285 7.8695 7.8731 10.3871 10.4144 11.2090 11.2091 12.4096 12.4556 k = 0.4250 0.2454 0.4491 ( 797 PWs) bands (ev): -5.2141 -5.2131 -0.3268 -0.2877 2.0621 2.1294 3.5876 3.5905 7.8198 7.8244 10.5393 10.5707 11.3470 11.3471 12.2808 12.3209 k = 0.4214 0.2433 0.4607 ( 797 PWs) bands (ev): -5.1915 -5.1904 -0.3058 -0.2635 1.9632 2.0335 3.5502 3.5531 7.7684 7.7739 10.6863 10.7228 11.4882 11.4884 12.1613 12.1946 k = 0.4179 0.2412 0.4724 ( 791 PWs) bands (ev): -5.1688 -5.1677 -0.2861 -0.2406 1.8707 1.9441 3.5134 3.5162 7.7166 7.7227 10.8194 10.8626 11.6324 11.6327 12.0603 12.0850 k = 0.4143 0.2392 0.4841 ( 793 PWs) bands (ev): -5.1463 -5.1452 -0.2684 -0.2196 1.7852 1.8618 3.4773 3.4801 7.6647 7.6714 10.9240 10.9758 11.7781 11.7789 11.9921 12.0062 k = 0.4107 0.2371 0.4957 ( 795 PWs) bands (ev): -5.1242 -5.1230 -0.2529 -0.2009 1.7075 1.7873 3.4421 3.4449 7.6134 7.6205 10.9817 11.0422 11.9196 11.9229 11.9811 11.9824 k = 0.4071 0.2351 0.5074 ( 795 PWs) bands (ev): -5.1027 -5.1014 -0.2402 -0.1850 1.6385 1.7213 3.4079 3.4107 7.5632 7.5708 10.9799 11.0457 12.0092 12.0095 12.0840 12.0865 k = 0.4036 0.2330 0.5191 ( 798 PWs) bands (ev): -5.0818 -5.0806 -0.2305 -0.1725 1.5789 1.6644 3.3748 3.3776 7.5143 7.5222 10.9250 10.9915 12.1107 12.1137 12.2324 12.2341 k = 0.4000 0.2309 0.5307 ( 798 PWs) bands (ev): -5.0620 -5.0606 -0.2242 -0.1638 1.5293 1.6172 3.3429 3.3456 7.4673 7.4755 10.8349 10.8997 12.2511 12.2544 12.3821 12.3836 k = 0.3964 0.2289 0.5424 ( 796 PWs) bands (ev): -5.0433 -5.0419 -0.2213 -0.1589 1.4903 1.5801 3.3123 3.3150 7.4224 7.4308 10.7247 10.7870 12.4143 12.4174 12.5307 12.5325 k = 0.3929 0.2268 0.5541 ( 798 PWs) bands (ev): -5.0260 -5.0246 -0.2217 -0.1581 1.4621 1.5531 3.2831 3.2858 7.3795 7.3883 10.6034 10.6635 12.5887 12.5916 12.6775 12.6800 k = 0.3893 0.2248 0.5657 ( 798 PWs) bands (ev): -5.0103 -5.0088 -0.2253 -0.1611 1.4448 1.5363 3.2552 3.2580 7.3391 7.3480 10.4765 10.5345 12.7621 12.7645 12.8258 12.8306 k = 0.3857 0.2227 0.5774 ( 802 PWs) bands (ev): -4.9965 -4.9950 -0.2316 -0.1674 1.4380 1.5295 3.2290 3.2317 7.3009 7.3100 10.3471 10.4034 12.9142 12.9151 12.9875 12.9979 k = 0.3821 0.2206 0.5890 ( 798 PWs) bands (ev): -4.9847 -4.9832 -0.2398 -0.1763 1.4414 1.5323 3.2042 3.2071 7.2656 7.2749 10.2171 10.2720 13.0396 13.0400 13.1593 13.1775 k = 0.3786 0.2186 0.6007 ( 798 PWs) bands (ev): -4.9753 -4.9738 -0.2493 -0.1870 1.4543 1.5439 3.1812 3.1840 7.2328 7.2422 10.0876 10.1412 13.1455 13.1457 13.3155 13.3459 k = 0.3750 0.2165 0.6124 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.6250-0.0722 0.4082 ( 798 PWs) bands (ev): -4.9684 -4.9669 -0.2592 -0.1985 1.4759 1.5639 3.1598 3.1627 7.2027 7.2123 9.9593 10.0119 13.2331 13.2331 13.4233 13.4611 k = 0.6188-0.0830 0.4082 ( 798 PWs) bands (ev): -4.9594 -4.9580 -0.2763 -0.2189 1.5246 1.6093 3.1247 3.1277 7.1531 7.1629 9.7374 9.7882 13.3701 13.3708 13.5514 13.5839 k = 0.6125-0.0938 0.4082 ( 794 PWs) bands (ev): -4.9520 -4.9506 -0.2936 -0.2396 1.5804 1.6617 3.0911 3.0942 7.1049 7.1150 9.5182 9.5675 13.5083 13.5099 13.6816 13.7090 k = 0.6062-0.1046 0.4082 ( 794 PWs) bands (ev): -4.9461 -4.9447 -0.3110 -0.2605 1.6429 1.7206 3.0591 3.0624 7.0579 7.0683 9.3017 9.3497 13.6473 13.6499 13.8134 13.8361 k = 0.6000-0.1155 0.4082 ( 794 PWs) bands (ev): -4.9414 -4.9400 -0.3283 -0.2814 1.7113 1.7854 3.0287 3.0321 7.0122 7.0227 9.0910 9.1377 13.7862 13.7900 13.9461 13.9645 k = 0.5938-0.1263 0.4082 ( 794 PWs) bands (ev): -4.9378 -4.9365 -0.3454 -0.3021 1.7849 1.8554 3.0001 3.0036 6.9675 6.9782 8.8862 8.9316 13.9249 13.9302 14.0791 14.0938 k = 0.5875-0.1371 0.4082 ( 794 PWs) bands (ev): -4.9352 -4.9340 -0.3622 -0.3224 1.8629 1.9298 2.9731 2.9769 6.9235 6.9344 8.6882 8.7324 14.0630 14.0700 14.2119 14.2235 k = 0.5813-0.1479 0.4082 ( 786 PWs) bands (ev): -4.9335 -4.9323 -0.3785 -0.3421 1.9445 2.0077 2.9480 2.9520 6.8801 6.8910 8.4983 8.5411 14.2002 14.2091 14.3443 14.3533 k = 0.5750-0.1588 0.4082 ( 786 PWs) bands (ev): -4.9324 -4.9313 -0.3941 -0.3611 2.0286 2.0883 2.9247 2.9289 6.8369 6.8478 8.3176 8.3589 14.3350 14.3461 14.4751 14.4823 k = 0.5687-0.1696 0.4082 ( 788 PWs) bands (ev): -4.9319 -4.9309 -0.4090 -0.3791 2.1142 2.1704 2.9033 2.9078 6.7936 6.8042 8.1474 8.1871 14.4670 14.4804 14.6039 14.6098 k = 0.5625-0.1804 0.4082 ( 778 PWs) bands (ev): -4.9319 -4.9310 -0.4229 -0.3961 2.2002 2.2528 2.8839 2.8888 6.7498 6.7600 7.9894 8.0271 14.5956 14.6115 14.7301 14.7353 k = 0.5563-0.1912 0.4082 ( 780 PWs) bands (ev): -4.9322 -4.9314 -0.4357 -0.4120 2.2852 2.3342 2.8665 2.8718 6.7050 6.7146 7.8448 7.8801 14.7194 14.7376 14.8525 14.8574 k = 0.5500-0.2021 0.4082 ( 786 PWs) bands (ev): -4.9328 -4.9320 -0.4474 -0.4266 2.3677 2.4131 2.8514 2.8572 6.6592 6.6678 7.7148 7.7472 14.8374 14.8576 14.9700 14.9751 k = 0.5437-0.2129 0.4082 ( 788 PWs) bands (ev): -4.9335 -4.9328 -0.4578 -0.4398 2.4461 2.4877 2.8388 2.8450 6.6125 6.6199 7.6015 7.6307 14.9483 14.9699 15.0814 15.0867 k = 0.5375-0.2237 0.4082 ( 788 PWs) bands (ev): -4.9343 -4.9337 -0.4668 -0.4515 2.5183 2.5559 2.8292 2.8358 6.5658 6.5718 7.5053 7.5307 15.0508 15.0728 15.1850 15.1905 k = 0.5312-0.2345 0.4082 ( 790 PWs) bands (ev): -4.9351 -4.9346 -0.4744 -0.4618 2.5821 2.6152 2.8232 2.8300 6.5203 6.5248 7.4263 7.4476 15.1429 15.1643 15.2788 15.2843 k = 0.5250-0.2454 0.4082 ( 790 PWs) bands (ev): -4.9358 -4.9354 -0.4805 -0.4704 2.6349 2.6627 2.8221 2.8283 6.4780 6.4811 7.3641 7.3811 15.2231 15.2425 15.3607 15.3658 k = 0.5188-0.2562 0.4082 ( 790 PWs) bands (ev): -4.9364 -4.9361 -0.4850 -0.4775 2.6747 2.6957 2.8267 2.8314 6.4414 6.4433 7.3178 7.3304 15.2891 15.3052 15.4281 15.4325 k = 0.5125-0.2670 0.4082 ( 790 PWs) bands (ev): -4.9368 -4.9366 -0.4879 -0.4829 2.7007 2.7142 2.8356 2.8380 6.4130 6.4141 7.2862 7.2946 15.3390 15.3506 15.4787 15.4819 k = 0.5062-0.2778 0.4082 ( 790 PWs) bands (ev): -4.9370 -4.9369 -0.4891 -0.4866 2.7153 2.7217 2.8440 2.8448 6.3950 6.3955 7.2686 7.2728 15.3711 15.3772 15.5104 15.5121 k = 0.5000-0.2887 0.4082 ( 790 PWs) bands (ev): -4.9371 -4.9371 -0.4887 -0.4887 2.7217 2.7217 2.8475 2.8475 6.3890 6.3890 7.2642 7.2642 15.3841 15.3841 15.5217 15.5217 Writing output data file AlAs.save init_run : 1.05s CPU 11.55s WALL ( 1 calls) electrons : 70.28s CPU 74.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.21s CPU 1.25s WALL ( 1 calls) Called by electrons: c_bands : 70.27s CPU 73.70s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.73s WALL ( 1 calls) v_h : 0.01s CPU 0.07s WALL ( 1 calls) v_xc : 0.02s CPU 0.30s WALL ( 1 calls) newd : 0.22s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.06s WALL ( 373 calls) cegterg : 45.50s CPU 46.09s WALL ( 457 calls) Called by sum_band: Called by *egterg: h_psi : 25.17s CPU 28.05s WALL ( 7435 calls) s_psi : 0.27s CPU 0.73s WALL ( 7435 calls) g_psi : 0.02s CPU 0.07s WALL ( 6605 calls) cdiaghg : 11.33s CPU 11.31s WALL ( 6978 calls) cegterg:over : 4.41s CPU 3.88s WALL ( 6605 calls) cegterg:upda : 0.16s CPU 0.28s WALL ( 6605 calls) cegterg:last : 0.03s CPU 0.23s WALL ( 1626 calls) Called by h_psi: h_psi:vloc : 21.90s CPU 25.06s WALL ( 7435 calls) h_psi:vnl : 3.26s CPU 2.96s WALL ( 7435 calls) add_vuspsi : 0.16s CPU 0.45s WALL ( 7435 calls) General routines calbec : 3.09s CPU 2.41s WALL ( 7435 calls) fft : 0.28s CPU 1.10s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 21.22s CPU 24.19s WALL ( 316916 calls) interpolate : 0.02s CPU 0.07s WALL ( 4 calls) davcio : 0.02s CPU 0.60s WALL ( 746 calls) Parallel routines fft_scatter : 15.61s CPU 17.94s WALL ( 316939 calls) PWSCF : 1m25.66s CPU 2m12.83s WALL This run was terminated on: 16:29:47 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=