Program PWSCF v.5.1.1 starts on 26Aug2015 at 2: 5: 3 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: ./AgI.save/ file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 20 6 424 424 67 Max 21 21 7 427 427 70 Sum 979 979 295 20395 20395 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.8846 a.u. unit-cell volume = 495.9130 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 182.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.884647 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /home/autes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 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= 317 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031546 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031546 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031546 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031546 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031546 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031546 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031546 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031546 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031546 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031546 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031546 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031546 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031546 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031546 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031546 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031546 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031546 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031546 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031546 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031546 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031546 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031546 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031546 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031546 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031546 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031546 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031546 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031546 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031546 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031546 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031546 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031546 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031546 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031546 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031546 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031546 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031546 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031546 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031546 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031546 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031546 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031546 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031546 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031546 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031546 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031546 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031546 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031546 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031546 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031546 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031546 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031546 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031546 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031546 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031546 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031546 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031546 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031546 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031546 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031546 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031546 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031546 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031546 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031546 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031546 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031546 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031546 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031546 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031546 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031546 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031546 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031546 k( 74) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031546 k( 75) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031546 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031546 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031546 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031546 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031546 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031546 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031546 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031546 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031546 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031546 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031546 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031546 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031546 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031546 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031546 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031546 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031546 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031546 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031546 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031546 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031546 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031546 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031546 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031546 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031546 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031546 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031546 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031546 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031546 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031546 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031546 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031546 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031546 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031546 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031546 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031546 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031546 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031546 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031546 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031546 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031546 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031546 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031546 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031546 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031546 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031546 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031546 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031546 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031546 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031546 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031546 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031546 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031546 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031546 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031546 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031546 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031546 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031546 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031546 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031546 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031546 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031546 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031546 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031546 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031546 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031546 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031546 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031546 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 146) = ( 0.0121951 0.0070409 0.0049786), wk = 0.0031546 k( 147) = ( 0.0243902 0.0140817 0.0099573), wk = 0.0031546 k( 148) = ( 0.0365854 0.0211226 0.0149359), wk = 0.0031546 k( 149) = ( 0.0487805 0.0281634 0.0199146), wk = 0.0031546 k( 150) = ( 0.0609756 0.0352043 0.0248932), wk = 0.0031546 k( 151) = ( 0.0731707 0.0422451 0.0298718), wk = 0.0031546 k( 152) = ( 0.0853658 0.0492860 0.0348505), wk = 0.0031546 k( 153) = ( 0.0975610 0.0563269 0.0398291), wk = 0.0031546 k( 154) = ( 0.1097561 0.0633677 0.0448077), wk = 0.0031546 k( 155) = ( 0.1219512 0.0704086 0.0497864), wk = 0.0031546 k( 156) = ( 0.1341463 0.0774494 0.0547650), wk = 0.0031546 k( 157) = ( 0.1463415 0.0844903 0.0597437), wk = 0.0031546 k( 158) = ( 0.1585366 0.0915311 0.0647223), wk = 0.0031546 k( 159) = ( 0.1707317 0.0985720 0.0697009), wk = 0.0031546 k( 160) = ( 0.1829268 0.1056129 0.0746796), wk = 0.0031546 k( 161) = ( 0.1951219 0.1126537 0.0796582), wk = 0.0031546 k( 162) = ( 0.2073171 0.1196946 0.0846368), wk = 0.0031546 k( 163) = ( 0.2195122 0.1267354 0.0896155), wk = 0.0031546 k( 164) = ( 0.2317073 0.1337763 0.0945941), wk = 0.0031546 k( 165) = ( 0.2439024 0.1408171 0.0995728), wk = 0.0031546 k( 166) = ( 0.2560976 0.1478580 0.1045514), wk = 0.0031546 k( 167) = ( 0.2682927 0.1548989 0.1095300), wk = 0.0031546 k( 168) = ( 0.2804878 0.1619397 0.1145087), wk = 0.0031546 k( 169) = ( 0.2926829 0.1689806 0.1194873), wk = 0.0031546 k( 170) = ( 0.3048781 0.1760214 0.1244659), wk = 0.0031546 k( 171) = ( 0.3170732 0.1830623 0.1294446), wk = 0.0031546 k( 172) = ( 0.3292683 0.1901031 0.1344232), wk = 0.0031546 k( 173) = ( 0.3414634 0.1971440 0.1394019), wk = 0.0031546 k( 174) = ( 0.3536585 0.2041849 0.1443805), wk = 0.0031546 k( 175) = ( 0.3658537 0.2112257 0.1493591), wk = 0.0031546 k( 176) = ( 0.3780488 0.2182666 0.1543378), wk = 0.0031546 k( 177) = ( 0.3902439 0.2253074 0.1593164), wk = 0.0031546 k( 178) = ( 0.4024390 0.2323483 0.1642950), wk = 0.0031546 k( 179) = ( 0.4146341 0.2393891 0.1692737), wk = 0.0031546 k( 180) = ( 0.4268293 0.2464300 0.1742523), wk = 0.0031546 k( 181) = ( 0.4390244 0.2534708 0.1792310), wk = 0.0031546 k( 182) = ( 0.4512195 0.2605117 0.1842096), wk = 0.0031546 k( 183) = ( 0.4634146 0.2675526 0.1891882), wk = 0.0031546 k( 184) = ( 0.4756098 0.2745934 0.1941669), wk = 0.0031546 k( 185) = ( 0.4878049 0.2816343 0.1991455), wk = 0.0031546 k( 186) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031546 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031546 k( 188) = ( 0.5043103 0.2762322 0.2111629), wk = 0.0031546 k( 189) = ( 0.5086207 0.2637893 0.2182017), wk = 0.0031546 k( 190) = ( 0.5129310 0.2513465 0.2252404), wk = 0.0031546 k( 191) = ( 0.5172414 0.2389036 0.2322792), wk = 0.0031546 k( 192) = ( 0.5215517 0.2264607 0.2393180), wk = 0.0031546 k( 193) = ( 0.5258621 0.2140178 0.2463567), wk = 0.0031546 k( 194) = ( 0.5301724 0.2015749 0.2533955), wk = 0.0031546 k( 195) = ( 0.5344828 0.1891320 0.2604343), wk = 0.0031546 k( 196) = ( 0.5387931 0.1766891 0.2674730), wk = 0.0031546 k( 197) = ( 0.5431035 0.1642462 0.2745118), wk = 0.0031546 k( 198) = ( 0.5474138 0.1518033 0.2815505), wk = 0.0031546 k( 199) = ( 0.5517241 0.1393604 0.2885893), wk = 0.0031546 k( 200) = ( 0.5560345 0.1269175 0.2956281), wk = 0.0031546 k( 201) = ( 0.5603448 0.1144746 0.3026668), wk = 0.0031546 k( 202) = ( 0.5646552 0.1020317 0.3097056), wk = 0.0031546 k( 203) = ( 0.5689655 0.0895888 0.3167444), wk = 0.0031546 k( 204) = ( 0.5732759 0.0771459 0.3237831), wk = 0.0031546 k( 205) = ( 0.5775862 0.0647030 0.3308219), wk = 0.0031546 k( 206) = ( 0.5818965 0.0522602 0.3378607), wk = 0.0031546 k( 207) = ( 0.5862069 0.0398173 0.3448994), wk = 0.0031546 k( 208) = ( 0.5905172 0.0273744 0.3519382), wk = 0.0031546 k( 209) = ( 0.5948276 0.0149315 0.3589769), wk = 0.0031546 k( 210) = ( 0.5991379 0.0024886 0.3660157), wk = 0.0031546 k( 211) = ( 0.6034483 -0.0099543 0.3730545), wk = 0.0031546 k( 212) = ( 0.6077586 -0.0223972 0.3800932), wk = 0.0031546 k( 213) = ( 0.6120690 -0.0348401 0.3871320), wk = 0.0031546 k( 214) = ( 0.6163793 -0.0472830 0.3941708), wk = 0.0031546 k( 215) = ( 0.6206897 -0.0597259 0.4012095), wk = 0.0031546 k( 216) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031546 k( 217) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031546 k( 218) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031546 k( 219) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031546 k( 220) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031546 k( 221) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031546 k( 222) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031546 k( 223) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031546 k( 224) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031546 k( 225) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031546 k( 226) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031546 k( 227) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031546 k( 228) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031546 k( 229) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031546 k( 230) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031546 k( 231) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031546 k( 232) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031546 k( 233) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031546 k( 234) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031546 k( 235) = ( 0.5000000 0.0000000 0.6123724), wk = 0.0031546 k( 236) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031546 k( 237) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031546 k( 238) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031546 k( 239) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031546 k( 240) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031546 k( 241) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031546 k( 242) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031546 k( 243) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031546 k( 244) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031546 k( 245) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031546 k( 246) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031546 k( 247) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031546 k( 248) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031546 k( 249) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031546 k( 250) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031546 k( 251) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031546 k( 252) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031546 k( 253) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031546 k( 254) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031546 k( 255) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031546 k( 256) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031546 k( 257) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031546 k( 258) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031546 k( 259) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031546 k( 260) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031546 k( 261) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031546 k( 262) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031546 k( 263) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031546 k( 264) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031546 k( 265) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031546 k( 266) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031546 k( 267) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031546 k( 268) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031546 k( 269) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031546 k( 270) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031546 k( 271) = ( 0.4956897 0.2861866 0.2182017), wk = 0.0031546 k( 272) = ( 0.4913793 0.2836980 0.2322792), wk = 0.0031546 k( 273) = ( 0.4870690 0.2812094 0.2463567), wk = 0.0031546 k( 274) = ( 0.4827586 0.2787208 0.2604343), wk = 0.0031546 k( 275) = ( 0.4784483 0.2762322 0.2745118), wk = 0.0031546 k( 276) = ( 0.4741379 0.2737437 0.2885893), wk = 0.0031546 k( 277) = ( 0.4698276 0.2712551 0.3026668), wk = 0.0031546 k( 278) = ( 0.4655172 0.2687665 0.3167444), wk = 0.0031546 k( 279) = ( 0.4612069 0.2662779 0.3308219), wk = 0.0031546 k( 280) = ( 0.4568966 0.2637893 0.3448994), wk = 0.0031546 k( 281) = ( 0.4525862 0.2613008 0.3589769), wk = 0.0031546 k( 282) = ( 0.4482759 0.2588122 0.3730545), wk = 0.0031546 k( 283) = ( 0.4439655 0.2563236 0.3871320), wk = 0.0031546 k( 284) = ( 0.4396552 0.2538350 0.4012095), wk = 0.0031546 k( 285) = ( 0.4353448 0.2513465 0.4152870), wk = 0.0031546 k( 286) = ( 0.4310345 0.2488579 0.4293646), wk = 0.0031546 k( 287) = ( 0.4267241 0.2463693 0.4434421), wk = 0.0031546 k( 288) = ( 0.4224138 0.2438807 0.4575196), wk = 0.0031546 k( 289) = ( 0.4181034 0.2413921 0.4715972), wk = 0.0031546 k( 290) = ( 0.4137931 0.2389036 0.4856747), wk = 0.0031546 k( 291) = ( 0.4094828 0.2364150 0.4997522), wk = 0.0031546 k( 292) = ( 0.4051724 0.2339264 0.5138297), wk = 0.0031546 k( 293) = ( 0.4008621 0.2314378 0.5279073), wk = 0.0031546 k( 294) = ( 0.3965517 0.2289492 0.5419848), wk = 0.0031546 k( 295) = ( 0.3922414 0.2264607 0.5560623), wk = 0.0031546 k( 296) = ( 0.3879310 0.2239721 0.5701399), wk = 0.0031546 k( 297) = ( 0.3836207 0.2214835 0.5842174), wk = 0.0031546 k( 298) = ( 0.3793103 0.2189949 0.5982949), wk = 0.0031546 k( 299) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031546 k( 300) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031546 k( 301) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031546 k( 302) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031546 k( 303) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031546 k( 304) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031546 k( 305) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031546 k( 306) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031546 k( 307) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031546 k( 308) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031546 k( 309) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031546 k( 310) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031546 k( 311) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031546 k( 312) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031546 k( 313) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031546 k( 314) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031546 k( 315) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031546 k( 316) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031546 k( 317) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031546 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 2) = ( 0.0104167 0.0000000 0.0104167), wk = 0.0031546 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031546 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031546 k( 5) = ( 0.0416667 0.0000000 0.0416667), wk = 0.0031546 k( 6) = ( 0.0520833 -0.0000000 0.0520833), wk = 0.0031546 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031546 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031546 k( 9) = ( 0.0833333 0.0000000 0.0833333), wk = 0.0031546 k( 10) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0031546 k( 11) = ( 0.1041667 -0.0000000 0.1041667), wk = 0.0031546 k( 12) = ( 0.1145833 0.0000000 0.1145833), wk = 0.0031546 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031546 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031546 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031546 k( 16) = ( 0.1562500 0.0000000 0.1562500), wk = 0.0031546 k( 17) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0031546 k( 18) = ( 0.1770833 0.0000000 0.1770833), wk = 0.0031546 k( 19) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0031546 k( 20) = ( 0.1979167 -0.0000000 0.1979167), wk = 0.0031546 k( 21) = ( 0.2083333 -0.0000000 0.2083333), wk = 0.0031546 k( 22) = ( 0.2187500 -0.0000000 0.2187500), wk = 0.0031546 k( 23) = ( 0.2291667 -0.0000000 0.2291667), wk = 0.0031546 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031546 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031546 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031546 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031546 k( 28) = ( 0.2812500 0.0000000 0.2812500), wk = 0.0031546 k( 29) = ( 0.2916667 0.0000000 0.2916667), wk = 0.0031546 k( 30) = ( 0.3020833 0.0000000 0.3020833), wk = 0.0031546 k( 31) = ( 0.3125000 0.0000000 0.3125000), wk = 0.0031546 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031546 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031546 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031546 k( 35) = ( 0.3541667 0.0000000 0.3541667), wk = 0.0031546 k( 36) = ( 0.3645833 0.0000000 0.3645833), wk = 0.0031546 k( 37) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0031546 k( 38) = ( 0.3854167 -0.0000000 0.3854167), wk = 0.0031546 k( 39) = ( 0.3958333 -0.0000000 0.3958333), wk = 0.0031546 k( 40) = ( 0.4062500 -0.0000000 0.4062500), wk = 0.0031546 k( 41) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0031546 k( 42) = ( 0.4270833 -0.0000000 0.4270833), wk = 0.0031546 k( 43) = ( 0.4375000 -0.0000000 0.4375000), wk = 0.0031546 k( 44) = ( 0.4479167 0.0000000 0.4479167), wk = 0.0031546 k( 45) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0031546 k( 46) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0031546 k( 47) = ( 0.4791667 0.0000000 0.4791667), wk = 0.0031546 k( 48) = ( 0.4895833 0.0000000 0.4895833), wk = 0.0031546 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031546 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031546 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031546 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031546 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031546 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031546 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031546 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031546 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031546 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031546 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031546 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031546 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031546 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031546 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031546 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031546 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031546 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031546 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031546 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031546 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031546 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031546 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031546 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031546 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031546 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031546 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031546 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031546 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031546 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031546 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031546 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031546 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031546 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031546 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031546 k( 86) = ( 0.4191177 0.3308823 0.7500000), wk = 0.0031546 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031546 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031546 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031546 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031546 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031546 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031546 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031546 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031546 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031546 k( 96) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0031546 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031546 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031546 k( 99) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0031546 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031546 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031546 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031546 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031546 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031546 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031546 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031546 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031546 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031546 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031546 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031546 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031546 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031546 k( 113) = ( 0.2279412 0.2279412 0.4558823), wk = 0.0031546 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031546 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031546 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031546 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031546 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031546 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031546 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031546 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031546 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031546 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031546 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031546 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031546 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031546 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031546 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031546 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031546 k( 130) = ( 0.1029412 0.1029412 0.2058823), wk = 0.0031546 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031546 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031546 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031546 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031546 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031546 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031546 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031546 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031546 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031546 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031546 k( 141) = ( 0.0220588 0.0220588 0.0441176), wk = 0.0031546 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031546 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031546 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031546 k( 146) = ( 0.0121951 0.0121951 0.0121951), wk = 0.0031546 k( 147) = ( 0.0243902 0.0243902 0.0243902), wk = 0.0031546 k( 148) = ( 0.0365854 0.0365854 0.0365854), wk = 0.0031546 k( 149) = ( 0.0487805 0.0487805 0.0487805), wk = 0.0031546 k( 150) = ( 0.0609756 0.0609756 0.0609756), wk = 0.0031546 k( 151) = ( 0.0731707 0.0731707 0.0731707), wk = 0.0031546 k( 152) = ( 0.0853658 0.0853658 0.0853658), wk = 0.0031546 k( 153) = ( 0.0975610 0.0975610 0.0975610), wk = 0.0031546 k( 154) = ( 0.1097561 0.1097561 0.1097561), wk = 0.0031546 k( 155) = ( 0.1219512 0.1219512 0.1219512), wk = 0.0031546 k( 156) = ( 0.1341463 0.1341463 0.1341463), wk = 0.0031546 k( 157) = ( 0.1463415 0.1463415 0.1463415), wk = 0.0031546 k( 158) = ( 0.1585366 0.1585366 0.1585366), wk = 0.0031546 k( 159) = ( 0.1707317 0.1707317 0.1707317), wk = 0.0031546 k( 160) = ( 0.1829268 0.1829268 0.1829268), wk = 0.0031546 k( 161) = ( 0.1951219 0.1951219 0.1951219), wk = 0.0031546 k( 162) = ( 0.2073171 0.2073171 0.2073171), wk = 0.0031546 k( 163) = ( 0.2195122 0.2195122 0.2195122), wk = 0.0031546 k( 164) = ( 0.2317073 0.2317073 0.2317073), wk = 0.0031546 k( 165) = ( 0.2439024 0.2439024 0.2439024), wk = 0.0031546 k( 166) = ( 0.2560976 0.2560976 0.2560976), wk = 0.0031546 k( 167) = ( 0.2682927 0.2682927 0.2682927), wk = 0.0031546 k( 168) = ( 0.2804878 0.2804878 0.2804878), wk = 0.0031546 k( 169) = ( 0.2926829 0.2926829 0.2926829), wk = 0.0031546 k( 170) = ( 0.3048781 0.3048781 0.3048781), wk = 0.0031546 k( 171) = ( 0.3170732 0.3170732 0.3170732), wk = 0.0031546 k( 172) = ( 0.3292683 0.3292683 0.3292683), wk = 0.0031546 k( 173) = ( 0.3414634 0.3414634 0.3414634), wk = 0.0031546 k( 174) = ( 0.3536585 0.3536585 0.3536585), wk = 0.0031546 k( 175) = ( 0.3658537 0.3658537 0.3658537), wk = 0.0031546 k( 176) = ( 0.3780488 0.3780488 0.3780488), wk = 0.0031546 k( 177) = ( 0.3902439 0.3902439 0.3902439), wk = 0.0031546 k( 178) = ( 0.4024390 0.4024390 0.4024390), wk = 0.0031546 k( 179) = ( 0.4146341 0.4146341 0.4146341), wk = 0.0031546 k( 180) = ( 0.4268293 0.4268293 0.4268293), wk = 0.0031546 k( 181) = ( 0.4390244 0.4390244 0.4390244), wk = 0.0031546 k( 182) = ( 0.4512195 0.4512195 0.4512195), wk = 0.0031546 k( 183) = ( 0.4634146 0.4634146 0.4634146), wk = 0.0031546 k( 184) = ( 0.4756098 0.4756098 0.4756098), wk = 0.0031546 k( 185) = ( 0.4878049 0.4878049 0.4878049), wk = 0.0031546 k( 186) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 188) = ( 0.5043103 0.4913793 0.5043103), wk = 0.0031546 k( 189) = ( 0.5086207 0.4827586 0.5086207), wk = 0.0031546 k( 190) = ( 0.5129310 0.4741379 0.5129310), wk = 0.0031546 k( 191) = ( 0.5172414 0.4655172 0.5172414), wk = 0.0031546 k( 192) = ( 0.5215517 0.4568966 0.5215517), wk = 0.0031546 k( 193) = ( 0.5258621 0.4482759 0.5258621), wk = 0.0031546 k( 194) = ( 0.5301724 0.4396552 0.5301724), wk = 0.0031546 k( 195) = ( 0.5344828 0.4310345 0.5344828), wk = 0.0031546 k( 196) = ( 0.5387931 0.4224138 0.5387931), wk = 0.0031546 k( 197) = ( 0.5431035 0.4137931 0.5431035), wk = 0.0031546 k( 198) = ( 0.5474138 0.4051724 0.5474138), wk = 0.0031546 k( 199) = ( 0.5517241 0.3965517 0.5517241), wk = 0.0031546 k( 200) = ( 0.5560345 0.3879310 0.5560345), wk = 0.0031546 k( 201) = ( 0.5603448 0.3793103 0.5603448), wk = 0.0031546 k( 202) = ( 0.5646552 0.3706897 0.5646552), wk = 0.0031546 k( 203) = ( 0.5689655 0.3620690 0.5689655), wk = 0.0031546 k( 204) = ( 0.5732759 0.3534483 0.5732759), wk = 0.0031546 k( 205) = ( 0.5775862 0.3448276 0.5775862), wk = 0.0031546 k( 206) = ( 0.5818965 0.3362069 0.5818965), wk = 0.0031546 k( 207) = ( 0.5862069 0.3275862 0.5862069), wk = 0.0031546 k( 208) = ( 0.5905172 0.3189655 0.5905172), wk = 0.0031546 k( 209) = ( 0.5948276 0.3103448 0.5948276), wk = 0.0031546 k( 210) = ( 0.5991379 0.3017241 0.5991379), wk = 0.0031546 k( 211) = ( 0.6034483 0.2931034 0.6034483), wk = 0.0031546 k( 212) = ( 0.6077586 0.2844828 0.6077586), wk = 0.0031546 k( 213) = ( 0.6120690 0.2758621 0.6120690), wk = 0.0031546 k( 214) = ( 0.6163793 0.2672414 0.6163793), wk = 0.0031546 k( 215) = ( 0.6206897 0.2586207 0.6206897), wk = 0.0031546 k( 216) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031546 k( 217) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031546 k( 218) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031546 k( 219) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031546 k( 220) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031546 k( 221) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031546 k( 222) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031546 k( 223) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031546 k( 224) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031546 k( 225) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031546 k( 226) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031546 k( 227) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031546 k( 228) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031546 k( 229) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031546 k( 230) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031546 k( 231) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031546 k( 232) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031546 k( 233) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031546 k( 234) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031546 k( 235) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031546 k( 236) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031546 k( 237) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031546 k( 238) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031546 k( 239) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031546 k( 240) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031546 k( 241) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031546 k( 242) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031546 k( 243) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031546 k( 244) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031546 k( 245) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031546 k( 246) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031546 k( 247) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031546 k( 248) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031546 k( 249) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031546 k( 250) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031546 k( 251) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031546 k( 252) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031546 k( 253) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031546 k( 254) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031546 k( 255) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031546 k( 256) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031546 k( 257) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031546 k( 258) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031546 k( 259) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031546 k( 260) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031546 k( 261) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031546 k( 262) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031546 k( 263) = ( 0.5000000 0.4558823 0.5441177), wk = 0.0031546 k( 264) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031546 k( 265) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031546 k( 266) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031546 k( 267) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031546 k( 268) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031546 k( 269) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031546 k( 271) = ( 0.4956897 0.4956897 0.5086207), wk = 0.0031546 k( 272) = ( 0.4913793 0.4913793 0.5172414), wk = 0.0031546 k( 273) = ( 0.4870690 0.4870690 0.5258621), wk = 0.0031546 k( 274) = ( 0.4827586 0.4827586 0.5344828), wk = 0.0031546 k( 275) = ( 0.4784483 0.4784483 0.5431035), wk = 0.0031546 k( 276) = ( 0.4741379 0.4741379 0.5517241), wk = 0.0031546 k( 277) = ( 0.4698276 0.4698276 0.5603448), wk = 0.0031546 k( 278) = ( 0.4655172 0.4655172 0.5689655), wk = 0.0031546 k( 279) = ( 0.4612069 0.4612069 0.5775862), wk = 0.0031546 k( 280) = ( 0.4568966 0.4568966 0.5862069), wk = 0.0031546 k( 281) = ( 0.4525862 0.4525862 0.5948276), wk = 0.0031546 k( 282) = ( 0.4482759 0.4482759 0.6034483), wk = 0.0031546 k( 283) = ( 0.4439655 0.4439655 0.6120690), wk = 0.0031546 k( 284) = ( 0.4396552 0.4396552 0.6206897), wk = 0.0031546 k( 285) = ( 0.4353448 0.4353448 0.6293103), wk = 0.0031546 k( 286) = ( 0.4310345 0.4310345 0.6379310), wk = 0.0031546 k( 287) = ( 0.4267241 0.4267241 0.6465517), wk = 0.0031546 k( 288) = ( 0.4224138 0.4224138 0.6551724), wk = 0.0031546 k( 289) = ( 0.4181034 0.4181034 0.6637931), wk = 0.0031546 k( 290) = ( 0.4137931 0.4137931 0.6724138), wk = 0.0031546 k( 291) = ( 0.4094828 0.4094828 0.6810345), wk = 0.0031546 k( 292) = ( 0.4051724 0.4051724 0.6896552), wk = 0.0031546 k( 293) = ( 0.4008621 0.4008621 0.6982759), wk = 0.0031546 k( 294) = ( 0.3965517 0.3965517 0.7068965), wk = 0.0031546 k( 295) = ( 0.3922414 0.3922414 0.7155172), wk = 0.0031546 k( 296) = ( 0.3879310 0.3879310 0.7241379), wk = 0.0031546 k( 297) = ( 0.3836207 0.3836207 0.7327586), wk = 0.0031546 k( 298) = ( 0.3793103 0.3793103 0.7413793), wk = 0.0031546 k( 299) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031546 k( 300) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031546 k( 301) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031546 k( 302) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031546 k( 303) = ( 0.6029412 0.2058824 0.6029412), wk = 0.0031546 k( 304) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031546 k( 305) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031546 k( 306) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031546 k( 307) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031546 k( 308) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031546 k( 309) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031546 k( 310) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031546 k( 311) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031546 k( 312) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031546 k( 313) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031546 k( 314) = ( 0.5220588 0.0441176 0.5220588), wk = 0.0031546 k( 315) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031546 k( 316) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031546 k( 317) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031546 Dense grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 114, 26) NL pseudopotentials 0.06 Mb ( 57, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 426) G-vector shells 0.00 Mb ( 177) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 114, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) The potential is recalculated from file : ./AgI.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 41.1 secs Computing kpt #: 2 total cpu time spent up to now is 41.4 secs Computing kpt #: 3 total cpu time spent up to now is 42.0 secs Computing kpt #: 4 total cpu time spent up to now is 42.3 secs Computing kpt #: 5 total cpu time spent up to now is 42.6 secs Computing kpt #: 6 total cpu time spent up to now is 42.9 secs Computing kpt #: 7 total cpu time spent up to now is 43.2 secs Computing kpt #: 8 total cpu time spent up to now is 43.5 secs Computing kpt #: 9 total cpu time spent up to now is 43.8 secs Computing kpt #: 10 total cpu time spent up to now is 44.1 secs Computing kpt #: 11 total cpu time spent up to now is 44.4 secs Computing kpt #: 12 total cpu time spent up to now is 44.7 secs Computing kpt #: 13 total cpu time spent up to now is 45.0 secs Computing kpt #: 14 total cpu time spent up to now is 45.3 secs Computing kpt #: 15 total cpu time spent up to now is 45.7 secs Computing kpt #: 16 total cpu time spent up to now is 46.0 secs Computing kpt #: 17 total cpu time spent up to now is 46.3 secs Computing kpt #: 18 total cpu time spent up to now is 46.6 secs Computing kpt #: 19 total cpu time spent up to now is 47.0 secs Computing kpt #: 20 total cpu time spent up to now is 47.3 secs Computing kpt #: 21 total cpu time spent up to now is 47.6 secs Computing kpt #: 22 total cpu time spent up to now is 48.0 secs Computing kpt #: 23 total cpu time spent up to now is 48.3 secs Computing kpt #: 24 total cpu time spent up to now is 48.7 secs Computing kpt #: 25 total cpu time spent up to now is 49.1 secs Computing kpt #: 26 total cpu time spent up to now is 49.7 secs Computing kpt #: 27 total cpu time spent up to now is 50.1 secs Computing kpt #: 28 total cpu time spent up to now is 50.5 secs Computing kpt #: 29 total cpu time spent up to now is 51.0 secs Computing kpt #: 30 total cpu time spent up to now is 51.4 secs Computing kpt #: 31 total cpu time spent up to now is 51.9 secs Computing kpt #: 32 total cpu time spent up to now is 52.3 secs Computing kpt #: 33 total cpu time spent up to now is 52.8 secs Computing kpt #: 34 total cpu time spent up to now is 53.2 secs Computing kpt #: 35 total cpu time spent up to now is 53.7 secs Computing kpt #: 36 total cpu time spent up to now is 54.2 secs Computing kpt #: 37 total cpu time spent up to now is 54.6 secs Computing kpt #: 38 total cpu time spent up to now is 55.1 secs Computing kpt #: 39 total cpu time spent up to now is 55.6 secs Computing kpt #: 40 total cpu time spent up to now is 56.1 secs Computing kpt #: 41 total cpu time spent up to now is 56.6 secs Computing kpt #: 42 total cpu time spent up to now is 57.1 secs Computing kpt #: 43 total cpu time spent up to now is 57.6 secs Computing kpt #: 44 total cpu time spent up to now is 58.1 secs Computing kpt #: 45 total cpu time spent up to now is 58.6 secs Computing kpt #: 46 total cpu time spent up to now is 59.2 secs Computing kpt #: 47 total cpu time spent up to now is 59.7 secs Computing kpt #: 48 total cpu time spent up to now is 60.5 secs Computing kpt #: 49 total cpu time spent up to now is 61.1 secs Computing kpt #: 50 total cpu time spent up to now is 61.9 secs Computing kpt #: 51 total cpu time spent up to now is 62.6 secs Computing kpt #: 52 total cpu time spent up to now is 63.2 secs Computing kpt #: 53 total cpu time spent up to now is 63.7 secs Computing kpt #: 54 total cpu time spent up to now is 64.3 secs Computing kpt #: 55 total cpu time spent up to now is 64.8 secs Computing kpt #: 56 total cpu time spent up to now is 65.3 secs Computing kpt #: 57 total cpu time spent up to now is 65.7 secs Computing kpt #: 58 total cpu time spent up to now is 66.5 secs Computing kpt #: 59 total cpu time spent up to now is 67.5 secs Computing kpt #: 60 total cpu time spent up to now is 68.1 secs Computing kpt #: 61 total cpu time spent up to now is 68.4 secs Computing kpt #: 62 total cpu time spent up to now is 69.2 secs Computing kpt #: 63 total cpu time spent up to now is 69.5 secs Computing kpt #: 64 total cpu time spent up to now is 69.9 secs Computing kpt #: 65 total cpu time spent up to now is 70.6 secs Computing kpt #: 66 total cpu time spent up to now is 71.7 secs Computing kpt #: 67 total cpu time spent up to now is 72.0 secs Computing kpt #: 68 total cpu time spent up to now is 72.4 secs Computing kpt #: 69 total cpu time spent up to now is 73.0 secs Computing kpt #: 70 total cpu time spent up to now is 73.4 secs Computing kpt #: 71 total cpu time spent up to now is 73.8 secs Computing kpt #: 72 total cpu time spent up to now is 74.3 secs Computing kpt #: 73 total cpu time spent up to now is 74.6 secs Computing kpt #: 74 total cpu time spent up to now is 74.9 secs Computing kpt #: 75 total cpu time spent up to now is 75.2 secs Computing kpt #: 76 total cpu time spent up to now is 75.5 secs Computing kpt #: 77 total cpu time spent up to now is 75.9 secs Computing kpt #: 78 total cpu time spent up to now is 76.2 secs Computing kpt #: 79 total cpu time spent up to now is 76.5 secs Computing kpt #: 80 total cpu time spent up to now is 76.8 secs Computing kpt #: 81 total cpu time spent up to now is 77.2 secs Computing kpt #: 82 total cpu time spent up to now is 77.7 secs Computing kpt #: 83 total cpu time spent up to now is 78.4 secs Computing kpt #: 84 total cpu time spent up to now is 79.4 secs Computing kpt #: 85 total cpu time spent up to now is 81.0 secs Computing kpt #: 86 total cpu time spent up to now is 82.1 secs Computing kpt #: 87 total cpu time spent up to now is 82.8 secs Computing kpt #: 88 total cpu time spent up to now is 83.2 secs Computing kpt #: 89 total cpu time spent up to now is 84.2 secs Computing kpt #: 90 total cpu time spent up to now is 84.6 secs Computing kpt #: 91 total cpu time spent up to now is 85.3 secs Computing kpt #: 92 total cpu time spent up to now is 86.2 secs Computing kpt #: 93 total cpu time spent up to now is 87.0 secs Computing kpt #: 94 total cpu time spent up to now is 88.0 secs Computing kpt #: 95 total cpu time spent up to now is 88.7 secs Computing kpt #: 96 total cpu time spent up to now is 89.6 secs Computing kpt #: 97 total cpu time spent up to now is 90.0 secs Computing kpt #: 98 total cpu time spent up to now is 90.4 secs Computing kpt #: 99 total cpu time spent up to now is 90.7 secs Computing kpt #: 100 total cpu time spent up to now is 91.1 secs Computing kpt #: 101 total cpu time spent up to now is 91.4 secs Computing kpt #: 102 total cpu time spent up to now is 91.7 secs Computing kpt #: 103 total cpu time spent up to now is 92.1 secs Computing kpt #: 104 total cpu time spent up to now is 92.4 secs Computing kpt #: 105 total cpu time spent up to now is 93.3 secs Computing kpt #: 106 total cpu time spent up to now is 93.7 secs Computing kpt #: 107 total cpu time spent up to now is 94.3 secs Computing kpt #: 108 total cpu time spent up to now is 94.8 secs Computing kpt #: 109 total cpu time spent up to now is 95.3 secs Computing kpt #: 110 total cpu time spent up to now is 95.6 secs Computing kpt #: 111 total cpu time spent up to now is 96.0 secs Computing kpt #: 112 total cpu time spent up to now is 96.5 secs Computing kpt #: 113 total cpu time spent up to now is 97.2 secs Computing kpt #: 114 total cpu time spent up to now is 98.0 secs Computing kpt #: 115 total cpu time spent up to now is 98.4 secs Computing kpt #: 116 total cpu time spent up to now is 98.8 secs Computing kpt #: 117 total cpu time spent up to now is 99.1 secs Computing kpt #: 118 total cpu time spent up to now is 99.7 secs Computing kpt #: 119 total cpu time spent up to now is 100.0 secs Computing kpt #: 120 total cpu time spent up to now is 100.5 secs Computing kpt #: 121 total cpu time spent up to now is 100.8 secs Computing kpt #: 122 total cpu time spent up to now is 101.1 secs Computing kpt #: 123 total cpu time spent up to now is 101.6 secs Computing kpt #: 124 total cpu time spent up to now is 102.0 secs Computing kpt #: 125 total cpu time spent up to now is 102.6 secs Computing kpt #: 126 total cpu time spent up to now is 103.0 secs Computing kpt #: 127 total cpu time spent up to now is 103.6 secs Computing kpt #: 128 total cpu time spent up to now is 104.3 secs Computing kpt #: 129 total cpu time spent up to now is 104.7 secs Computing kpt #: 130 total cpu time spent up to now is 105.2 secs Computing kpt #: 131 total cpu time spent up to now is 105.7 secs Computing kpt #: 132 total cpu time spent up to now is 106.1 secs Computing kpt #: 133 total cpu time spent up to now is 106.4 secs Computing kpt #: 134 total cpu time spent up to now is 106.8 secs Computing kpt #: 135 total cpu time spent up to now is 107.1 secs Computing kpt #: 136 total cpu time spent up to now is 107.4 secs Computing kpt #: 137 total cpu time spent up to now is 107.7 secs Computing kpt #: 138 total cpu time spent up to now is 108.0 secs Computing kpt #: 139 total cpu time spent up to now is 108.3 secs Computing kpt #: 140 total cpu time spent up to now is 108.6 secs Computing kpt #: 141 total cpu time spent up to now is 108.9 secs Computing kpt #: 142 total cpu time spent up to now is 109.3 secs Computing kpt #: 143 total cpu time spent up to now is 109.6 secs Computing kpt #: 144 total cpu time spent up to now is 109.9 secs Computing kpt #: 145 total cpu time spent up to now is 110.3 secs Computing kpt #: 146 total cpu time spent up to now is 111.0 secs Computing kpt #: 147 total cpu time spent up to now is 111.4 secs Computing kpt #: 148 total cpu time spent up to now is 112.0 secs Computing kpt #: 149 total cpu time spent up to now is 112.3 secs Computing kpt #: 150 total cpu time spent up to now is 112.6 secs Computing kpt #: 151 total cpu time spent up to now is 113.0 secs Computing kpt #: 152 total cpu time spent up to now is 113.4 secs Computing kpt #: 153 total cpu time spent up to now is 113.9 secs Computing kpt #: 154 total cpu time spent up to now is 114.6 secs Computing kpt #: 155 total cpu time spent up to now is 115.1 secs Computing kpt #: 156 total cpu time spent up to now is 115.4 secs Computing kpt #: 157 total cpu time spent up to now is 115.8 secs Computing kpt #: 158 total cpu time spent up to now is 116.1 secs Computing kpt #: 159 total cpu time spent up to now is 117.0 secs Computing kpt #: 160 total cpu time spent up to now is 117.6 secs Computing kpt #: 161 total cpu time spent up to now is 117.9 secs Computing kpt #: 162 total cpu time spent up to now is 118.5 secs Computing kpt #: 163 total cpu time spent up to now is 119.2 secs Computing kpt #: 164 total cpu time spent up to now is 119.9 secs Computing kpt #: 165 total cpu time spent up to now is 121.2 secs Computing kpt #: 166 total cpu time spent up to now is 121.7 secs Computing kpt #: 167 total cpu time spent up to now is 122.1 secs Computing kpt #: 168 total cpu time spent up to now is 122.4 secs Computing kpt #: 169 total cpu time spent up to now is 122.7 secs Computing kpt #: 170 total cpu time spent up to now is 123.1 secs Computing kpt #: 171 total cpu time spent up to now is 123.4 secs Computing kpt #: 172 total cpu time spent up to now is 123.7 secs Computing kpt #: 173 total cpu time spent up to now is 124.0 secs Computing kpt #: 174 total cpu time spent up to now is 124.8 secs Computing kpt #: 175 total cpu time spent up to now is 125.1 secs Computing kpt #: 176 total cpu time spent up to now is 126.0 secs Computing kpt #: 177 total cpu time spent up to now is 126.8 secs Computing kpt #: 178 total cpu time spent up to now is 127.4 secs Computing kpt #: 179 total cpu time spent up to now is 128.2 secs Computing kpt #: 180 total cpu time spent up to now is 129.3 secs Computing kpt #: 181 total cpu time spent up to now is 129.8 secs Computing kpt #: 182 total cpu time spent up to now is 130.2 secs Computing kpt #: 183 total cpu time spent up to now is 130.5 secs Computing kpt #: 184 total cpu time spent up to now is 131.3 secs Computing kpt #: 185 total cpu time spent up to now is 131.6 secs Computing kpt #: 186 total cpu time spent up to now is 132.0 secs Computing kpt #: 187 total cpu time spent up to now is 132.3 secs Computing kpt #: 188 total cpu time spent up to now is 132.6 secs Computing kpt #: 189 total cpu time spent up to now is 132.9 secs Computing kpt #: 190 total cpu time spent up to now is 133.7 secs Computing kpt #: 191 total cpu time spent up to now is 134.1 secs Computing kpt #: 192 total cpu time spent up to now is 135.3 secs Computing kpt #: 193 total cpu time spent up to now is 136.3 secs Computing kpt #: 194 total cpu time spent up to now is 137.0 secs Computing kpt #: 195 total cpu time spent up to now is 137.5 secs Computing kpt #: 196 total cpu time spent up to now is 138.2 secs Computing kpt #: 197 total cpu time spent up to now is 139.0 secs Computing kpt #: 198 total cpu time spent up to now is 139.8 secs Computing kpt #: 199 total cpu time spent up to now is 140.5 secs Computing kpt #: 200 total cpu time spent up to now is 141.0 secs Computing kpt #: 201 total cpu time spent up to now is 141.5 secs Computing kpt #: 202 total cpu time spent up to now is 142.4 secs Computing kpt #: 203 total cpu time spent up to now is 143.1 secs Computing kpt #: 204 total cpu time spent up to now is 143.4 secs Computing kpt #: 205 total cpu time spent up to now is 143.8 secs Computing kpt #: 206 total cpu time spent up to now is 144.1 secs Computing kpt #: 207 total cpu time spent up to now is 144.4 secs Computing kpt #: 208 total cpu time spent up to now is 144.8 secs Computing kpt #: 209 total cpu time spent up to now is 145.1 secs Computing kpt #: 210 total cpu time spent up to now is 145.5 secs Computing kpt #: 211 total cpu time spent up to now is 145.9 secs Computing kpt #: 212 total cpu time spent up to now is 146.3 secs Computing kpt #: 213 total cpu time spent up to now is 146.7 secs Computing kpt #: 214 total cpu time spent up to now is 147.2 secs Computing kpt #: 215 total cpu time spent up to now is 147.7 secs Computing kpt #: 216 total cpu time spent up to now is 148.1 secs Computing kpt #: 217 total cpu time spent up to now is 148.8 secs Computing kpt #: 218 total cpu time spent up to now is 149.3 secs Computing kpt #: 219 total cpu time spent up to now is 150.2 secs Computing kpt #: 220 total cpu time spent up to now is 151.2 secs Computing kpt #: 221 total cpu time spent up to now is 151.9 secs Computing kpt #: 222 total cpu time spent up to now is 152.5 secs Computing kpt #: 223 total cpu time spent up to now is 153.3 secs Computing kpt #: 224 total cpu time spent up to now is 153.6 secs Computing kpt #: 225 total cpu time spent up to now is 154.2 secs Computing kpt #: 226 total cpu time spent up to now is 154.7 secs Computing kpt #: 227 total cpu time spent up to now is 155.0 secs Computing kpt #: 228 total cpu time spent up to now is 155.9 secs Computing kpt #: 229 total cpu time spent up to now is 156.3 secs Computing kpt #: 230 total cpu time spent up to now is 156.8 secs Computing kpt #: 231 total cpu time spent up to now is 157.5 secs Computing kpt #: 232 total cpu time spent up to now is 158.0 secs Computing kpt #: 233 total cpu time spent up to now is 158.6 secs Computing kpt #: 234 total cpu time spent up to now is 159.0 secs Computing kpt #: 235 total cpu time spent up to now is 159.5 secs Computing kpt #: 236 total cpu time spent up to now is 159.9 secs Computing kpt #: 237 total cpu time spent up to now is 160.6 secs Computing kpt #: 238 total cpu time spent up to now is 161.0 secs Computing kpt #: 239 total cpu time spent up to now is 161.3 secs Computing kpt #: 240 total cpu time spent up to now is 161.7 secs Computing kpt #: 241 total cpu time spent up to now is 162.0 secs Computing kpt #: 242 total cpu time spent up to now is 162.3 secs Computing kpt #: 243 total cpu time spent up to now is 162.7 secs Computing kpt #: 244 total cpu time spent up to now is 163.1 secs Computing kpt #: 245 total cpu time spent up to now is 163.6 secs Computing kpt #: 246 total cpu time spent up to now is 164.1 secs Computing kpt #: 247 total cpu time spent up to now is 164.7 secs Computing kpt #: 248 total cpu time spent up to now is 165.3 secs Computing kpt #: 249 total cpu time spent up to now is 166.0 secs Computing kpt #: 250 total cpu time spent up to now is 166.7 secs Computing kpt #: 251 total cpu time spent up to now is 168.0 secs Computing kpt #: 252 total cpu time spent up to now is 168.6 secs Computing kpt #: 253 total cpu time spent up to now is 169.0 secs Computing kpt #: 254 total cpu time spent up to now is 169.9 secs Computing kpt #: 255 total cpu time spent up to now is 170.5 secs Computing kpt #: 256 total cpu time spent up to now is 171.0 secs Computing kpt #: 257 total cpu time spent up to now is 171.4 secs Computing kpt #: 258 total cpu time spent up to now is 171.7 secs Computing kpt #: 259 total cpu time spent up to now is 172.0 secs Computing kpt #: 260 total cpu time spent up to now is 172.4 secs Computing kpt #: 261 total cpu time spent up to now is 172.7 secs Computing kpt #: 262 total cpu time spent up to now is 173.0 secs Computing kpt #: 263 total cpu time spent up to now is 173.4 secs Computing kpt #: 264 total cpu time spent up to now is 173.7 secs Computing kpt #: 265 total cpu time spent up to now is 174.0 secs Computing kpt #: 266 total cpu time spent up to now is 174.9 secs Computing kpt #: 267 total cpu time spent up to now is 175.6 secs Computing kpt #: 268 total cpu time spent up to now is 176.3 secs Computing kpt #: 269 total cpu time spent up to now is 176.7 secs Computing kpt #: 270 total cpu time spent up to now is 177.0 secs Computing kpt #: 271 total cpu time spent up to now is 177.3 secs Computing kpt #: 272 total cpu time spent up to now is 177.6 secs Computing kpt #: 273 total cpu time spent up to now is 178.0 secs Computing kpt #: 274 total cpu time spent up to now is 178.3 secs Computing kpt #: 275 total cpu time spent up to now is 178.6 secs Computing kpt #: 276 total cpu time spent up to now is 179.0 secs Computing kpt #: 277 total cpu time spent up to now is 179.3 secs Computing kpt #: 278 total cpu time spent up to now is 179.6 secs Computing kpt #: 279 total cpu time spent up to now is 179.9 secs Computing kpt #: 280 total cpu time spent up to now is 180.7 secs Computing kpt #: 281 total cpu time spent up to now is 182.0 secs Computing kpt #: 282 total cpu time spent up to now is 182.6 secs Computing kpt #: 283 total cpu time spent up to now is 183.2 secs Computing kpt #: 284 total cpu time spent up to now is 183.8 secs Computing kpt #: 285 total cpu time spent up to now is 184.4 secs Computing kpt #: 286 total cpu time spent up to now is 185.0 secs Computing kpt #: 287 total cpu time spent up to now is 185.5 secs Computing kpt #: 288 total cpu time spent up to now is 186.2 secs Computing kpt #: 289 total cpu time spent up to now is 186.6 secs Computing kpt #: 290 total cpu time spent up to now is 186.9 secs Computing kpt #: 291 total cpu time spent up to now is 187.3 secs Computing kpt #: 292 total cpu time spent up to now is 187.6 secs Computing kpt #: 293 total cpu time spent up to now is 188.0 secs Computing kpt #: 294 total cpu time spent up to now is 188.3 secs Computing kpt #: 295 total cpu time spent up to now is 188.7 secs Computing kpt #: 296 total cpu time spent up to now is 189.1 secs Computing kpt #: 297 total cpu time spent up to now is 189.7 secs Computing kpt #: 298 total cpu time spent up to now is 190.5 secs Computing kpt #: 299 total cpu time spent up to now is 191.2 secs Computing kpt #: 300 total cpu time spent up to now is 191.6 secs Computing kpt #: 301 total cpu time spent up to now is 192.2 secs Computing kpt #: 302 total cpu time spent up to now is 193.0 secs Computing kpt #: 303 total cpu time spent up to now is 193.7 secs Computing kpt #: 304 total cpu time spent up to now is 194.4 secs Computing kpt #: 305 total cpu time spent up to now is 195.2 secs Computing kpt #: 306 total cpu time spent up to now is 196.1 secs Computing kpt #: 307 total cpu time spent up to now is 196.7 secs Computing kpt #: 308 total cpu time spent up to now is 198.0 secs Computing kpt #: 309 total cpu time spent up to now is 198.5 secs Computing kpt #: 310 total cpu time spent up to now is 199.1 secs Computing kpt #: 311 total cpu time spent up to now is 199.6 secs Computing kpt #: 312 total cpu time spent up to now is 200.5 secs Computing kpt #: 313 total cpu time spent up to now is 201.2 secs Computing kpt #: 314 total cpu time spent up to now is 202.1 secs Computing kpt #: 315 total cpu time spent up to now is 202.7 secs Computing kpt #: 316 total cpu time spent up to now is 203.3 secs Computing kpt #: 317 total cpu time spent up to now is 203.8 secs ethr = 5.56E-11, avg # of iterations = 21.3 total cpu time spent up to now is 204.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -8.7972 -8.7972 -0.3153 -0.3153 -0.2039 -0.2039 -0.2039 -0.2039 0.9020 0.9020 0.9020 0.9020 3.2305 3.2305 3.8612 3.8612 3.8612 3.8612 4.9683 4.9683 9.3216 9.3216 9.5877 9.5877 9.5877 9.5877 k = 0.0104-0.0060 0.0085 ( 2661 PWs) bands (ev): -8.7969 -8.7969 -0.3154 -0.3154 -0.2054 -0.2054 -0.2023 -0.2023 0.8990 0.8990 0.9047 0.9047 3.2281 3.2281 3.8540 3.8540 3.8598 3.8598 4.9771 4.9771 9.3219 9.3219 9.5849 9.5849 9.5903 9.5903 k = 0.0208-0.0120 0.0170 ( 2661 PWs) bands (ev): -8.7960 -8.7960 -0.3155 -0.3155 -0.2067 -0.2067 -0.2001 -0.2001 0.8960 0.8960 0.9074 0.9074 3.2211 3.2211 3.8350 3.8350 3.8539 3.8539 5.0027 5.0027 9.3222 9.3222 9.5772 9.5772 9.5978 9.5978 k = 0.0312-0.0180 0.0255 ( 2661 PWs) bands (ev): -8.7944 -8.7944 -0.3157 -0.3157 -0.2078 -0.2078 -0.1974 -0.1974 0.8929 0.8929 0.9100 0.9100 3.2095 3.2095 3.8053 3.8053 3.8440 3.8440 5.0436 5.0436 9.3202 9.3202 9.5673 9.5673 9.6103 9.6103 k = 0.0417-0.0241 0.0340 ( 2661 PWs) bands (ev): -8.7921 -8.7921 -0.3160 -0.3160 -0.2090 -0.2090 -0.1941 -0.1941 0.8896 0.8896 0.9126 0.9126 3.1932 3.1932 3.7671 3.7671 3.8303 3.8303 5.0975 5.0975 9.3125 9.3125 9.5596 9.5596 9.6278 9.6278 k = 0.0521-0.0301 0.0425 ( 2661 PWs) bands (ev): -8.7893 -8.7893 -0.3165 -0.3165 -0.2100 -0.2100 -0.1900 -0.1900 0.8861 0.8861 0.9152 0.9152 3.1725 3.1725 3.7226 3.7226 3.8128 3.8128 5.1620 5.1620 9.2947 9.2947 9.5591 9.5591 9.6501 9.6501 k = 0.0625-0.0361 0.0510 ( 2665 PWs) bands (ev): -8.7858 -8.7858 -0.3172 -0.3172 -0.2110 -0.2110 -0.1853 -0.1853 0.8825 0.8825 0.9177 0.9177 3.1474 3.1474 3.6736 3.6736 3.7917 3.7917 5.2351 5.2351 9.2644 9.2644 9.5696 9.5696 9.6773 9.6773 k = 0.0729-0.0421 0.0595 ( 2665 PWs) bands (ev): -8.7817 -8.7817 -0.3182 -0.3182 -0.2118 -0.2118 -0.1799 -0.1799 0.8787 0.8787 0.9202 0.9202 3.1180 3.1180 3.6219 3.6219 3.7672 3.7672 5.3151 5.3151 9.2222 9.2222 9.5912 9.5912 9.7092 9.7092 k = 0.0833-0.0481 0.0680 ( 2661 PWs) bands (ev): -8.7770 -8.7770 -0.3196 -0.3196 -0.2123 -0.2123 -0.1737 -0.1737 0.8748 0.8748 0.9228 0.9228 3.0846 3.0846 3.5684 3.5684 3.7394 3.7394 5.4006 5.4006 9.1704 9.1704 9.6228 9.6228 9.7457 9.7457 k = 0.0938-0.0541 0.0765 ( 2669 PWs) bands (ev): -8.7718 -8.7718 -0.3215 -0.3215 -0.2126 -0.2126 -0.1668 -0.1668 0.8707 0.8707 0.9254 0.9254 3.0475 3.0475 3.5141 3.5141 3.7086 3.7086 5.4904 5.4904 9.1115 9.1115 9.6625 9.6625 9.7868 9.7868 k = 0.1042-0.0601 0.0851 ( 2653 PWs) bands (ev): -8.7660 -8.7660 -0.3238 -0.3238 -0.2122 -0.2122 -0.1591 -0.1591 0.8666 0.8666 0.9281 0.9281 3.0069 3.0069 3.4595 3.4595 3.6750 3.6750 5.5836 5.5836 9.0476 9.0476 9.7092 9.7092 9.8323 9.8323 k = 0.1146-0.0662 0.0936 ( 2645 PWs) bands (ev): -8.7597 -8.7597 -0.3267 -0.3267 -0.2113 -0.2113 -0.1507 -0.1507 0.8622 0.8622 0.9308 0.9308 2.9633 2.9633 3.4049 3.4049 3.6387 3.6387 5.6795 5.6795 8.9801 8.9801 9.7619 9.7619 9.8821 9.8821 k = 0.1250-0.0722 0.1021 ( 2637 PWs) bands (ev): -8.7529 -8.7529 -0.3302 -0.3302 -0.2097 -0.2097 -0.1416 -0.1416 0.8577 0.8577 0.9336 0.9336 2.9170 2.9170 3.3505 3.3505 3.6000 3.6000 5.7775 5.7775 8.9103 8.9103 9.8199 9.8199 9.9360 9.9360 k = 0.1354-0.0782 0.1106 ( 2637 PWs) bands (ev): -8.7456 -8.7456 -0.3344 -0.3344 -0.2075 -0.2075 -0.1318 -0.1318 0.8531 0.8531 0.9365 0.9365 2.8685 2.8685 3.2963 3.2963 3.5592 3.5592 5.8768 5.8768 8.8391 8.8391 9.8828 9.8828 9.9940 9.9940 k = 0.1458-0.0842 0.1191 ( 2633 PWs) bands (ev): -8.7378 -8.7378 -0.3391 -0.3391 -0.2045 -0.2045 -0.1213 -0.1213 0.8483 0.8483 0.9394 0.9394 2.8181 2.8181 3.2423 3.2423 3.5164 3.5164 5.9771 5.9771 8.7672 8.7672 9.9502 9.9502 10.0559 10.0559 k = 0.1562-0.0902 0.1276 ( 2633 PWs) bands (ev): -8.7297 -8.7297 -0.3445 -0.3445 -0.2008 -0.2008 -0.1102 -0.1102 0.8436 0.8436 0.9425 0.9425 2.7663 2.7663 3.1885 3.1885 3.4719 3.4719 6.0777 6.0777 8.6952 8.6952 10.0216 10.0216 10.1216 10.1216 k = 0.1667-0.0962 0.1361 ( 2629 PWs) bands (ev): -8.7211 -8.7211 -0.3504 -0.3504 -0.1964 -0.1964 -0.0984 -0.0984 0.8388 0.8388 0.9457 0.9457 2.7134 2.7134 3.1348 3.1348 3.4260 3.4260 6.1782 6.1782 8.6235 8.6235 10.0969 10.0969 10.1910 10.1910 k = 0.1771-0.1022 0.1446 ( 2613 PWs) bands (ev): -8.7122 -8.7122 -0.3566 -0.3566 -0.1912 -0.1912 -0.0859 -0.0859 0.8340 0.8340 0.9491 0.9491 2.6598 2.6598 3.0812 3.0812 3.3788 3.3788 6.2781 6.2781 8.5526 8.5526 10.1756 10.1756 10.2639 10.2639 k = 0.1875-0.1083 0.1531 ( 2613 PWs) bands (ev): -8.7030 -8.7030 -0.3633 -0.3633 -0.1854 -0.1854 -0.0728 -0.0728 0.8292 0.8292 0.9525 0.9525 2.6056 2.6056 3.0275 3.0275 3.3305 3.3305 6.3769 6.3769 8.4828 8.4828 10.2577 10.2577 10.3403 10.3403 k = 0.1979-0.1143 0.1616 ( 2613 PWs) bands (ev): -8.6935 -8.6935 -0.3702 -0.3702 -0.1790 -0.1790 -0.0592 -0.0592 0.8244 0.8244 0.9560 0.9560 2.5512 2.5512 2.9739 2.9739 3.2815 3.2815 6.4740 6.4740 8.4144 8.4144 10.3427 10.3427 10.4199 10.4199 k = 0.2083-0.1203 0.1701 ( 2613 PWs) bands (ev): -8.6838 -8.6838 -0.3774 -0.3774 -0.1720 -0.1720 -0.0450 -0.0450 0.8198 0.8198 0.9598 0.9598 2.4966 2.4966 2.9204 2.9204 3.2318 3.2318 6.5689 6.5689 8.3475 8.3475 10.4305 10.4305 10.5027 10.5027 k = 0.2188-0.1263 0.1786 ( 2622 PWs) bands (ev): -8.6738 -8.6738 -0.3847 -0.3847 -0.1645 -0.1645 -0.0302 -0.0302 0.8153 0.8153 0.9636 0.9636 2.4422 2.4422 2.8669 2.8669 3.1818 3.1818 6.6611 6.6611 8.2825 8.2825 10.5208 10.5208 10.5885 10.5885 k = 0.2292-0.1323 0.1871 ( 2622 PWs) bands (ev): -8.6638 -8.6638 -0.3921 -0.3921 -0.1565 -0.1565 -0.0148 -0.0148 0.8110 0.8110 0.9676 0.9676 2.3880 2.3880 2.8135 2.8135 3.1315 3.1315 6.7500 6.7500 8.2194 8.2194 10.6131 10.6131 10.6769 10.6769 k = 0.2396-0.1383 0.1956 ( 2614 PWs) bands (ev): -8.6535 -8.6535 -0.3995 -0.3995 -0.1480 -0.1480 0.0010 0.0010 0.8070 0.8070 0.9718 0.9718 2.3342 2.3342 2.7603 2.7603 3.0812 3.0812 6.8351 6.8351 8.1584 8.1584 10.7071 10.7071 10.7675 10.7675 k = 0.2500-0.1443 0.2041 ( 2610 PWs) bands (ev): -8.6433 -8.6433 -0.4068 -0.4068 -0.1391 -0.1391 0.0174 0.0174 0.8033 0.8033 0.9762 0.9762 2.2807 2.2807 2.7073 2.7073 3.0311 3.0311 6.9159 6.9159 8.0996 8.0996 10.8016 10.8016 10.8592 10.8592 k = 0.2604-0.1504 0.2126 ( 2630 PWs) bands (ev): -8.6330 -8.6330 -0.4140 -0.4140 -0.1300 -0.1300 0.0340 0.0340 0.7998 0.7998 0.9808 0.9808 2.2278 2.2278 2.6547 2.6547 2.9813 2.9813 6.9919 6.9919 8.0432 8.0432 10.8934 10.8934 10.9502 10.9502 k = 0.2708-0.1564 0.2211 ( 2630 PWs) bands (ev): -8.6227 -8.6227 -0.4211 -0.4211 -0.1205 -0.1205 0.0512 0.0512 0.7967 0.7967 0.9856 0.9856 2.1754 2.1754 2.6026 2.6026 2.9320 2.9320 7.0625 7.0625 7.9891 7.9891 10.9695 10.9695 11.0382 11.0382 k = 0.2812-0.1624 0.2296 ( 2638 PWs) bands (ev): -8.6124 -8.6124 -0.4280 -0.4280 -0.1108 -0.1108 0.0687 0.0687 0.7939 0.7939 0.9906 0.9906 2.1237 2.1237 2.5510 2.5510 2.8834 2.8834 7.1275 7.1275 7.9375 7.9375 11.0063 11.0063 11.1302 11.1302 k = 0.2917-0.1684 0.2381 ( 2622 PWs) bands (ev): -8.6023 -8.6023 -0.4346 -0.4346 -0.1008 -0.1008 0.0866 0.0866 0.7917 0.7917 0.9959 0.9959 2.0728 2.0728 2.5002 2.5002 2.8357 2.8357 7.1865 7.1865 7.8885 7.8885 11.0187 11.0187 11.2300 11.2300 k = 0.3021-0.1744 0.2467 ( 2626 PWs) bands (ev): -8.5923 -8.5923 -0.4409 -0.4409 -0.0907 -0.0907 0.1047 0.1047 0.7899 0.7899 1.0015 1.0015 2.0225 2.0225 2.4501 2.4501 2.7890 2.7890 7.2394 7.2394 7.8420 7.8420 11.0293 11.0293 11.3340 11.3340 k = 0.3125-0.1804 0.2552 ( 2626 PWs) bands (ev): -8.5825 -8.5825 -0.4469 -0.4469 -0.0805 -0.0805 0.1229 0.1229 0.7885 0.7885 1.0074 1.0074 1.9731 1.9731 2.4010 2.4010 2.7434 2.7434 7.2861 7.2861 7.7981 7.7981 11.0455 11.0455 11.4405 11.4405 k = 0.3229-0.1864 0.2637 ( 2626 PWs) bands (ev): -8.5729 -8.5729 -0.4526 -0.4526 -0.0703 -0.0703 0.1412 0.1412 0.7877 0.7877 1.0136 1.0136 1.9246 1.9246 2.3530 2.3530 2.6992 2.6992 7.3266 7.3266 7.7568 7.7568 11.0693 11.0693 11.5488 11.5488 k = 0.3333-0.1925 0.2722 ( 2626 PWs) bands (ev): -8.5636 -8.5636 -0.4579 -0.4579 -0.0601 -0.0601 0.1596 0.1596 0.7873 0.7873 1.0203 1.0203 1.8770 1.8770 2.3062 2.3062 2.6564 2.6564 7.3612 7.3612 7.7182 7.7182 11.1012 11.1012 11.6586 11.6586 k = 0.3438-0.1985 0.2807 ( 2626 PWs) bands (ev): -8.5546 -8.5546 -0.4629 -0.4629 -0.0501 -0.0501 0.1778 0.1778 0.7875 0.7875 1.0273 1.0273 1.8304 1.8304 2.2608 2.2608 2.6153 2.6153 7.3902 7.3902 7.6822 7.6822 11.1407 11.1407 11.7694 11.7694 k = 0.3542-0.2045 0.2892 ( 2618 PWs) bands (ev): -8.5460 -8.5460 -0.4675 -0.4675 -0.0402 -0.0402 0.1960 0.1960 0.7881 0.7881 1.0349 1.0349 1.7849 1.7849 2.2170 2.2170 2.5760 2.5760 7.4139 7.4139 7.6489 7.6489 11.1872 11.1872 11.8810 11.8810 k = 0.3646-0.2105 0.2977 ( 2618 PWs) bands (ev): -8.5378 -8.5378 -0.4718 -0.4718 -0.0305 -0.0305 0.2137 0.2137 0.7892 0.7892 1.0429 1.0429 1.7406 1.7406 2.1749 2.1749 2.5386 2.5386 7.4328 7.4328 7.6182 7.6182 11.2397 11.2397 11.9930 11.9930 k = 0.3750-0.2165 0.3062 ( 2606 PWs) bands (ev): -8.5300 -8.5300 -0.4756 -0.4756 -0.0212 -0.0212 0.2311 0.2311 0.7908 0.7908 1.0516 1.0516 1.6976 1.6976 2.1347 2.1347 2.5032 2.5032 7.4473 7.4473 7.5901 7.5901 11.2972 11.2972 12.1050 12.1050 k = 0.3854-0.2225 0.3147 ( 2606 PWs) bands (ev): -8.5228 -8.5228 -0.4792 -0.4792 -0.0123 -0.0123 0.2479 0.2479 0.7927 0.7927 1.0608 1.0608 1.6558 1.6558 2.0966 2.0966 2.4701 2.4701 7.4580 7.4580 7.5648 7.5648 11.3584 11.3584 12.2164 12.2164 k = 0.3958-0.2285 0.3232 ( 2606 PWs) bands (ev): -8.5160 -8.5160 -0.4823 -0.4823 -0.0038 -0.0038 0.2640 0.2640 0.7949 0.7949 1.0707 1.0707 1.6155 1.6155 2.0608 2.0608 2.4393 2.4393 7.4653 7.4653 7.5422 7.5422 11.4220 11.4220 12.3267 12.3267 k = 0.4062-0.2345 0.3317 ( 2598 PWs) bands (ev): -8.5097 -8.5097 -0.4851 -0.4851 0.0042 0.0042 0.2792 0.2792 0.7974 0.7974 1.0813 1.0813 1.5768 1.5768 2.0275 2.0275 2.4109 2.4109 7.4695 7.4695 7.5227 7.5227 11.4865 11.4865 12.4350 12.4350 k = 0.4167-0.2406 0.3402 ( 2598 PWs) bands (ev): -8.5041 -8.5041 -0.4875 -0.4875 0.0115 0.0115 0.2934 0.2934 0.8000 0.8000 1.0926 1.0926 1.5398 1.5398 1.9969 1.9969 2.3852 2.3852 7.4703 7.4703 7.5068 7.5068 11.5505 11.5505 12.5405 12.5405 k = 0.4271-0.2466 0.3487 ( 2618 PWs) bands (ev): -8.4990 -8.4990 -0.4897 -0.4897 0.0180 0.0180 0.3064 0.3064 0.8026 0.8026 1.1045 1.1045 1.5046 1.5046 1.9692 1.9692 2.3621 2.3621 7.4670 7.4670 7.4958 7.4958 11.6123 11.6123 12.6417 12.6417 k = 0.4375-0.2526 0.3572 ( 2610 PWs) bands (ev): -8.4946 -8.4946 -0.4915 -0.4915 0.0240 0.0240 0.3181 0.3181 0.8052 0.8052 1.1171 1.1171 1.4716 1.4716 1.9447 1.9447 2.3419 2.3419 7.4599 7.4599 7.4898 7.4898 11.6703 11.6703 12.7374 12.7374 k = 0.4479-0.2586 0.3657 ( 2602 PWs) bands (ev): -8.4908 -8.4908 -0.4930 -0.4930 0.0291 0.0291 0.3283 0.3283 0.8077 0.8077 1.1301 1.1301 1.4412 1.4412 1.9236 1.9236 2.3247 2.3247 7.4513 7.4513 7.4866 7.4866 11.7230 11.7230 12.8257 12.8257 k = 0.4583-0.2646 0.3742 ( 2610 PWs) bands (ev): -8.4877 -8.4877 -0.4942 -0.4942 0.0333 0.0333 0.3369 0.3369 0.8098 0.8098 1.1430 1.1430 1.4136 1.4136 1.9059 1.9059 2.3104 2.3104 7.4434 7.4434 7.4847 7.4847 11.7687 11.7687 12.9045 12.9045 k = 0.4688-0.2706 0.3827 ( 2602 PWs) bands (ev): -8.4852 -8.4852 -0.4951 -0.4951 0.0367 0.0367 0.3437 0.3437 0.8117 0.8117 1.1554 1.1554 1.3898 1.3898 1.8920 1.8920 2.2993 2.2993 7.4369 7.4369 7.4832 7.4832 11.8061 11.8061 12.9712 12.9712 k = 0.4792-0.2766 0.3912 ( 2590 PWs) bands (ev): -8.4834 -8.4834 -0.4958 -0.4958 0.0392 0.0392 0.3487 0.3487 0.8131 0.8131 1.1661 1.1661 1.3709 1.3709 1.8820 1.8820 2.2913 2.2913 7.4322 7.4322 7.4821 7.4821 11.8337 11.8337 13.0232 13.0232 k = 0.4896-0.2827 0.3997 ( 2586 PWs) bands (ev): -8.4824 -8.4824 -0.4961 -0.4961 0.0407 0.0407 0.3517 0.3517 0.8139 0.8139 1.1736 1.1736 1.3584 1.3584 1.8759 1.8759 2.2864 2.2864 7.4293 7.4293 7.4815 7.4815 11.8508 11.8508 13.0573 13.0573 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -8.4820 -8.4820 -0.4963 -0.4963 0.0412 0.0412 0.3527 0.3527 0.8142 0.8142 1.1764 1.1764 1.3540 1.3540 1.8739 1.8739 2.2848 2.2848 7.4283 7.4283 7.4813 7.4813 11.8565 11.8565 13.0696 13.0696 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -8.4820 -8.4820 -0.4963 -0.4963 0.0412 0.0412 0.3527 0.3527 0.8142 0.8142 1.1764 1.1764 1.3540 1.3540 1.8739 1.8739 2.2848 2.2848 7.4283 7.4283 7.4813 7.4813 11.8565 11.8565 13.0696 13.0696 k = 0.5000-0.2766 0.4168 ( 2586 PWs) bands (ev): -8.4822 -8.4819 -0.4970 -0.4941 0.0382 0.0441 0.3412 0.3643 0.7995 0.8289 1.1761 1.1763 1.3473 1.3575 1.8716 1.8770 2.2830 2.2856 7.4304 7.4337 7.4760 7.4918 11.8465 11.8575 13.0457 13.0517 k = 0.5000-0.2646 0.4253 ( 2586 PWs) bands (ev): -8.4823 -8.4817 -0.4962 -0.4905 0.0353 0.0470 0.3298 0.3758 0.7847 0.8436 1.1752 1.1761 1.3378 1.3576 1.8701 1.8809 2.2803 2.2855 7.4397 7.4466 7.4763 7.5074 11.8280 11.8491 12.9876 13.0037 k = 0.5000-0.2526 0.4338 ( 2598 PWs) bands (ev): -8.4825 -8.4815 -0.4939 -0.4854 0.0321 0.0500 0.3182 0.3872 0.7699 0.8582 1.1731 1.1758 1.3261 1.3543 1.8691 1.8854 2.2766 2.2845 7.4551 7.4671 7.4831 7.5280 11.8017 11.8313 12.8947 12.9326 k = 0.5000-0.2406 0.4423 ( 2600 PWs) bands (ev): -8.4826 -8.4814 -0.4901 -0.4789 0.0289 0.0530 0.3068 0.3985 0.7550 0.8729 1.1696 1.1756 1.3133 1.3479 1.8682 1.8903 2.2722 2.2828 7.4735 7.4950 7.4992 7.5534 11.7681 11.8041 12.7795 12.8337 k = 0.5000-0.2285 0.4508 ( 2608 PWs) bands (ev): -8.4828 -8.4812 -0.4849 -0.4711 0.0255 0.0562 0.2954 0.4096 0.7401 0.8874 1.1636 1.1754 1.3004 1.3387 1.8673 1.8950 2.2673 2.2805 7.4920 7.5275 7.5302 7.5835 11.7281 11.7679 12.6473 12.7137 k = 0.5000-0.2165 0.4593 ( 2600 PWs) bands (ev): -8.4829 -8.4810 -0.4782 -0.4620 0.0219 0.0596 0.2841 0.4206 0.7253 0.9019 1.1544 1.1756 1.2889 1.3271 1.8659 1.8992 2.2621 2.2779 7.5118 7.5660 7.5726 7.6181 11.6825 11.7233 12.5027 12.5787 k = 0.5000-0.2045 0.4678 ( 2606 PWs) bands (ev): -8.4830 -8.4809 -0.4702 -0.4516 0.0180 0.0632 0.2729 0.4310 0.7104 0.9162 1.1413 1.1758 1.2798 1.3135 1.8638 1.9025 2.2569 2.2751 7.5346 7.6129 7.6217 7.6570 11.6318 11.6710 12.3493 12.4330 k = 0.5000-0.1925 0.4763 ( 2608 PWs) bands (ev): -8.4831 -8.4807 -0.4608 -0.4402 0.0137 0.0671 0.2618 0.4409 0.6957 0.9302 1.1243 1.1764 1.2736 1.2985 1.8606 1.9043 2.2520 2.2723 7.5608 7.6672 7.6772 7.7001 11.5769 11.6117 12.1898 12.2801 k = 0.5000-0.1804 0.4848 ( 2604 PWs) bands (ev): -8.4832 -8.4805 -0.4501 -0.4277 0.0090 0.0714 0.2508 0.4498 0.6814 0.9439 1.1039 1.1772 1.2703 1.2825 1.8562 1.9044 2.2477 2.2697 7.5902 7.7285 7.7366 7.7491 11.5183 11.5462 12.0263 12.1228 k = 0.5000-0.1684 0.4933 ( 2600 PWs) bands (ev): -8.4833 -8.4804 -0.4381 -0.4143 0.0039 0.0760 0.2400 0.4573 0.6678 0.9571 1.0810 1.1783 1.2661 1.2694 1.8506 1.9025 2.2441 2.2675 7.6224 7.7912 7.7963 7.8122 11.4566 11.4753 11.8608 11.9633 k = 0.5000-0.1564 0.5018 ( 2602 PWs) bands (ev): -8.4834 -8.4802 -0.4249 -0.4001 -0.0020 0.0811 0.2295 0.4628 0.6553 0.9697 1.0566 1.1795 1.2497 1.2703 1.8436 1.8985 2.2415 2.2656 7.6570 7.8437 7.8703 7.8856 11.3920 11.3993 11.6951 11.8037 k = 0.5000-0.1443 0.5103 ( 2594 PWs) bands (ev): -8.4835 -8.4801 -0.4107 -0.3854 -0.0084 0.0869 0.2193 0.4655 0.6448 0.9815 1.0314 1.1805 1.2343 1.2725 1.8355 1.8924 2.2399 2.2642 7.6936 7.8975 7.9501 7.9651 11.3183 11.3237 11.5320 11.6465 k = 0.5000-0.1323 0.5188 ( 2598 PWs) bands (ev): -8.4835 -8.4799 -0.3954 -0.3704 -0.0158 0.0934 0.2094 0.4645 0.6370 0.9923 1.0061 1.1805 1.2211 1.2757 1.8263 1.8845 2.2391 2.2633 7.7315 7.9524 8.0353 8.0496 11.2308 11.2462 11.3787 11.4951 k = 0.5000-0.1203 0.5273 ( 2602 PWs) bands (ev): -8.4836 -8.4798 -0.3792 -0.3552 -0.0240 0.1006 0.2001 0.4590 0.6326 0.9812 1.0019 1.1776 1.2122 1.2796 1.8163 1.8750 2.2392 2.2627 7.7701 8.0079 8.1255 8.1386 11.1339 11.1392 11.2573 11.3548 k = 0.5000-0.1083 0.5358 ( 2598 PWs) bands (ev): -8.4837 -8.4797 -0.3623 -0.3401 -0.0332 0.1089 0.1915 0.4489 0.6319 0.9572 1.0102 1.1705 1.2094 1.2839 1.8058 1.8643 2.2400 2.2626 7.8086 8.0631 8.2200 8.2314 10.9965 11.0232 11.1756 11.2320 k = 0.5000-0.0962 0.5443 ( 2602 PWs) bands (ev): -8.4837 -8.4796 -0.3446 -0.3255 -0.0435 0.1183 0.1835 0.4346 0.6344 0.9342 1.0169 1.1611 1.2109 1.2885 1.7950 1.8529 2.2413 2.2627 7.8464 8.1172 8.3182 8.3270 10.8431 10.8982 11.1107 11.1296 k = 0.5000-0.0842 0.5528 ( 2606 PWs) bands (ev): -8.4838 -8.4795 -0.3265 -0.3116 -0.0547 0.1289 0.1763 0.4169 0.6394 0.9126 1.0220 1.1516 1.2146 1.2931 1.7844 1.8412 2.2429 2.2630 7.8825 8.1691 8.4192 8.4245 10.6900 10.7650 11.0441 11.0534 k = 0.5000-0.0722 0.5613 ( 2606 PWs) bands (ev): -8.4838 -8.4794 -0.3081 -0.2987 -0.0670 0.1409 0.1700 0.3966 0.6462 0.8926 1.0255 1.1432 1.2193 1.2977 1.7742 1.8297 2.2446 2.2635 7.9161 8.2178 8.5216 8.5224 10.5412 10.6308 10.9711 11.0022 k = 0.5000-0.0601 0.5698 ( 2610 PWs) bands (ev): -8.4838 -8.4793 -0.2897 -0.2872 -0.0800 0.1543 0.1647 0.3746 0.6539 0.8745 1.0276 1.1363 1.2243 1.3020 1.7649 1.8190 2.2463 2.2640 7.9465 8.2619 8.6185 8.6237 10.3992 10.5013 10.9086 10.9573 k = 0.5000-0.0481 0.5784 ( 2610 PWs) bands (ev): -8.4839 -8.4792 -0.2773 -0.2717 -0.0936 0.1603 0.1691 0.3518 0.6618 0.8585 1.0285 1.1311 1.2291 1.3058 1.7567 1.8095 2.2478 2.2645 7.9727 8.3003 8.7101 8.7228 10.2674 10.3812 10.8561 10.9192 k = 0.5000-0.0361 0.5869 ( 2610 PWs) bands (ev): -8.4839 -8.4792 -0.2693 -0.2546 -0.1072 0.1569 0.1851 0.3290 0.6693 0.8450 1.0287 1.1273 1.2334 1.3090 1.7500 1.8015 2.2491 2.2650 7.9940 8.3318 8.7927 8.8143 10.1502 10.2758 10.8141 10.8887 k = 0.5000-0.0241 0.5954 ( 2602 PWs) bands (ev): -8.4839 -8.4791 -0.2634 -0.2396 -0.1197 0.1545 0.2017 0.3073 0.6756 0.8347 1.0284 1.1249 1.2367 1.3114 1.7450 1.7956 2.2500 2.2653 8.0097 8.3552 8.8603 8.8916 10.0545 10.1916 10.7834 10.8664 k = 0.5000-0.0120 0.6039 ( 2608 PWs) bands (ev): -8.4839 -8.4791 -0.2598 -0.2285 -0.1293 0.1530 0.2167 0.2889 0.6798 0.8280 1.0282 1.1235 1.2388 1.3129 1.7419 1.7919 2.2507 2.2655 8.0194 8.3697 8.9057 8.9451 9.9900 10.1362 10.7646 10.8528 k = 0.5000 0.0000 0.6124 ( 2608 PWs) bands (ev): -8.4839 -8.4791 -0.2586 -0.2242 -0.1330 0.1525 0.2240 0.2806 0.6813 0.8257 1.0280 1.1230 1.2395 1.3134 1.7408 1.7906 2.2509 2.2656 8.0226 8.3745 8.9218 8.9645 9.9670 10.1168 10.7583 10.8483 k = 0.5000 0.0000 0.6124 ( 2608 PWs) bands (ev): -8.4839 -8.4791 -0.2586 -0.2242 -0.1330 0.1525 0.2240 0.2806 0.6813 0.8257 1.0280 1.1230 1.2395 1.3134 1.7408 1.7906 2.2509 2.2656 8.0226 8.3745 8.9218 8.9645 9.9670 10.1168 10.7583 10.8483 k = 0.4926 0.0127 0.6124 ( 2608 PWs) bands (ev): -8.4840 -8.4792 -0.2592 -0.2265 -0.1310 0.1510 0.2219 0.2850 0.6802 0.8261 1.0281 1.1226 1.2384 1.3133 1.7406 1.7942 2.2491 2.2695 8.0197 8.3700 8.9140 8.9559 9.9768 10.1239 10.7662 10.8562 k = 0.4853 0.0255 0.6124 ( 2602 PWs) bands (ev): -8.4842 -8.4794 -0.2610 -0.2326 -0.1255 0.1461 0.2191 0.2953 0.6772 0.8270 1.0284 1.1213 1.2357 1.3126 1.7412 1.8036 2.2469 2.2780 8.0106 8.3556 8.8910 8.9333 10.0073 10.1471 10.7880 10.8777 k = 0.4779 0.0382 0.6124 ( 2606 PWs) bands (ev): -8.4845 -8.4798 -0.2639 -0.2413 -0.1177 0.1381 0.2186 0.3081 0.6729 0.8276 1.0288 1.1190 1.2318 1.3104 1.7437 1.8166 2.2468 2.2889 7.9949 8.3297 8.8553 8.9031 10.0570 10.1870 10.8209 10.9097 k = 0.4706 0.0509 0.6124 ( 2606 PWs) bands (ev): -8.4850 -8.4803 -0.2679 -0.2514 -0.1087 0.1283 0.2205 0.3220 0.6678 0.8277 1.0295 1.1156 1.2274 1.3067 1.7485 1.8316 2.2495 2.3017 7.9724 8.2917 8.8120 8.8706 10.1223 10.2428 10.8625 10.9497 k = 0.4632 0.0637 0.6124 ( 2610 PWs) bands (ev): -8.4855 -8.4808 -0.2730 -0.2620 -0.0992 0.1181 0.2242 0.3363 0.6624 0.8267 1.0303 1.1114 1.2224 1.3016 1.7555 1.8474 2.2553 2.3158 7.9431 8.2418 8.7671 8.8392 10.1994 10.3129 10.9107 10.9959 k = 0.4559 0.0764 0.6124 ( 2605 PWs) bands (ev): -8.4860 -8.4814 -0.2791 -0.2724 -0.0896 0.1083 0.2290 0.3506 0.6570 0.8244 1.0314 1.1065 1.2170 1.2955 1.7642 1.8629 2.2642 2.3312 7.9077 8.1818 8.7244 8.8112 10.2851 10.3952 10.9633 11.0469 k = 0.4485 0.0891 0.6124 ( 2611 PWs) bands (ev): -8.4866 -8.4821 -0.2867 -0.2816 -0.0802 0.0992 0.2345 0.3645 0.6520 0.8207 1.0327 1.1013 1.2113 1.2888 1.7739 1.8773 2.2763 2.3473 7.8671 8.1147 8.6860 8.7876 10.3767 10.4878 11.0187 11.1015 k = 0.4412 0.1019 0.6124 ( 2613 PWs) bands (ev): -8.4872 -8.4828 -0.2958 -0.2891 -0.0714 0.0912 0.2404 0.3778 0.6477 0.8154 1.0342 1.0959 1.2054 1.2820 1.7840 1.8902 2.2911 2.3639 7.8230 8.0439 8.6527 8.7684 10.4723 10.5888 11.0750 11.1590 k = 0.4338 0.1146 0.6124 ( 2613 PWs) bands (ev): -8.4878 -8.4834 -0.3049 -0.2960 -0.0631 0.0842 0.2465 0.3902 0.6445 0.8087 1.0359 1.0907 1.1994 1.2754 1.7941 1.9011 2.3081 2.3803 7.7772 7.9726 8.6245 8.7530 10.5703 10.6964 11.1307 11.2187 k = 0.4265 0.1274 0.6124 ( 2606 PWs) bands (ev): -8.4884 -8.4840 -0.3134 -0.3024 -0.0555 0.0783 0.2525 0.4014 0.6426 0.8007 1.0378 1.0857 1.1934 1.2693 1.8038 1.9101 2.3266 2.3961 7.7316 7.9039 8.6012 8.7407 10.6691 10.8089 11.1844 11.2803 k = 0.4191 0.1401 0.6124 ( 2606 PWs) bands (ev): -8.4889 -8.4846 -0.3210 -0.3085 -0.0487 0.0734 0.2584 0.4112 0.6422 0.7915 1.0398 1.0812 1.1876 1.2639 1.8127 1.9173 2.3457 2.4108 7.6884 7.8398 8.5823 8.7310 10.7669 10.9243 11.2351 11.3436 k = 0.4118 0.1528 0.6124 ( 2607 PWs) bands (ev): -8.4893 -8.4851 -0.3276 -0.3139 -0.0428 0.0693 0.2638 0.4193 0.6435 0.7815 1.0417 1.0772 1.1822 1.2592 1.8205 1.9228 2.3643 2.4238 7.6491 7.7824 8.5672 8.7233 10.8612 11.0403 11.2827 11.4088 k = 0.4044 0.1656 0.6124 ( 2607 PWs) bands (ev): -8.4897 -8.4855 -0.3331 -0.3186 -0.0379 0.0661 0.2686 0.4257 0.6462 0.7712 1.0436 1.0739 1.1774 1.2554 1.8272 1.9268 2.3815 2.4347 7.6152 7.7332 8.5555 8.7174 10.9486 11.1515 11.3300 11.4765 k = 0.3971 0.1783 0.6124 ( 2607 PWs) bands (ev): -8.4900 -8.4859 -0.3374 -0.3224 -0.0341 0.0636 0.2726 0.4304 0.6502 0.7613 1.0453 1.0713 1.1733 1.2524 1.8325 1.9297 2.3964 2.4431 7.5880 7.6935 8.5467 8.7129 11.0246 11.2447 11.3880 11.5476 k = 0.3897 0.1910 0.6124 ( 2605 PWs) bands (ev): -8.4903 -8.4861 -0.3405 -0.3252 -0.0312 0.0619 0.2757 0.4336 0.6544 0.7527 1.0466 1.0694 1.1703 1.2502 1.8364 1.9316 2.4080 2.4489 7.5681 7.6643 8.5407 8.7098 11.0842 11.3011 11.4728 11.6206 k = 0.3824 0.2038 0.6124 ( 2608 PWs) bands (ev): -8.4904 -8.4863 -0.3424 -0.3269 -0.0295 0.0609 0.2776 0.4354 0.6579 0.7467 1.0475 1.0682 1.1683 1.2489 1.8387 1.9326 2.4155 2.4522 7.5560 7.6464 8.5372 8.7080 11.1224 11.3264 11.5749 11.6818 k = 0.3750 0.2165 0.6124 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.3750 0.2165 0.6124 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.3676 0.2123 0.6004 ( 2608 PWs) bands (ev): -8.4921 -8.4879 -0.3288 -0.3164 -0.0348 0.0540 0.2928 0.4222 0.6633 0.6990 1.0471 1.0509 1.1648 1.2622 1.8381 1.9385 2.4465 2.4837 7.5572 7.6542 8.6154 8.7955 11.0684 11.3060 11.5678 11.5809 k = 0.3603 0.2080 0.5884 ( 2608 PWs) bands (ev): -8.4941 -8.4898 -0.3152 -0.3062 -0.0408 0.0466 0.3091 0.4060 0.6537 0.6684 1.0363 1.0465 1.1629 1.2771 1.8378 1.9456 2.4766 2.5157 7.5608 7.6669 8.6892 8.8762 10.9936 11.2627 11.4788 11.4894 k = 0.3529 0.2038 0.5764 ( 2608 PWs) bands (ev): -8.4963 -8.4919 -0.3025 -0.2969 -0.0466 0.0385 0.3261 0.3877 0.6100 0.6740 1.0244 1.0458 1.1621 1.2931 1.8391 1.9545 2.5082 2.5490 7.5625 7.6778 8.7571 8.9486 10.9110 11.2001 11.3924 11.4013 k = 0.3456 0.1995 0.5643 ( 2604 PWs) bands (ev): -8.4988 -8.4944 -0.2910 -0.2886 -0.0521 0.0299 0.3420 0.3678 0.5699 0.6799 1.0152 1.0452 1.1627 1.3100 1.8421 1.9655 2.5409 2.5834 7.5618 7.6866 8.8190 9.0125 10.8218 11.1201 11.3087 11.3166 k = 0.3382 0.1953 0.5523 ( 2612 PWs) bands (ev): -8.5016 -8.4972 -0.2813 -0.2810 -0.0573 0.0210 0.3466 0.3531 0.5371 0.6856 1.0086 1.0445 1.1649 1.3276 1.8470 1.9785 2.5747 2.6187 7.5584 7.6928 8.8753 9.0681 10.7276 11.0276 11.2279 11.2351 k = 0.3309 0.1910 0.5403 ( 2612 PWs) bands (ev): -8.5047 -8.5004 -0.2751 -0.2728 -0.0617 0.0119 0.3245 0.3536 0.5175 0.6912 1.0042 1.0439 1.1693 1.3460 1.8542 1.9937 2.6095 2.6549 7.5521 7.6959 8.9267 9.1160 10.6299 10.9274 11.1500 11.1568 k = 0.3235 0.1868 0.5283 ( 2608 PWs) bands (ev): -8.5082 -8.5039 -0.2699 -0.2667 -0.0653 0.0026 0.3019 0.3390 0.5155 0.6965 1.0013 1.0435 1.1765 1.3649 1.8638 2.0112 2.6450 2.6917 7.5424 7.6954 8.9740 9.1574 10.5302 10.8229 11.0748 11.0816 k = 0.3162 0.1825 0.5163 ( 2604 PWs) bands (ev): -8.5121 -8.5078 -0.2657 -0.2630 -0.0678 -0.0067 0.2791 0.3123 0.5277 0.7015 0.9992 1.0431 1.1871 1.3845 1.8761 2.0312 2.6811 2.7290 7.5292 7.6909 9.0183 9.1939 10.4298 10.7163 11.0024 11.0093 k = 0.3088 0.1783 0.5043 ( 2602 PWs) bands (ev): -8.5163 -8.5121 -0.2624 -0.2617 -0.0692 -0.0161 0.2564 0.2797 0.5480 0.7062 0.9972 1.0429 1.2016 1.4049 1.8913 2.0535 2.7177 2.7666 7.5123 7.6820 9.0604 9.2268 10.3296 10.6092 10.9327 10.9399 k = 0.3015 0.1741 0.4923 ( 2608 PWs) bands (ev): -8.5209 -8.5167 -0.2628 -0.2601 -0.0695 -0.0254 0.2341 0.2450 0.5721 0.7107 0.9946 1.0428 1.2202 1.4260 1.9095 2.0784 2.7547 2.8045 7.4917 7.6684 9.1014 9.2577 10.2303 10.5027 10.8657 10.8733 k = 0.2941 0.1698 0.4803 ( 2606 PWs) bands (ev): -8.5259 -8.5218 -0.2661 -0.2588 -0.0688 -0.0347 0.2103 0.2122 0.5978 0.7150 0.9912 1.0429 1.2431 1.4482 1.9308 2.1057 2.7919 2.8426 7.4672 7.6499 9.1420 9.2879 10.1327 10.3974 10.8014 10.8093 k = 0.2868 0.1656 0.4683 ( 2606 PWs) bands (ev): -8.5313 -8.5273 -0.2712 -0.2583 -0.0674 -0.0438 0.1766 0.1911 0.6238 0.7193 0.9869 1.0430 1.2701 1.4717 1.9554 2.1356 2.8293 2.8808 7.4389 7.6262 9.1828 9.3184 10.0372 10.2940 10.7395 10.7480 k = 0.2794 0.1613 0.4563 ( 2608 PWs) bands (ev): -8.5370 -8.5332 -0.2778 -0.2586 -0.0656 -0.0529 0.1444 0.1708 0.6492 0.7237 0.9816 1.0433 1.3010 1.4968 1.9832 2.1679 2.8668 2.9188 7.4070 7.5974 9.2243 9.3500 9.9444 10.1930 10.6801 10.6892 k = 0.2721 0.1571 0.4443 ( 2616 PWs) bands (ev): -8.5432 -8.5394 -0.2855 -0.2598 -0.0637 -0.0618 0.1140 0.1513 0.6736 0.7281 0.9756 1.0435 1.3354 1.5238 2.0142 2.2026 2.9042 2.9567 7.3714 7.5635 9.2668 9.3832 9.8546 10.0948 10.6231 10.6327 k = 0.2647 0.1528 0.4323 ( 2618 PWs) bands (ev): -8.5497 -8.5461 -0.2939 -0.2617 -0.0706 -0.0618 0.0856 0.1328 0.6965 0.7326 0.9690 1.0436 1.3731 1.5530 2.0484 2.2398 2.9414 2.9944 7.3324 7.5247 9.3104 9.4182 9.7684 9.9998 10.5684 10.5785 k = 0.2574 0.1486 0.4203 ( 2624 PWs) bands (ev): -8.5565 -8.5531 -0.3026 -0.2642 -0.0793 -0.0603 0.0593 0.1150 0.7177 0.7372 0.9619 1.0435 1.4138 1.5846 2.0857 2.2792 2.9785 3.0318 7.2901 7.4811 9.3551 9.4550 9.6863 9.9084 10.5158 10.5264 k = 0.2500 0.1443 0.4082 ( 2622 PWs) bands (ev): -8.5638 -8.5605 -0.3113 -0.2674 -0.0878 -0.0592 0.0351 0.0982 0.7370 0.7420 0.9545 1.0431 1.4572 1.6189 2.1259 2.3209 3.0152 3.0689 7.2447 7.4330 9.4005 9.4921 9.6099 9.8211 10.4652 10.4763 k = 0.2426 0.1401 0.3962 ( 2618 PWs) bands (ev): -8.5713 -8.5682 -0.3199 -0.2710 -0.0961 -0.0587 0.0130 0.0821 0.7470 0.7545 0.9470 1.0424 1.5032 1.6559 2.1689 2.3647 3.0517 3.1054 7.1963 7.3806 9.4460 9.5099 9.5589 9.7386 10.4164 10.4281 k = 0.2353 0.1358 0.3842 ( 2612 PWs) bands (ev): -8.5792 -8.5763 -0.3280 -0.2751 -0.1043 -0.0588 -0.0071 0.0668 0.7522 0.7701 0.9395 1.0413 1.5515 1.6956 2.2145 2.4104 3.0877 3.1415 7.1452 7.3243 9.4552 9.4894 9.5865 9.6633 10.3695 10.3816 k = 0.2279 0.1316 0.3722 ( 2614 PWs) bands (ev): -8.5874 -8.5846 -0.3355 -0.2794 -0.1123 -0.0597 -0.0253 0.0523 0.7575 0.7840 0.9320 1.0397 1.6019 1.7381 2.2625 2.4579 3.1232 3.1770 7.0914 7.2642 9.3918 9.5181 9.6075 9.6285 10.3241 10.3367 k = 0.2206 0.1274 0.3602 ( 2620 PWs) bands (ev): -8.5958 -8.5932 -0.3424 -0.2838 -0.1202 -0.0614 -0.0418 0.0383 0.7629 0.7963 0.9247 1.0376 1.6544 1.7833 2.3127 2.5070 3.1581 3.2119 7.0351 7.2008 9.3320 9.4888 9.6141 9.6723 10.2803 10.2932 k = 0.2132 0.1231 0.3482 ( 2624 PWs) bands (ev): -8.6045 -8.6021 -0.3484 -0.2883 -0.1279 -0.0639 -0.0568 0.0250 0.7684 0.8073 0.9176 1.0350 1.7088 1.8310 2.3649 2.5575 3.1926 3.2462 6.9765 7.1342 9.2768 9.4310 9.6535 9.7164 10.2379 10.2512 k = 0.2059 0.1189 0.3362 ( 2620 PWs) bands (ev): -8.6134 -8.6111 -0.3536 -0.2926 -0.1354 -0.0703 -0.0671 0.0122 0.7741 0.8170 0.9109 1.0319 1.7651 1.8812 2.4188 2.6091 3.2264 3.2798 6.9155 7.0647 9.2267 9.3730 9.6969 9.7597 10.1970 10.2106 k = 0.1985 0.1146 0.3242 ( 2615 PWs) bands (ev): -8.6224 -8.6204 -0.3578 -0.2967 -0.1427 -0.0826 -0.0710 -0.0001 0.7799 0.8256 0.9046 1.0285 1.8231 1.9337 2.4742 2.6617 3.2596 3.3127 6.8522 6.9925 9.1818 9.3189 9.7396 9.8011 10.1575 10.1714 k = 0.1912 0.1104 0.3122 ( 2615 PWs) bands (ev): -8.6316 -8.6298 -0.3612 -0.3005 -0.1497 -0.0938 -0.0755 -0.0120 0.7858 0.8334 0.8988 1.0246 1.8829 1.9884 2.5308 2.7149 3.2921 3.3449 6.7869 6.9179 9.1423 9.2697 9.7796 9.8396 10.1196 10.1340 k = 0.1838 0.1061 0.3002 ( 2615 PWs) bands (ev): -8.6409 -8.6392 -0.3636 -0.3039 -0.1565 -0.1041 -0.0807 -0.0234 0.7917 0.8403 0.8935 1.0204 1.9442 2.0450 2.5883 2.7685 3.3240 3.3764 6.7195 6.8411 9.1082 9.2259 9.8154 9.8734 10.0837 10.0990 k = 0.1765 0.1019 0.2882 ( 2615 PWs) bands (ev): -8.6503 -8.6488 -0.3651 -0.3068 -0.1630 -0.1136 -0.0865 -0.0346 0.7976 0.8466 0.8887 1.0159 2.0072 2.1036 2.6464 2.8223 3.3552 3.4072 6.6502 6.7623 9.0796 9.1878 9.8451 9.9001 10.0509 10.0680 k = 0.1691 0.0976 0.2762 ( 2617 PWs) bands (ev): -8.6597 -8.6583 -0.3657 -0.3092 -0.1693 -0.1225 -0.0926 -0.0454 0.8035 0.8523 0.8845 1.0112 2.0716 2.1638 2.7048 2.8759 3.3858 3.4373 6.5789 6.6818 9.0565 9.1554 9.8658 9.9154 10.0230 10.0442 k = 0.1618 0.0934 0.2642 ( 2617 PWs) bands (ev): -8.6691 -8.6679 -0.3655 -0.3112 -0.1752 -0.1307 -0.0991 -0.0560 0.8094 0.8576 0.8808 1.0063 2.1374 2.2256 2.7634 2.9291 3.4158 3.4668 6.5059 6.5996 9.0388 9.1289 9.8735 9.9142 10.0032 10.0319 k = 0.1544 0.0891 0.2522 ( 2619 PWs) bands (ev): -8.6785 -8.6774 -0.3646 -0.3127 -0.1808 -0.1384 -0.1060 -0.0663 0.8153 0.8624 0.8777 1.0012 2.2045 2.2888 2.8218 2.9816 3.4451 3.4955 6.4312 6.5159 9.0266 9.1082 9.8658 9.8974 9.9934 10.0296 k = 0.1471 0.0849 0.2401 ( 2623 PWs) bands (ev): -8.6877 -8.6868 -0.3630 -0.3137 -0.1860 -0.1456 -0.1130 -0.0764 0.8211 0.8669 0.8752 0.9961 2.2727 2.3531 2.8797 3.0331 3.4738 3.5237 6.3548 6.4311 9.0198 9.0935 9.8460 9.8716 9.9895 10.0299 k = 0.1397 0.0807 0.2281 ( 2623 PWs) bands (ev): -8.6969 -8.6960 -0.3607 -0.3144 -0.1908 -0.1524 -0.1201 -0.0863 0.8268 0.8711 0.8732 0.9909 2.3419 2.4185 2.9371 3.0836 3.5019 3.5512 6.2770 6.3451 9.0182 9.0845 9.8199 9.8423 9.9858 10.0273 k = 0.1324 0.0764 0.2161 ( 2621 PWs) bands (ev): -8.7058 -8.7051 -0.3580 -0.3148 -0.1952 -0.1587 -0.1272 -0.0960 0.8323 0.8718 0.8750 0.9857 2.4120 2.4846 2.9937 3.1328 3.5295 3.5782 6.1978 6.2582 9.0218 9.0813 9.7911 9.8117 9.9784 10.0193 k = 0.1250 0.0722 0.2041 ( 2619 PWs) bands (ev): -8.7145 -8.7139 -0.3548 -0.3149 -0.1991 -0.1646 -0.1343 -0.1054 0.8377 0.8710 0.8786 0.9805 2.4825 2.5511 3.0494 3.1806 3.5565 3.6046 6.1173 6.1705 9.0302 9.0835 9.7614 9.7809 9.9658 10.0052 k = 0.1176 0.0679 0.1921 ( 2631 PWs) bands (ev): -8.7230 -8.7225 -0.3513 -0.3149 -0.2025 -0.1701 -0.1413 -0.1146 0.8429 0.8706 0.8820 0.9752 2.5532 2.6176 3.1043 3.2269 3.5831 3.6303 6.0358 6.0822 9.0434 9.0910 9.7319 9.7507 9.9478 9.9850 k = 0.1103 0.0637 0.1801 ( 2631 PWs) bands (ev): -8.7312 -8.7307 -0.3475 -0.3148 -0.2055 -0.1752 -0.1481 -0.1234 0.8478 0.8708 0.8851 0.9701 2.6238 2.6836 3.1583 3.2719 3.6090 3.6554 5.9534 5.9936 9.0609 9.1034 9.7030 9.7213 9.9248 9.9593 k = 0.1029 0.0594 0.1681 ( 2631 PWs) bands (ev): -8.7390 -8.7387 -0.3437 -0.3146 -0.2079 -0.1799 -0.1548 -0.1319 0.8525 0.8715 0.8881 0.9650 2.6937 2.7486 3.2118 3.3158 3.6344 3.6798 5.8703 5.9047 9.0824 9.1202 9.6751 9.6931 9.8975 9.9290 k = 0.0956 0.0552 0.1561 ( 2635 PWs) bands (ev): -8.7465 -8.7462 -0.3398 -0.3145 -0.2099 -0.1842 -0.1612 -0.1400 0.8569 0.8727 0.8907 0.9599 2.7622 2.8119 3.2649 3.3588 3.6592 3.7034 5.7867 5.8158 9.1073 9.1410 9.6485 9.6662 9.8669 9.8954 k = 0.0882 0.0509 0.1441 ( 2635 PWs) bands (ev): -8.7536 -8.7533 -0.3359 -0.3144 -0.2113 -0.1881 -0.1673 -0.1477 0.8609 0.8745 0.8932 0.9550 2.8288 2.8727 3.3180 3.4014 3.6833 3.7260 5.7029 5.7273 9.1351 9.1650 9.6235 9.6410 9.8343 9.8595 k = 0.0809 0.0467 0.1321 ( 2653 PWs) bands (ev): -8.7602 -8.7600 -0.3323 -0.3144 -0.2123 -0.1916 -0.1730 -0.1549 0.8645 0.8767 0.8953 0.9500 2.8924 2.9302 3.3716 3.4440 3.7065 3.7474 5.6193 5.6394 9.1648 9.1914 9.6007 9.6178 9.8008 9.8227 k = 0.0735 0.0425 0.1201 ( 2657 PWs) bands (ev): -8.7664 -8.7663 -0.3289 -0.3145 -0.2129 -0.1947 -0.1783 -0.1617 0.8679 0.8792 0.8973 0.9452 2.9522 2.9837 3.4260 3.4873 3.7288 3.7676 5.5364 5.5525 9.1956 9.2189 9.5804 9.5970 9.7675 9.7861 k = 0.0662 0.0382 0.1081 ( 2665 PWs) bands (ev): -8.7721 -8.7720 -0.3258 -0.3146 -0.2131 -0.1973 -0.1832 -0.1680 0.8711 0.8820 0.8990 0.9404 3.0073 3.0323 3.4815 3.5317 3.7499 3.7862 5.4545 5.4672 9.2260 9.2462 9.5635 9.5792 9.7353 9.7509 k = 0.0588 0.0340 0.0961 ( 2665 PWs) bands (ev): -8.7772 -8.7772 -0.3231 -0.3148 -0.2130 -0.1995 -0.1875 -0.1738 0.8743 0.8849 0.9005 0.9358 3.0568 3.0756 3.5378 3.5776 3.7697 3.8032 5.3745 5.3842 9.2546 9.2715 9.5510 9.5653 9.7053 9.7180 k = 0.0515 0.0297 0.0841 ( 2667 PWs) bands (ev): -8.7818 -8.7818 -0.3209 -0.3150 -0.2126 -0.2013 -0.1912 -0.1792 0.8774 0.8878 0.9017 0.9312 3.1001 3.1133 3.5945 3.6248 3.7881 3.8183 5.2972 5.3042 9.2795 9.2928 9.5440 9.5561 9.6779 9.6881 k = 0.0441 0.0255 0.0720 ( 2663 PWs) bands (ev): -8.7859 -8.7858 -0.3190 -0.3152 -0.2120 -0.2026 -0.1944 -0.1840 0.8806 0.8905 0.9026 0.9268 3.1368 3.1454 3.6506 3.6727 3.8048 3.8314 5.2236 5.2285 9.2989 9.3086 9.5432 9.5527 9.6539 9.6617 k = 0.0368 0.0212 0.0600 ( 2661 PWs) bands (ev): -8.7893 -8.7893 -0.3176 -0.3153 -0.2112 -0.2036 -0.1971 -0.1884 0.8839 0.8931 0.9033 0.9224 3.1669 3.1720 3.7045 3.7199 3.8196 3.8423 5.1553 5.1584 9.3121 9.3182 9.5485 9.5550 9.6334 9.6393 k = 0.0294 0.0170 0.0480 ( 2661 PWs) bands (ev): -8.7921 -8.7921 -0.3166 -0.3154 -0.2102 -0.2043 -0.1993 -0.1924 0.8873 0.8954 0.9036 0.9181 3.1907 3.1933 3.7542 3.7644 3.8324 3.8509 5.0941 5.0958 9.3193 9.3226 9.5578 9.5618 9.6166 9.6209 k = 0.0221 0.0127 0.0360 ( 2661 PWs) bands (ev): -8.7944 -8.7944 -0.3160 -0.3155 -0.2090 -0.2046 -0.2010 -0.1959 0.8908 0.8975 0.9036 0.9139 3.2086 3.2097 3.7974 3.8037 3.8431 3.8572 5.0423 5.0430 9.3221 9.3235 9.5688 9.5709 9.6036 9.6066 k = 0.0147 0.0085 0.0240 ( 2661 PWs) bands (ev): -8.7960 -8.7960 -0.3156 -0.3154 -0.2076 -0.2046 -0.2023 -0.1990 0.8944 0.8992 0.9034 0.9098 3.2209 3.2212 3.8313 3.8347 3.8515 3.8610 5.0023 5.0026 9.3224 9.3229 9.5786 9.5796 9.5945 9.5964 k = 0.0074 0.0042 0.0120 ( 2661 PWs) bands (ev): -8.7969 -8.7969 -0.3154 -0.3154 -0.2060 -0.2044 -0.2033 -0.2017 0.8981 0.9007 0.9028 0.9058 3.2281 3.2281 3.8532 3.8547 3.8576 3.8623 4.9770 4.9770 9.3219 9.3220 9.5853 9.5856 9.5892 9.5901 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -8.7972 -8.7972 -0.3153 -0.3153 -0.2039 -0.2039 -0.2039 -0.2039 0.9020 0.9020 0.9020 0.9020 3.2305 3.2305 3.8612 3.8612 3.8612 3.8612 4.9683 4.9683 9.3216 9.3216 9.5877 9.5877 9.5877 9.5877 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -8.7972 -8.7972 -0.3153 -0.3153 -0.2039 -0.2039 -0.2039 -0.2039 0.9020 0.9020 0.9020 0.9020 3.2305 3.2305 3.8612 3.8612 3.8612 3.8612 4.9683 4.9683 9.3216 9.3216 9.5877 9.5877 9.5877 9.5877 k = 0.0122 0.0070 0.0050 ( 2661 PWs) bands (ev): -8.7969 -8.7969 -0.3154 -0.3154 -0.2060 -0.2039 -0.2039 -0.2016 0.8979 0.9017 0.9017 0.9060 3.2280 3.2280 3.8535 3.8535 3.8575 3.8627 4.9773 4.9773 9.3220 9.3220 9.5856 9.5856 9.5890 9.5900 k = 0.0244 0.0141 0.0100 ( 2661 PWs) bands (ev): -8.7959 -8.7959 -0.3155 -0.3155 -0.2077 -0.2035 -0.2035 -0.1988 0.8941 0.9012 0.9012 0.9103 3.2207 3.2207 3.8314 3.8314 3.8518 3.8621 5.0035 5.0035 9.3228 9.3228 9.5797 9.5797 9.5937 9.5957 k = 0.0366 0.0211 0.0149 ( 2661 PWs) bands (ev): -8.7943 -8.7943 -0.3157 -0.3157 -0.2091 -0.2028 -0.2028 -0.1957 0.8904 0.9004 0.9004 0.9147 3.2082 3.2082 3.7972 3.7972 3.8441 3.8595 5.0446 5.0446 9.3236 9.3236 9.5709 9.5709 9.6018 9.6047 k = 0.0488 0.0282 0.0199 ( 2661 PWs) bands (ev): -8.7920 -8.7920 -0.3160 -0.3160 -0.2100 -0.2018 -0.2018 -0.1922 0.8869 0.8991 0.8991 0.9191 3.1902 3.1902 3.7543 3.7543 3.8343 3.8547 5.0978 5.0978 9.3233 9.3233 9.5612 9.5612 9.6132 9.6171 k = 0.0610 0.0352 0.0249 ( 2661 PWs) bands (ev): -8.7891 -8.7891 -0.3165 -0.3165 -0.2106 -0.2004 -0.2004 -0.1885 0.8836 0.8976 0.8976 0.9237 3.1660 3.1660 3.7059 3.7059 3.8226 3.8480 5.1603 5.1603 9.3205 9.3205 9.5529 9.5529 9.6277 9.6325 k = 0.0732 0.0422 0.0299 ( 2664 PWs) bands (ev): -8.7855 -8.7855 -0.3172 -0.3172 -0.2108 -0.1986 -0.1986 -0.1845 0.8806 0.8957 0.8957 0.9283 3.1350 3.1350 3.6552 3.6552 3.8091 3.8392 5.2295 5.2295 9.3140 9.3140 9.5483 9.5483 9.6451 9.6508 k = 0.0854 0.0493 0.0349 ( 2667 PWs) bands (ev): -8.7813 -8.7813 -0.3181 -0.3181 -0.2106 -0.1962 -0.1962 -0.1802 0.8778 0.8935 0.8935 0.9330 3.0967 3.0967 3.6047 3.6047 3.7938 3.8286 5.3034 5.3034 9.3031 9.3031 9.5493 9.5493 9.6653 9.6717 k = 0.0976 0.0563 0.0398 ( 2661 PWs) bands (ev): -8.7766 -8.7766 -0.3192 -0.3192 -0.2101 -0.1932 -0.1932 -0.1756 0.8753 0.8911 0.8911 0.9378 3.0507 3.0507 3.5562 3.5562 3.7769 3.8162 5.3802 5.3802 9.2883 9.2883 9.5563 9.5563 9.6878 9.6950 k = 0.1098 0.0634 0.0448 ( 2652 PWs) bands (ev): -8.7713 -8.7713 -0.3206 -0.3206 -0.2092 -0.1896 -0.1896 -0.1709 0.8731 0.8883 0.8883 0.9427 2.9970 2.9970 3.5110 3.5110 3.7584 3.8020 5.4587 5.4587 9.2710 9.2710 9.5690 9.5690 9.7124 9.7202 k = 0.1220 0.0704 0.0498 ( 2655 PWs) bands (ev): -8.7655 -8.7655 -0.3223 -0.3223 -0.2080 -0.1854 -0.1854 -0.1661 0.8713 0.8853 0.8853 0.9475 2.9362 2.9362 3.4694 3.4694 3.7386 3.7862 5.5376 5.5376 9.2531 9.2531 9.5864 9.5864 9.7386 9.7470 k = 0.1341 0.0774 0.0548 ( 2655 PWs) bands (ev): -8.7592 -8.7592 -0.3242 -0.3242 -0.2065 -0.1805 -0.1805 -0.1611 0.8698 0.8819 0.8819 0.9525 2.8692 2.8692 3.4314 3.4314 3.7174 3.7689 5.6160 5.6160 9.2364 9.2364 9.6074 9.6074 9.7661 9.7751 k = 0.1463 0.0845 0.0597 ( 2643 PWs) bands (ev): -8.7524 -8.7524 -0.3262 -0.3262 -0.2046 -0.1749 -0.1749 -0.1559 0.8688 0.8784 0.8784 0.9575 2.7971 2.7971 3.3964 3.3964 3.6951 3.7502 5.6931 5.6931 9.2226 9.2226 9.6310 9.6310 9.7945 9.8039 k = 0.1585 0.0915 0.0647 ( 2643 PWs) bands (ev): -8.7451 -8.7451 -0.3285 -0.3285 -0.2025 -0.1686 -0.1686 -0.1508 0.8681 0.8746 0.8746 0.9626 2.7211 2.7211 3.3640 3.3640 3.6718 3.7302 5.7680 5.7680 9.2130 9.2130 9.6563 9.6563 9.8231 9.8330 k = 0.1707 0.0986 0.0697 ( 2632 PWs) bands (ev): -8.7375 -8.7375 -0.3308 -0.3308 -0.2001 -0.1617 -0.1617 -0.1456 0.8680 0.8706 0.8706 0.9677 2.6421 2.6421 3.3335 3.3335 3.6477 3.7091 5.8401 5.8401 9.2089 9.2089 9.6826 9.6826 9.8517 9.8618 k = 0.1829 0.1056 0.0747 ( 2632 PWs) bands (ev): -8.7296 -8.7296 -0.3332 -0.3332 -0.1975 -0.1541 -0.1541 -0.1404 0.8663 0.8663 0.8683 0.9728 2.5611 2.5611 3.3044 3.3044 3.6228 3.6869 5.9088 5.9088 9.2110 9.2110 9.7093 9.7093 9.8796 9.8900 k = 0.1951 0.1127 0.0797 ( 2632 PWs) bands (ev): -8.7213 -8.7213 -0.3355 -0.3355 -0.1946 -0.1459 -0.1459 -0.1353 0.8618 0.8618 0.8691 0.9778 2.4789 2.4789 3.2765 3.2765 3.5973 3.6639 5.9735 5.9735 9.2202 9.2202 9.7357 9.7357 9.9065 9.9171 k = 0.2073 0.1197 0.0846 ( 2629 PWs) bands (ev): -8.7128 -8.7128 -0.3377 -0.3377 -0.1915 -0.1370 -0.1370 -0.1304 0.8570 0.8570 0.8704 0.9829 2.3961 2.3961 3.2495 3.2495 3.5715 3.6401 6.0338 6.0338 9.2371 9.2371 9.7614 9.7614 9.9318 9.9425 k = 0.2195 0.1267 0.0896 ( 2623 PWs) bands (ev): -8.7040 -8.7040 -0.3397 -0.3397 -0.1882 -0.1276 -0.1276 -0.1255 0.8521 0.8521 0.8723 0.9879 2.3132 2.3132 3.2232 3.2232 3.5453 3.6158 6.0893 6.0893 9.2620 9.2620 9.7859 9.7859 9.9552 9.9660 k = 0.2317 0.1338 0.0946 ( 2626 PWs) bands (ev): -8.6951 -8.6951 -0.3415 -0.3415 -0.1848 -0.1209 -0.1177 -0.1177 0.8468 0.8468 0.8747 0.9928 2.2306 2.2306 3.1976 3.1976 3.5191 3.5909 6.1398 6.1398 9.2951 9.2951 9.8088 9.8088 9.9763 9.9871 k = 0.2439 0.1408 0.0996 ( 2626 PWs) bands (ev): -8.6861 -8.6861 -0.3429 -0.3429 -0.1812 -0.1165 -0.1072 -0.1072 0.8413 0.8413 0.8777 0.9977 2.1489 2.1489 3.1725 3.1725 3.4929 3.5657 6.1851 6.1851 9.3364 9.3364 9.8298 9.8298 9.9949 10.0057 k = 0.2561 0.1479 0.1046 ( 2632 PWs) bands (ev): -8.6770 -8.6770 -0.3441 -0.3441 -0.1775 -0.1124 -0.0963 -0.0963 0.8354 0.8354 0.8812 1.0024 2.0684 2.0684 3.1479 3.1479 3.4669 3.5403 6.2253 6.2253 9.3858 9.3858 9.8487 9.8487 10.0107 10.0214 k = 0.2683 0.1549 0.1095 ( 2617 PWs) bands (ev): -8.6679 -8.6679 -0.3448 -0.3448 -0.1736 -0.1084 -0.0848 -0.0848 0.8293 0.8293 0.8854 1.0071 1.9894 1.9894 3.1240 3.1240 3.4412 3.5148 6.2604 6.2604 9.4430 9.4430 9.8653 9.8653 10.0238 10.0344 k = 0.2805 0.1619 0.1145 ( 2623 PWs) bands (ev): -8.6589 -8.6589 -0.3451 -0.3451 -0.1697 -0.1049 -0.0730 -0.0730 0.8227 0.8227 0.8900 1.0115 1.9123 1.9123 3.1006 3.1006 3.4160 3.4894 6.2908 6.2908 9.5073 9.5073 9.8795 9.8795 10.0341 10.0445 k = 0.2927 0.1690 0.1195 ( 2623 PWs) bands (ev): -8.6500 -8.6500 -0.3449 -0.3449 -0.1657 -0.1017 -0.0607 -0.0607 0.8157 0.8157 0.8952 1.0157 1.8373 1.8373 3.0779 3.0779 3.3914 3.4641 6.3165 6.3165 9.5780 9.5780 9.8915 9.8915 10.0418 10.0519 k = 0.3049 0.1760 0.1245 ( 2623 PWs) bands (ev): -8.6412 -8.6412 -0.3443 -0.3443 -0.1616 -0.0988 -0.0479 -0.0479 0.8081 0.8081 0.9009 1.0196 1.7650 1.7650 3.0560 3.0560 3.3675 3.4392 6.3382 6.3382 9.6543 9.6543 9.9013 9.9013 10.0469 10.0568 k = 0.3171 0.1831 0.1294 ( 2611 PWs) bands (ev): -8.6326 -8.6326 -0.3432 -0.3432 -0.1575 -0.0963 -0.0347 -0.0347 0.8000 0.8000 0.9071 1.0233 1.6954 1.6954 3.0348 3.0348 3.3446 3.4148 6.3560 6.3560 9.7349 9.7349 9.9095 9.9095 10.0498 10.0593 k = 0.3293 0.1901 0.1344 ( 2605 PWs) bands (ev): -8.6243 -8.6243 -0.3418 -0.3418 -0.1534 -0.0942 -0.0212 -0.0212 0.7910 0.7910 0.9138 1.0266 1.6291 1.6291 3.0145 3.0145 3.3227 3.3909 6.3705 6.3705 9.8173 9.8173 9.9177 9.9177 10.0506 10.0598 k = 0.3415 0.1971 0.1394 ( 2605 PWs) bands (ev): -8.6162 -8.6162 -0.3399 -0.3399 -0.1493 -0.0925 -0.0073 -0.0073 0.7812 0.7812 0.9208 1.0295 1.5663 1.5663 2.9952 2.9952 3.3020 3.3677 6.3820 6.3820 9.8877 9.8877 9.9387 9.9387 10.0498 10.0586 k = 0.3537 0.2042 0.1444 ( 2611 PWs) bands (ev): -8.6086 -8.6086 -0.3377 -0.3377 -0.1452 -0.0912 0.0070 0.0070 0.7704 0.7704 0.9281 1.0320 1.5074 1.5074 2.9768 2.9768 3.2825 3.3454 6.3910 6.3910 9.9087 9.9087 10.0091 10.0091 10.0476 10.0559 k = 0.3659 0.2112 0.1494 ( 2611 PWs) bands (ev): -8.6014 -8.6014 -0.3352 -0.3352 -0.1411 -0.0903 0.0215 0.0215 0.7586 0.7586 0.9357 1.0340 1.4527 1.4527 2.9596 2.9596 3.2644 3.3240 6.3979 6.3979 9.9124 9.9124 10.0443 10.0521 10.0956 10.0956 k = 0.3780 0.2183 0.1543 ( 2605 PWs) bands (ev): -8.5946 -8.5946 -0.3325 -0.3325 -0.1371 -0.0897 0.0363 0.0363 0.7456 0.7456 0.9435 1.0355 1.4027 1.4027 2.9435 2.9435 3.2479 3.3037 6.4030 6.4030 9.9130 9.9130 10.0403 10.0475 10.1830 10.1830 k = 0.3902 0.2253 0.1593 ( 2599 PWs) bands (ev): -8.5883 -8.5883 -0.3297 -0.3297 -0.1331 -0.0895 0.0512 0.0512 0.7315 0.7315 0.9514 1.0364 1.3576 1.3576 2.9288 2.9288 3.2329 3.2845 6.4067 6.4067 9.9121 9.9121 10.0358 10.0424 10.2684 10.2684 k = 0.4024 0.2323 0.1643 ( 2599 PWs) bands (ev): -8.5826 -8.5826 -0.3268 -0.3268 -0.1292 -0.0897 0.0661 0.0661 0.7165 0.7165 0.9594 1.0368 1.3174 1.3174 2.9153 2.9153 3.2197 3.2667 6.4093 6.4093 9.9105 9.9105 10.0312 10.0371 10.3499 10.3499 k = 0.4146 0.2394 0.1693 ( 2596 PWs) bands (ev): -8.5774 -8.5774 -0.3240 -0.3240 -0.1254 -0.0903 0.0807 0.0807 0.7007 0.7007 0.9673 1.0364 1.2825 1.2825 2.9033 2.9033 3.2082 3.2503 6.4110 6.4110 9.9085 9.9085 10.0265 10.0318 10.4260 10.4260 k = 0.4268 0.2464 0.1743 ( 2596 PWs) bands (ev): -8.5729 -8.5729 -0.3213 -0.3213 -0.1218 -0.0912 0.0949 0.0949 0.6847 0.6847 0.9751 1.0355 1.2527 1.2527 2.8927 2.8927 3.1986 3.2353 6.4120 6.4120 9.9063 9.9063 10.0221 10.0267 10.4953 10.4953 k = 0.4390 0.2535 0.1792 ( 2593 PWs) bands (ev): -8.5690 -8.5690 -0.3189 -0.3189 -0.1182 -0.0924 0.1081 0.1081 0.6690 0.6690 0.9828 1.0338 1.2280 1.2280 2.8836 2.8836 3.1908 3.2220 6.4126 6.4126 9.9041 9.9041 10.0181 10.0220 10.5563 10.5563 k = 0.4512 0.2605 0.1842 ( 2596 PWs) bands (ev): -8.5658 -8.5658 -0.3167 -0.3167 -0.1147 -0.0939 0.1201 0.1201 0.6544 0.6544 0.9901 1.0314 1.2083 1.2083 2.8762 2.8762 3.1851 3.2103 6.4128 6.4128 9.9020 9.9020 10.0148 10.0179 10.6079 10.6079 k = 0.4634 0.2676 0.1892 ( 2605 PWs) bands (ev): -8.5632 -8.5632 -0.3150 -0.3150 -0.1115 -0.0957 0.1302 0.1302 0.6418 0.6418 0.9970 1.0283 1.1932 1.1932 2.8703 2.8703 3.1813 3.2004 6.4129 6.4129 9.9003 9.9003 10.0121 10.0145 10.6491 10.6491 k = 0.4756 0.2746 0.1942 ( 2614 PWs) bands (ev): -8.5614 -8.5614 -0.3137 -0.3137 -0.1084 -0.0978 0.1380 0.1380 0.6319 0.6319 1.0036 1.0246 1.1826 1.1826 2.8661 2.8661 3.1795 3.1924 6.4129 6.4129 9.8991 9.8991 10.0103 10.0118 10.6791 10.6791 k = 0.4878 0.2816 0.1991 ( 2608 PWs) bands (ev): -8.5603 -8.5603 -0.3129 -0.3129 -0.1054 -0.1001 0.1429 0.1429 0.6257 0.6257 1.0097 1.0202 1.1764 1.1764 2.8635 2.8635 3.1797 3.1862 6.4128 6.4128 9.8983 9.8983 10.0093 10.0101 10.6973 10.6973 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -8.5600 -8.5600 -0.3127 -0.3127 -0.1026 -0.1026 0.1446 0.1446 0.6236 0.6236 1.0153 1.0153 1.1743 1.1743 2.8627 2.8627 3.1820 3.1820 6.4128 6.4128 9.8980 9.8980 10.0092 10.0092 10.7035 10.7035 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -8.5600 -8.5600 -0.3127 -0.3127 -0.1026 -0.1026 0.1446 0.1446 0.6236 0.6236 1.0153 1.0153 1.1743 1.1743 2.8627 2.8627 3.1820 3.1820 6.4128 6.4128 9.8980 9.8980 10.0092 10.0092 10.7035 10.7035 k = 0.5043 0.2762 0.2112 ( 2608 PWs) bands (ev): -8.5599 -8.5597 -0.3143 -0.3105 -0.1025 -0.1024 0.1431 0.1466 0.6225 0.6248 1.0153 1.0153 1.1708 1.1778 2.8555 2.8653 3.1789 3.1789 6.4124 6.4241 9.8953 9.8967 10.0069 10.0070 10.7044 10.7054 k = 0.5086 0.2638 0.2182 ( 2611 PWs) bands (ev): -8.5596 -8.5590 -0.3153 -0.3077 -0.1020 -0.1019 0.1422 0.1492 0.6214 0.6261 1.0155 1.0155 1.1674 1.1812 2.8437 2.8634 3.1696 3.1698 6.4228 6.4462 9.8864 9.8890 10.0029 10.0035 10.7073 10.7099 k = 0.5129 0.2513 0.2252 ( 2610 PWs) bands (ev): -8.5589 -8.5581 -0.3156 -0.3045 -0.1013 -0.1008 0.1418 0.1523 0.6204 0.6275 1.0159 1.0159 1.1640 1.1848 2.8272 2.8568 3.1546 3.1553 6.4437 6.4786 9.8659 9.8696 10.0039 10.0057 10.7109 10.7160 k = 0.5172 0.2389 0.2323 ( 2602 PWs) bands (ev): -8.5578 -8.5568 -0.3153 -0.3009 -0.1004 -0.0992 0.1421 0.1560 0.6194 0.6292 1.0164 1.0165 1.1606 1.1885 2.8060 2.8454 3.1346 3.1359 6.4745 6.5207 9.8314 9.8363 10.0147 10.0180 10.7133 10.7224 k = 0.5216 0.2265 0.2393 ( 2601 PWs) bands (ev): -8.5565 -8.5552 -0.3144 -0.2970 -0.0993 -0.0971 0.1431 0.1602 0.6183 0.6310 1.0171 1.0172 1.1571 1.1922 2.7799 2.8290 3.1103 3.1125 6.5144 6.5716 9.7851 9.7920 10.0350 10.0399 10.7132 10.7277 k = 0.5259 0.2140 0.2464 ( 2602 PWs) bands (ev): -8.5548 -8.5533 -0.3129 -0.2929 -0.0982 -0.0944 0.1448 0.1651 0.6172 0.6330 1.0178 1.0180 1.1538 1.1960 2.7489 2.8074 3.0828 3.0860 6.5626 6.6303 9.7307 9.7402 10.0633 10.0696 10.7095 10.7311 k = 0.5302 0.2016 0.2534 ( 2608 PWs) bands (ev): -8.5529 -8.5511 -0.3109 -0.2888 -0.0970 -0.0910 0.1473 0.1707 0.6158 0.6352 1.0187 1.0189 1.1504 1.2000 2.7131 2.7803 3.0533 3.0572 6.6179 6.6959 9.6710 9.6840 10.0984 10.1059 10.7019 10.7320 k = 0.5345 0.1891 0.2604 ( 2608 PWs) bands (ev): -8.5507 -8.5486 -0.3084 -0.2848 -0.0959 -0.0870 0.1507 0.1770 0.6144 0.6376 1.0197 1.0200 1.1471 1.2042 2.6728 2.7477 3.0227 3.0268 6.6792 6.7672 9.6083 9.6255 10.1396 10.1482 10.6903 10.7304 k = 0.5388 0.1767 0.2675 ( 2604 PWs) bands (ev): -8.5482 -8.5459 -0.3056 -0.2811 -0.0947 -0.0822 0.1550 0.1841 0.6128 0.6402 1.0208 1.0213 1.1440 1.2086 2.6283 2.7099 2.9918 2.9953 6.7454 6.8428 9.5442 9.5663 10.1863 10.1959 10.6752 10.7268 k = 0.5431 0.1642 0.2745 ( 2605 PWs) bands (ev): -8.5455 -8.5430 -0.3025 -0.2776 -0.0935 -0.0768 0.1604 0.1921 0.6111 0.6429 1.0220 1.0225 1.1411 1.2132 2.5803 2.6672 2.9611 2.9632 6.8151 6.9216 9.4797 9.5077 10.2380 10.2483 10.6575 10.7217 k = 0.5474 0.1518 0.2816 ( 2605 PWs) bands (ev): -8.5426 -8.5399 -0.2993 -0.2747 -0.0923 -0.0707 0.1669 0.2008 0.6092 0.6458 1.0232 1.0239 1.1384 1.2180 2.5292 2.6206 2.9307 2.9308 6.8871 7.0021 9.4160 9.4509 10.2944 10.3049 10.6383 10.7162 k = 0.5517 0.1394 0.2886 ( 2603 PWs) bands (ev): -8.5394 -8.5366 -0.2961 -0.2724 -0.0911 -0.0640 0.1744 0.2104 0.6071 0.6488 1.0246 1.0252 1.1361 1.2231 2.4758 2.5707 2.8981 2.9006 6.9602 7.0831 9.3537 9.3966 10.3548 10.3644 10.6196 10.7115 k = 0.5560 0.1269 0.2956 ( 2605 PWs) bands (ev): -8.5362 -8.5331 -0.2930 -0.2707 -0.0897 -0.0567 0.1831 0.2209 0.6050 0.6518 1.0260 1.0264 1.1341 1.2283 2.4209 2.5186 2.8653 2.8709 7.0329 7.1630 9.2933 9.3454 10.4186 10.4245 10.6048 10.7089 k = 0.5603 0.1145 0.3027 ( 2605 PWs) bands (ev): -8.5328 -8.5296 -0.2903 -0.2698 -0.0882 -0.0490 0.1929 0.2323 0.6029 0.6547 1.0273 1.0275 1.1328 1.2339 2.3651 2.4652 2.8325 2.8414 7.1042 7.2405 9.2353 9.2980 10.4774 10.4846 10.6026 10.7105 k = 0.5647 0.1020 0.3097 ( 2605 PWs) bands (ev): -8.5293 -8.5259 -0.2880 -0.2695 -0.0863 -0.0408 0.2037 0.2444 0.6009 0.6576 1.0284 1.0288 1.1321 1.2395 2.3092 2.4112 2.7998 2.8120 7.1727 7.3141 9.1798 9.2544 10.5063 10.5508 10.6309 10.7192 k = 0.5690 0.0896 0.3167 ( 2605 PWs) bands (ev): -8.5258 -8.5222 -0.2864 -0.2701 -0.0841 -0.0323 0.2153 0.2574 0.5992 0.6604 1.0291 1.0302 1.1322 1.2453 2.2538 2.3575 2.7672 2.7827 7.2373 7.3823 9.1270 9.2147 10.5120 10.6127 10.6901 10.7402 k = 0.5733 0.0771 0.3238 ( 2606 PWs) bands (ev): -8.5222 -8.5185 -0.2855 -0.2713 -0.0815 -0.0237 0.2276 0.2710 0.5980 0.6630 1.0295 1.0317 1.1330 1.2511 2.1995 2.3048 2.7348 2.7536 7.2971 7.4440 9.0768 9.1786 10.5133 10.6636 10.7628 10.7812 k = 0.5776 0.0647 0.3308 ( 2600 PWs) bands (ev): -8.5187 -8.5149 -0.2855 -0.2732 -0.0784 -0.0150 0.2401 0.2853 0.5976 0.6654 1.0296 1.0332 1.1347 1.2567 2.1471 2.2537 2.7028 2.7247 7.3510 7.4983 9.0289 9.1454 10.5193 10.7039 10.8411 10.8424 k = 0.5819 0.0523 0.3379 ( 2603 PWs) bands (ev): -8.5152 -8.5112 -0.2865 -0.2758 -0.0748 -0.0064 0.2525 0.3001 0.5984 0.6673 1.0297 1.0347 1.1370 1.2620 2.0970 2.2048 2.6712 2.6960 7.3985 7.5443 8.9830 9.1140 10.5338 10.7422 10.9154 10.9223 k = 0.5862 0.0398 0.3449 ( 2603 PWs) bands (ev): -8.5118 -8.5077 -0.2884 -0.2790 -0.0707 0.0021 0.2643 0.3152 0.6007 0.6689 1.0297 1.0361 1.1401 1.2668 2.0498 2.1587 2.6403 2.6677 7.4393 7.5819 8.9386 9.0834 10.5588 10.7851 10.9937 11.0051 k = 0.5905 0.0274 0.3519 ( 2605 PWs) bands (ev): -8.5084 -8.5043 -0.2914 -0.2827 -0.0662 0.0104 0.2750 0.3307 0.6052 0.6699 1.0300 1.0376 1.1435 1.2707 2.0062 2.1158 2.6101 2.6399 7.4732 7.6112 8.8952 9.0522 10.5956 10.8355 11.0744 11.0884 k = 0.5948 0.0149 0.3590 ( 2601 PWs) bands (ev): -8.5053 -8.5011 -0.2953 -0.2870 -0.0614 0.0185 0.2838 0.3462 0.6122 0.6704 1.0307 1.0391 1.1473 1.2736 1.9667 2.0765 2.5809 2.6127 7.5004 7.6327 8.8523 9.0194 10.6446 10.8941 11.1555 11.1713 k = 0.5991 0.0025 0.3660 ( 2601 PWs) bands (ev): -8.5023 -8.4981 -0.3001 -0.2917 -0.0564 0.0262 0.2905 0.3616 0.6223 0.6703 1.0321 1.0405 1.1511 1.2751 1.9320 2.0415 2.5527 2.5863 7.5213 7.6472 8.8093 8.9840 10.7052 10.9605 11.2361 11.2530 k = 0.6034-0.0100 0.3731 ( 2600 PWs) bands (ev): -8.4996 -8.4954 -0.3058 -0.2969 -0.0513 0.0334 0.2946 0.3766 0.6356 0.6696 1.0345 1.0420 1.1548 1.2749 1.9023 2.0109 2.5259 2.5609 7.5365 7.6556 8.7659 8.9455 10.7760 11.0334 11.3151 11.3327 k = 0.6078-0.0224 0.3801 ( 2600 PWs) bands (ev): -8.4971 -8.4929 -0.3122 -0.3024 -0.0463 0.0401 0.2959 0.3911 0.6522 0.6682 1.0381 1.0434 1.1582 1.2728 1.8783 1.9851 2.5006 2.5365 7.5467 7.6590 8.7217 8.9037 10.8544 11.1102 11.3918 11.4095 k = 0.6121-0.0348 0.3871 ( 2602 PWs) bands (ev): -8.4949 -8.4907 -0.3192 -0.3083 -0.0414 0.0463 0.2947 0.4046 0.6662 0.6718 1.0432 1.0448 1.1612 1.2688 1.8600 1.9643 2.4769 2.5133 7.5526 7.6582 8.6767 8.8586 10.9365 11.1863 11.4654 11.4826 k = 0.6164-0.0473 0.3942 ( 2606 PWs) bands (ev): -8.4931 -8.4889 -0.3267 -0.3144 -0.0368 0.0518 0.2910 0.4169 0.6639 0.6941 1.0460 1.0498 1.1637 1.2631 1.8476 1.9487 2.4551 2.4916 7.5549 7.6544 8.6306 8.8106 11.0163 11.2549 11.5355 11.5516 k = 0.6207-0.0597 0.4012 ( 2606 PWs) bands (ev): -8.4916 -8.4874 -0.3347 -0.3208 -0.0326 0.0565 0.2854 0.4275 0.6615 0.7185 1.0471 1.0580 1.1657 1.2561 1.8409 1.9383 2.4355 2.4715 7.5545 7.6482 8.5837 8.7601 11.0858 11.3067 11.6007 11.6162 k = 0.6250-0.0722 0.4082 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.6250-0.0722 0.4082 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.6176-0.0679 0.4203 ( 2608 PWs) bands (ev): -8.4904 -8.4863 -0.3424 -0.3269 -0.0295 0.0609 0.2776 0.4354 0.6579 0.7467 1.0475 1.0682 1.1683 1.2489 1.8387 1.9326 2.4155 2.4522 7.5560 7.6464 8.5372 8.7080 11.1224 11.3264 11.5749 11.6818 k = 0.6103-0.0637 0.4323 ( 2605 PWs) bands (ev): -8.4903 -8.4861 -0.3405 -0.3252 -0.0312 0.0619 0.2757 0.4336 0.6544 0.7527 1.0466 1.0694 1.1703 1.2502 1.8364 1.9316 2.4080 2.4489 7.5681 7.6643 8.5407 8.7098 11.0842 11.3011 11.4728 11.6206 k = 0.6029-0.0594 0.4443 ( 2607 PWs) bands (ev): -8.4900 -8.4859 -0.3374 -0.3224 -0.0341 0.0636 0.2726 0.4304 0.6502 0.7613 1.0453 1.0713 1.1733 1.2524 1.8325 1.9297 2.3964 2.4431 7.5880 7.6935 8.5467 8.7129 11.0246 11.2447 11.3880 11.5476 k = 0.5956-0.0552 0.4563 ( 2607 PWs) bands (ev): -8.4897 -8.4855 -0.3331 -0.3186 -0.0379 0.0661 0.2686 0.4257 0.6462 0.7712 1.0436 1.0739 1.1774 1.2554 1.8272 1.9268 2.3815 2.4347 7.6152 7.7332 8.5555 8.7174 10.9486 11.1515 11.3300 11.4765 k = 0.5882-0.0509 0.4683 ( 2607 PWs) bands (ev): -8.4893 -8.4851 -0.3276 -0.3139 -0.0428 0.0693 0.2638 0.4193 0.6435 0.7815 1.0417 1.0772 1.1822 1.2592 1.8205 1.9228 2.3643 2.4238 7.6491 7.7824 8.5672 8.7233 10.8612 11.0403 11.2827 11.4088 k = 0.5809-0.0467 0.4803 ( 2606 PWs) bands (ev): -8.4889 -8.4846 -0.3210 -0.3085 -0.0487 0.0734 0.2584 0.4112 0.6422 0.7915 1.0398 1.0812 1.1876 1.2639 1.8127 1.9173 2.3457 2.4108 7.6884 7.8398 8.5823 8.7310 10.7669 10.9243 11.2351 11.3436 k = 0.5735-0.0425 0.4923 ( 2606 PWs) bands (ev): -8.4884 -8.4840 -0.3134 -0.3024 -0.0555 0.0783 0.2525 0.4014 0.6426 0.8007 1.0378 1.0857 1.1934 1.2693 1.8038 1.9101 2.3266 2.3961 7.7316 7.9039 8.6012 8.7407 10.6691 10.8089 11.1844 11.2803 k = 0.5662-0.0382 0.5043 ( 2613 PWs) bands (ev): -8.4878 -8.4834 -0.3049 -0.2960 -0.0631 0.0842 0.2465 0.3902 0.6445 0.8087 1.0359 1.0907 1.1994 1.2754 1.7941 1.9011 2.3081 2.3803 7.7772 7.9726 8.6245 8.7530 10.5703 10.6964 11.1307 11.2187 k = 0.5588-0.0340 0.5163 ( 2613 PWs) bands (ev): -8.4872 -8.4828 -0.2958 -0.2891 -0.0714 0.0912 0.2404 0.3778 0.6477 0.8154 1.0342 1.0959 1.2054 1.2820 1.7840 1.8902 2.2911 2.3639 7.8230 8.0439 8.6527 8.7684 10.4723 10.5888 11.0750 11.1590 k = 0.5515-0.0297 0.5283 ( 2611 PWs) bands (ev): -8.4866 -8.4821 -0.2867 -0.2816 -0.0802 0.0992 0.2345 0.3645 0.6520 0.8207 1.0327 1.1013 1.2113 1.2888 1.7739 1.8773 2.2763 2.3473 7.8671 8.1147 8.6860 8.7876 10.3767 10.4878 11.0187 11.1015 k = 0.5441-0.0255 0.5403 ( 2605 PWs) bands (ev): -8.4860 -8.4814 -0.2791 -0.2724 -0.0896 0.1083 0.2290 0.3506 0.6570 0.8244 1.0314 1.1065 1.2170 1.2955 1.7642 1.8629 2.2642 2.3312 7.9077 8.1818 8.7244 8.8112 10.2851 10.3952 10.9633 11.0469 k = 0.5368-0.0212 0.5523 ( 2610 PWs) bands (ev): -8.4855 -8.4808 -0.2730 -0.2620 -0.0992 0.1181 0.2242 0.3363 0.6624 0.8267 1.0303 1.1114 1.2224 1.3016 1.7555 1.8474 2.2553 2.3158 7.9431 8.2418 8.7671 8.8392 10.1994 10.3129 10.9107 10.9959 k = 0.5294-0.0170 0.5643 ( 2606 PWs) bands (ev): -8.4850 -8.4803 -0.2679 -0.2514 -0.1087 0.1283 0.2205 0.3220 0.6678 0.8277 1.0295 1.1156 1.2274 1.3067 1.7485 1.8316 2.2495 2.3017 7.9724 8.2917 8.8120 8.8706 10.1223 10.2428 10.8625 10.9497 k = 0.5221-0.0127 0.5764 ( 2606 PWs) bands (ev): -8.4845 -8.4798 -0.2639 -0.2413 -0.1177 0.1381 0.2186 0.3081 0.6729 0.8276 1.0288 1.1190 1.2318 1.3104 1.7437 1.8166 2.2468 2.2889 7.9949 8.3297 8.8553 8.9031 10.0570 10.1870 10.8209 10.9097 k = 0.5147-0.0085 0.5884 ( 2602 PWs) bands (ev): -8.4842 -8.4794 -0.2610 -0.2326 -0.1255 0.1461 0.2191 0.2953 0.6772 0.8270 1.0284 1.1213 1.2357 1.3126 1.7412 1.8036 2.2469 2.2780 8.0106 8.3556 8.8910 8.9333 10.0073 10.1471 10.7880 10.8777 k = 0.5074-0.0042 0.6004 ( 2608 PWs) bands (ev): -8.4840 -8.4792 -0.2592 -0.2265 -0.1310 0.1510 0.2219 0.2850 0.6802 0.8261 1.0281 1.1226 1.2384 1.3133 1.7406 1.7942 2.2491 2.2695 8.0197 8.3700 8.9140 8.9559 9.9768 10.1239 10.7662 10.8562 k = 0.5000 0.0000 0.6124 ( 2608 PWs) bands (ev): -8.4839 -8.4791 -0.2586 -0.2242 -0.1330 0.1525 0.2240 0.2806 0.6813 0.8257 1.0280 1.1230 1.2395 1.3134 1.7408 1.7906 2.2509 2.2656 8.0226 8.3745 8.9218 8.9645 9.9670 10.1168 10.7583 10.8483 k = 0.5000 0.0000 0.6124 ( 2608 PWs) bands (ev): -8.4839 -8.4791 -0.2586 -0.2242 -0.1330 0.1525 0.2240 0.2806 0.6813 0.8257 1.0280 1.1230 1.2395 1.3134 1.7408 1.7906 2.2509 2.2656 8.0226 8.3745 8.9218 8.9645 9.9670 10.1168 10.7583 10.8483 k = 0.5000 0.0085 0.6004 ( 2608 PWs) bands (ev): -8.4841 -8.4793 -0.2586 -0.2245 -0.1328 0.1494 0.2263 0.2813 0.6805 0.8244 1.0280 1.1219 1.2378 1.3142 1.7393 1.7968 2.2479 2.2730 8.0202 8.3709 8.9227 8.9662 9.9621 10.1105 10.7686 10.8607 k = 0.5000 0.0170 0.5884 ( 2604 PWs) bands (ev): -8.4846 -8.4798 -0.2586 -0.2251 -0.1321 0.1413 0.2319 0.2837 0.6778 0.8207 1.0281 1.1186 1.2331 1.3161 1.7375 1.8125 2.2457 2.2882 8.0129 8.3600 8.9256 8.9710 9.9489 10.0932 10.7987 10.8963 k = 0.5000 0.0255 0.5764 ( 2608 PWs) bands (ev): -8.4854 -8.4807 -0.2586 -0.2262 -0.1310 0.1303 0.2378 0.2884 0.6731 0.8149 1.0280 1.1135 1.2265 1.3182 1.7388 1.8342 2.2476 2.3079 8.0008 8.3420 8.9304 8.9783 9.9304 10.0684 10.8462 10.9509 k = 0.5000 0.0340 0.5643 ( 2608 PWs) bands (ev): -8.4866 -8.4818 -0.2586 -0.2277 -0.1294 0.1180 0.2423 0.2956 0.6664 0.8074 1.0279 1.1070 1.2186 1.3195 1.7448 1.8597 2.2542 2.3311 7.9838 8.3174 8.9370 8.9873 9.9103 10.0405 10.9076 11.0199 k = 0.5000 0.0425 0.5523 ( 2610 PWs) bands (ev): -8.4881 -8.4833 -0.2586 -0.2296 -0.1274 0.1050 0.2446 0.3050 0.6577 0.7989 1.0275 1.0995 1.2103 1.3195 1.7562 1.8882 2.2656 2.3572 7.9619 8.2863 8.9451 8.9970 9.8919 10.0132 10.9796 11.0996 k = 0.5000 0.0509 0.5403 ( 2612 PWs) bands (ev): -8.4898 -8.4852 -0.2586 -0.2319 -0.1252 0.0918 0.2450 0.3156 0.6468 0.7898 1.0270 1.0918 1.2017 1.3180 1.7729 1.9189 2.2817 2.3860 7.9353 8.2492 8.9546 9.0067 9.8779 9.9893 11.0589 11.1868 k = 0.5000 0.0594 0.5283 ( 2618 PWs) bands (ev): -8.4919 -8.4873 -0.2585 -0.2346 -0.1226 0.0787 0.2439 0.3263 0.6343 0.7804 1.0260 1.0843 1.1931 1.3150 1.7946 1.9515 2.3023 2.4168 7.9037 8.2063 8.9652 9.0162 9.8699 9.9709 11.1426 11.2789 k = 0.5000 0.0679 0.5163 ( 2612 PWs) bands (ev): -8.4942 -8.4897 -0.2585 -0.2375 -0.1197 0.0659 0.2418 0.3361 0.6208 0.7710 1.0248 1.0776 1.1848 1.3107 1.8211 1.9857 2.3270 2.4495 7.8673 8.1577 8.9770 9.0252 9.8690 9.9594 11.2271 11.3733 k = 0.5000 0.0764 0.5043 ( 2616 PWs) bands (ev): -8.4968 -8.4923 -0.2585 -0.2408 -0.1167 0.0534 0.2388 0.3442 0.6070 0.7617 1.0233 1.0718 1.1766 1.3054 1.8519 2.0215 2.3553 2.4835 7.8260 8.1037 8.9901 9.0340 9.8753 9.9555 11.3081 11.4664 k = 0.5000 0.0849 0.4923 ( 2616 PWs) bands (ev): -8.4996 -8.4952 -0.2584 -0.2443 -0.1136 0.0412 0.2350 0.3495 0.5941 0.7523 1.0216 1.0670 1.1688 1.2993 1.8866 2.0589 2.3869 2.5186 7.7799 8.0446 9.0045 9.0434 9.8882 9.9596 11.3785 11.5529 k = 0.5000 0.0934 0.4803 ( 2614 PWs) bands (ev): -8.5026 -8.4982 -0.2585 -0.2480 -0.1104 0.0295 0.2307 0.3514 0.5831 0.7430 1.0199 1.0632 1.1614 1.2928 1.9248 2.0978 2.4210 2.5544 7.7290 7.9805 9.0207 9.0540 9.9068 9.9718 11.4275 11.6221 k = 0.5000 0.1019 0.4683 ( 2614 PWs) bands (ev): -8.5058 -8.5015 -0.2587 -0.2518 -0.1073 0.0181 0.2258 0.3493 0.5750 0.7336 1.0184 1.0601 1.1547 1.2859 1.9662 2.1382 2.4574 2.5906 7.6736 7.9120 9.0390 9.0668 9.9298 9.9915 11.4412 11.6548 k = 0.5000 0.1104 0.4563 ( 2608 PWs) bands (ev): -8.5091 -8.5048 -0.2592 -0.2555 -0.1042 0.0072 0.2206 0.3429 0.5703 0.7243 1.0172 1.0575 1.1487 1.2789 2.0104 2.1803 2.4953 2.6269 7.6138 7.8394 9.0596 9.0826 9.9561 10.0181 11.4122 11.6323 k = 0.5000 0.1189 0.4443 ( 2608 PWs) bands (ev): -8.5125 -8.5084 -0.2612 -0.2580 -0.1014 -0.0033 0.2149 0.3328 0.5688 0.7151 1.0165 1.0551 1.1436 1.2718 2.0573 2.2238 2.5345 2.6631 7.5500 7.7631 9.0827 9.1024 9.9847 10.0501 11.3476 11.5618 k = 0.5000 0.1274 0.4323 ( 2612 PWs) bands (ev): -8.5160 -8.5120 -0.2651 -0.2589 -0.0988 -0.0133 0.2089 0.3197 0.5699 0.7060 1.0160 1.0527 1.1393 1.2648 2.1064 2.2688 2.5744 2.6989 7.4826 7.6836 9.1085 9.1267 10.0147 10.0860 11.2617 11.4662 k = 0.5000 0.1358 0.4203 ( 2616 PWs) bands (ev): -8.5195 -8.5156 -0.2694 -0.2597 -0.0965 -0.0229 0.2028 0.3047 0.5729 0.6973 1.0159 1.0501 1.1361 1.2580 2.1575 2.3150 2.6149 2.7343 7.4120 7.6014 9.1371 9.1558 10.0453 10.1241 11.1665 11.3618 k = 0.5000 0.1443 0.4082 ( 2620 PWs) bands (ev): -8.5231 -8.5193 -0.2737 -0.2607 -0.0945 -0.0320 0.1966 0.2887 0.5771 0.6889 1.0160 1.0474 1.1340 1.2513 2.2102 2.3623 2.6556 2.7689 7.3389 7.5170 9.1692 9.1896 10.0753 10.1626 11.0698 11.2572 k = 0.5000 0.1528 0.3962 ( 2612 PWs) bands (ev): -8.5266 -8.5230 -0.2781 -0.2620 -0.0929 -0.0405 0.1903 0.2725 0.5821 0.6811 1.0164 1.0444 1.1329 1.2449 2.2642 2.4102 2.6963 2.8027 7.2637 7.4309 9.2051 9.2278 10.1034 10.1994 10.9765 11.1572 k = 0.5000 0.1613 0.3842 ( 2608 PWs) bands (ev): -8.5301 -8.5267 -0.2825 -0.2636 -0.0918 -0.0486 0.1841 0.2566 0.5872 0.6737 1.0167 1.0414 1.1327 1.2388 2.3189 2.4585 2.7370 2.8357 7.1871 7.3438 9.2450 9.2699 10.1280 10.2320 10.8907 11.0650 k = 0.5000 0.1698 0.3722 ( 2606 PWs) bands (ev): -8.5335 -8.5303 -0.2868 -0.2656 -0.0911 -0.0561 0.1781 0.2415 0.5922 0.6670 1.0171 1.0382 1.1334 1.2330 2.3740 2.5065 2.7774 2.8677 7.1097 7.2562 9.2889 9.3158 10.1471 10.2574 10.8161 10.9828 k = 0.5000 0.1783 0.3602 ( 2606 PWs) bands (ev): -8.5368 -8.5338 -0.2910 -0.2680 -0.0909 -0.0630 0.1723 0.2275 0.5969 0.6608 1.0174 1.0351 1.1347 1.2274 2.4288 2.5538 2.8175 2.8987 7.0323 7.1687 9.3365 9.3651 10.1590 10.2716 10.7565 10.9126 k = 0.5000 0.1868 0.3482 ( 2608 PWs) bands (ev): -8.5400 -8.5371 -0.2951 -0.2707 -0.0911 -0.0694 0.1668 0.2148 0.6012 0.6552 1.0176 1.0321 1.1366 1.2222 2.4828 2.5997 2.8574 2.9289 6.9555 7.0822 9.3877 9.4174 10.1620 10.2712 10.7152 10.8560 k = 0.5000 0.1953 0.3362 ( 2602 PWs) bands (ev): -8.5430 -8.5404 -0.2989 -0.2738 -0.0916 -0.0752 0.1616 0.2034 0.6050 0.6502 1.0177 1.0292 1.1389 1.2172 2.5353 2.6436 2.8968 2.9582 6.8803 6.9972 9.4418 9.4722 10.1555 10.2551 10.6930 10.8131 k = 0.5000 0.2038 0.3242 ( 2598 PWs) bands (ev): -8.5459 -8.5434 -0.3025 -0.2773 -0.0925 -0.0803 0.1570 0.1934 0.6083 0.6458 1.0177 1.0266 1.1416 1.2125 2.5856 2.6847 2.9358 2.9869 6.8074 6.9145 9.4984 9.5289 10.1402 10.2262 10.6863 10.7829 k = 0.5000 0.2123 0.3122 ( 2600 PWs) bands (ev): -8.5485 -8.5463 -0.3057 -0.2811 -0.0937 -0.0849 0.1529 0.1847 0.6111 0.6419 1.0176 1.0242 1.1445 1.2080 2.6329 2.7224 2.9740 3.0148 6.7378 6.8351 9.5567 9.5867 10.1180 10.1897 10.6893 10.7631 k = 0.5000 0.2208 0.3002 ( 2592 PWs) bands (ev): -8.5509 -8.5489 -0.3086 -0.2850 -0.0949 -0.0889 0.1494 0.1771 0.6135 0.6386 1.0175 1.0222 1.1476 1.2037 2.6767 2.7562 3.0110 3.0421 6.6723 6.7597 9.6157 9.6447 10.0920 10.1507 10.6965 10.7506 k = 0.5000 0.2292 0.2882 ( 2594 PWs) bands (ev): -8.5531 -8.5513 -0.3111 -0.2891 -0.0963 -0.0924 0.1466 0.1705 0.6154 0.6357 1.0172 1.0204 1.1508 1.1996 2.7164 2.7857 3.0463 3.0686 6.6121 6.6894 9.6742 9.7015 10.0650 10.1125 10.7042 10.7422 k = 0.5000 0.2377 0.2762 ( 2600 PWs) bands (ev): -8.5550 -8.5534 -0.3130 -0.2933 -0.0978 -0.0953 0.1444 0.1649 0.6169 0.6332 1.0168 1.0189 1.1541 1.1957 2.7515 2.8106 3.0791 3.0940 6.5580 6.6250 9.7307 9.7556 10.0397 10.0776 10.7100 10.7357 k = 0.5000 0.2462 0.2642 ( 2600 PWs) bands (ev): -8.5566 -8.5553 -0.3145 -0.2973 -0.0990 -0.0976 0.1429 0.1600 0.6183 0.6310 1.0165 1.0177 1.1574 1.1919 2.7818 2.8309 3.1087 3.1177 6.5111 6.5675 9.7832 9.8045 10.0186 10.0477 10.7130 10.7294 k = 0.5000 0.2547 0.2522 ( 2606 PWs) bands (ev): -8.5579 -8.5569 -0.3153 -0.3011 -0.1002 -0.0995 0.1421 0.1558 0.6194 0.6291 1.0161 1.0167 1.1607 1.1882 2.8073 2.8464 3.1341 3.1389 6.4723 6.5179 9.8289 9.8453 10.0040 10.0245 10.7130 10.7227 k = 0.5000 0.2632 0.2401 ( 2608 PWs) bands (ev): -8.5589 -8.5581 -0.3156 -0.3047 -0.1012 -0.1009 0.1418 0.1522 0.6204 0.6275 1.0158 1.0160 1.1641 1.1846 2.8281 2.8573 3.1547 3.1567 6.4425 6.4769 9.8642 9.8744 9.9984 10.0100 10.7106 10.7159 k = 0.5000 0.2717 0.2281 ( 2612 PWs) bands (ev): -8.5596 -8.5591 -0.3152 -0.3078 -0.1020 -0.1019 0.1422 0.1491 0.6214 0.6260 1.0155 1.0156 1.1675 1.1811 2.8441 2.8635 3.1698 3.1704 6.4223 6.4454 9.8860 9.8904 10.0011 10.0053 10.7072 10.7097 k = 0.5000 0.2802 0.2161 ( 2608 PWs) bands (ev): -8.5599 -8.5597 -0.3142 -0.3105 -0.1025 -0.1025 0.1431 0.1466 0.6225 0.6247 1.0153 1.0153 1.1709 1.1777 2.8556 2.8653 3.1789 3.1790 6.4123 6.4239 9.8954 9.8968 10.0067 10.0073 10.7043 10.7053 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -8.5600 -8.5600 -0.3127 -0.3127 -0.1026 -0.1026 0.1446 0.1446 0.6236 0.6236 1.0153 1.0153 1.1743 1.1743 2.8627 2.8627 3.1820 3.1820 6.4128 6.4128 9.8980 9.8980 10.0092 10.0092 10.7035 10.7035 k = 0.5000 0.2887 0.2041 ( 2608 PWs) bands (ev): -8.5600 -8.5600 -0.3127 -0.3127 -0.1026 -0.1026 0.1446 0.1446 0.6236 0.6236 1.0153 1.0153 1.1743 1.1743 2.8627 2.8627 3.1820 3.1820 6.4128 6.4128 9.8980 9.8980 10.0092 10.0092 10.7035 10.7035 k = 0.4957 0.2862 0.2182 ( 2608 PWs) bands (ev): -8.5599 -8.5597 -0.3143 -0.3105 -0.1025 -0.1024 0.1431 0.1466 0.6225 0.6248 1.0153 1.0153 1.1708 1.1778 2.8555 2.8653 3.1789 3.1789 6.4124 6.4241 9.8953 9.8967 10.0069 10.0070 10.7044 10.7054 k = 0.4914 0.2837 0.2323 ( 2611 PWs) bands (ev): -8.5596 -8.5590 -0.3153 -0.3077 -0.1020 -0.1019 0.1422 0.1492 0.6214 0.6261 1.0155 1.0155 1.1674 1.1812 2.8437 2.8634 3.1696 3.1698 6.4228 6.4462 9.8864 9.8890 10.0029 10.0035 10.7073 10.7099 k = 0.4871 0.2812 0.2464 ( 2610 PWs) bands (ev): -8.5589 -8.5581 -0.3156 -0.3045 -0.1013 -0.1008 0.1418 0.1523 0.6204 0.6275 1.0159 1.0159 1.1640 1.1848 2.8272 2.8568 3.1546 3.1553 6.4437 6.4786 9.8659 9.8696 10.0039 10.0057 10.7109 10.7160 k = 0.4828 0.2787 0.2604 ( 2602 PWs) bands (ev): -8.5578 -8.5568 -0.3153 -0.3009 -0.1004 -0.0992 0.1421 0.1560 0.6194 0.6292 1.0164 1.0165 1.1606 1.1885 2.8060 2.8454 3.1346 3.1359 6.4745 6.5207 9.8314 9.8363 10.0147 10.0180 10.7133 10.7224 k = 0.4784 0.2762 0.2745 ( 2601 PWs) bands (ev): -8.5565 -8.5552 -0.3144 -0.2970 -0.0993 -0.0971 0.1431 0.1602 0.6183 0.6310 1.0171 1.0172 1.1571 1.1922 2.7799 2.8290 3.1103 3.1125 6.5144 6.5716 9.7851 9.7920 10.0350 10.0399 10.7132 10.7277 k = 0.4741 0.2737 0.2886 ( 2602 PWs) bands (ev): -8.5548 -8.5533 -0.3129 -0.2929 -0.0982 -0.0944 0.1448 0.1651 0.6172 0.6330 1.0178 1.0180 1.1538 1.1960 2.7489 2.8074 3.0828 3.0860 6.5626 6.6303 9.7307 9.7402 10.0633 10.0696 10.7095 10.7311 k = 0.4698 0.2713 0.3027 ( 2608 PWs) bands (ev): -8.5529 -8.5511 -0.3109 -0.2888 -0.0970 -0.0910 0.1473 0.1707 0.6158 0.6352 1.0187 1.0189 1.1504 1.2000 2.7131 2.7803 3.0533 3.0572 6.6179 6.6959 9.6710 9.6840 10.0984 10.1059 10.7019 10.7320 k = 0.4655 0.2688 0.3167 ( 2608 PWs) bands (ev): -8.5507 -8.5486 -0.3084 -0.2848 -0.0959 -0.0870 0.1507 0.1770 0.6144 0.6376 1.0197 1.0200 1.1471 1.2042 2.6728 2.7477 3.0227 3.0268 6.6792 6.7672 9.6083 9.6255 10.1396 10.1482 10.6903 10.7304 k = 0.4612 0.2663 0.3308 ( 2604 PWs) bands (ev): -8.5482 -8.5459 -0.3056 -0.2811 -0.0947 -0.0822 0.1550 0.1841 0.6128 0.6402 1.0208 1.0213 1.1440 1.2086 2.6283 2.7099 2.9918 2.9953 6.7454 6.8428 9.5442 9.5663 10.1863 10.1959 10.6752 10.7268 k = 0.4569 0.2638 0.3449 ( 2605 PWs) bands (ev): -8.5455 -8.5430 -0.3025 -0.2776 -0.0935 -0.0768 0.1604 0.1921 0.6111 0.6429 1.0220 1.0225 1.1411 1.2132 2.5803 2.6672 2.9611 2.9632 6.8151 6.9216 9.4797 9.5077 10.2380 10.2483 10.6575 10.7217 k = 0.4526 0.2613 0.3590 ( 2605 PWs) bands (ev): -8.5426 -8.5399 -0.2993 -0.2747 -0.0923 -0.0707 0.1669 0.2008 0.6092 0.6458 1.0232 1.0239 1.1384 1.2180 2.5292 2.6206 2.9307 2.9308 6.8871 7.0021 9.4160 9.4509 10.2944 10.3049 10.6383 10.7162 k = 0.4483 0.2588 0.3731 ( 2603 PWs) bands (ev): -8.5394 -8.5366 -0.2961 -0.2724 -0.0911 -0.0640 0.1744 0.2104 0.6071 0.6488 1.0246 1.0252 1.1361 1.2231 2.4758 2.5707 2.8981 2.9006 6.9602 7.0831 9.3537 9.3966 10.3548 10.3644 10.6196 10.7115 k = 0.4440 0.2563 0.3871 ( 2605 PWs) bands (ev): -8.5362 -8.5331 -0.2930 -0.2707 -0.0897 -0.0567 0.1831 0.2209 0.6050 0.6518 1.0260 1.0264 1.1341 1.2283 2.4209 2.5186 2.8653 2.8709 7.0329 7.1630 9.2933 9.3454 10.4186 10.4245 10.6048 10.7089 k = 0.4397 0.2538 0.4012 ( 2605 PWs) bands (ev): -8.5328 -8.5296 -0.2903 -0.2698 -0.0882 -0.0490 0.1929 0.2323 0.6029 0.6547 1.0273 1.0275 1.1328 1.2339 2.3651 2.4652 2.8325 2.8414 7.1042 7.2405 9.2353 9.2980 10.4774 10.4846 10.6026 10.7105 k = 0.4353 0.2513 0.4153 ( 2605 PWs) bands (ev): -8.5293 -8.5259 -0.2880 -0.2695 -0.0863 -0.0408 0.2037 0.2444 0.6009 0.6576 1.0284 1.0288 1.1321 1.2395 2.3092 2.4112 2.7998 2.8120 7.1727 7.3141 9.1798 9.2544 10.5063 10.5508 10.6309 10.7192 k = 0.4310 0.2489 0.4294 ( 2605 PWs) bands (ev): -8.5258 -8.5222 -0.2864 -0.2701 -0.0841 -0.0323 0.2153 0.2574 0.5992 0.6604 1.0291 1.0302 1.1322 1.2453 2.2538 2.3575 2.7672 2.7827 7.2373 7.3823 9.1270 9.2147 10.5120 10.6127 10.6901 10.7402 k = 0.4267 0.2464 0.4434 ( 2606 PWs) bands (ev): -8.5222 -8.5185 -0.2855 -0.2713 -0.0815 -0.0237 0.2276 0.2710 0.5980 0.6630 1.0295 1.0317 1.1330 1.2511 2.1995 2.3048 2.7348 2.7536 7.2971 7.4440 9.0768 9.1786 10.5133 10.6636 10.7628 10.7812 k = 0.4224 0.2439 0.4575 ( 2600 PWs) bands (ev): -8.5187 -8.5149 -0.2855 -0.2732 -0.0784 -0.0150 0.2401 0.2853 0.5976 0.6654 1.0296 1.0332 1.1347 1.2567 2.1471 2.2537 2.7028 2.7247 7.3510 7.4983 9.0289 9.1454 10.5193 10.7039 10.8411 10.8424 k = 0.4181 0.2414 0.4716 ( 2603 PWs) bands (ev): -8.5152 -8.5112 -0.2865 -0.2758 -0.0748 -0.0064 0.2525 0.3001 0.5984 0.6673 1.0297 1.0347 1.1370 1.2620 2.0970 2.2048 2.6712 2.6960 7.3985 7.5443 8.9830 9.1140 10.5338 10.7422 10.9154 10.9223 k = 0.4138 0.2389 0.4857 ( 2603 PWs) bands (ev): -8.5118 -8.5077 -0.2884 -0.2790 -0.0707 0.0021 0.2643 0.3152 0.6007 0.6689 1.0297 1.0361 1.1401 1.2668 2.0498 2.1587 2.6403 2.6677 7.4393 7.5819 8.9386 9.0834 10.5588 10.7851 10.9937 11.0051 k = 0.4095 0.2364 0.4998 ( 2605 PWs) bands (ev): -8.5084 -8.5043 -0.2914 -0.2827 -0.0662 0.0104 0.2750 0.3307 0.6052 0.6699 1.0300 1.0376 1.1435 1.2707 2.0062 2.1158 2.6101 2.6399 7.4732 7.6112 8.8952 9.0522 10.5956 10.8355 11.0744 11.0884 k = 0.4052 0.2339 0.5138 ( 2601 PWs) bands (ev): -8.5053 -8.5011 -0.2953 -0.2870 -0.0614 0.0185 0.2838 0.3462 0.6122 0.6704 1.0307 1.0391 1.1473 1.2736 1.9667 2.0765 2.5809 2.6127 7.5004 7.6327 8.8523 9.0194 10.6446 10.8941 11.1555 11.1713 k = 0.4009 0.2314 0.5279 ( 2601 PWs) bands (ev): -8.5023 -8.4981 -0.3001 -0.2917 -0.0564 0.0262 0.2905 0.3616 0.6223 0.6703 1.0321 1.0405 1.1511 1.2751 1.9320 2.0415 2.5527 2.5863 7.5213 7.6472 8.8093 8.9840 10.7052 10.9605 11.2361 11.2530 k = 0.3966 0.2289 0.5420 ( 2600 PWs) bands (ev): -8.4996 -8.4954 -0.3058 -0.2969 -0.0513 0.0334 0.2946 0.3766 0.6356 0.6696 1.0345 1.0420 1.1548 1.2749 1.9023 2.0109 2.5259 2.5609 7.5365 7.6556 8.7659 8.9455 10.7760 11.0334 11.3151 11.3327 k = 0.3922 0.2265 0.5561 ( 2600 PWs) bands (ev): -8.4971 -8.4929 -0.3122 -0.3024 -0.0463 0.0401 0.2959 0.3911 0.6522 0.6682 1.0381 1.0434 1.1582 1.2728 1.8783 1.9851 2.5006 2.5365 7.5467 7.6590 8.7217 8.9037 10.8544 11.1102 11.3918 11.4095 k = 0.3879 0.2240 0.5701 ( 2602 PWs) bands (ev): -8.4949 -8.4907 -0.3192 -0.3083 -0.0414 0.0463 0.2947 0.4046 0.6662 0.6718 1.0432 1.0448 1.1612 1.2688 1.8600 1.9643 2.4769 2.5133 7.5526 7.6582 8.6767 8.8586 10.9365 11.1863 11.4654 11.4826 k = 0.3836 0.2215 0.5842 ( 2606 PWs) bands (ev): -8.4931 -8.4889 -0.3267 -0.3144 -0.0368 0.0518 0.2910 0.4169 0.6639 0.6941 1.0460 1.0498 1.1637 1.2631 1.8476 1.9487 2.4551 2.4916 7.5549 7.6544 8.6306 8.8106 11.0163 11.2549 11.5355 11.5516 k = 0.3793 0.2190 0.5983 ( 2606 PWs) bands (ev): -8.4916 -8.4874 -0.3347 -0.3208 -0.0326 0.0565 0.2854 0.4275 0.6615 0.7185 1.0471 1.0580 1.1657 1.2561 1.8409 1.9383 2.4355 2.4715 7.5545 7.6482 8.5837 8.7601 11.0858 11.3067 11.6007 11.6162 k = 0.3750 0.2165 0.6124 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.6250-0.0722 0.4082 ( 2600 PWs) bands (ev): -8.4904 -8.4864 -0.3430 -0.3275 -0.0289 0.0605 0.2782 0.4360 0.6592 0.7445 1.0478 1.0678 1.1677 1.2485 1.8395 1.9330 2.4181 2.4532 7.5519 7.6403 8.5360 8.7074 11.1356 11.3335 11.6590 11.6757 k = 0.6176-0.0849 0.4082 ( 2604 PWs) bands (ev): -8.4890 -8.4850 -0.3575 -0.3394 -0.0232 0.0660 0.2661 0.4471 0.6565 0.7889 1.0489 1.0862 1.1719 1.2363 1.8419 1.9288 2.3915 2.4245 7.5454 7.6255 8.4518 8.6133 11.1964 11.3529 11.7524 11.7735 k = 0.6103-0.0976 0.4082 ( 2604 PWs) bands (ev): -8.4878 -8.4840 -0.3722 -0.3518 -0.0176 0.0701 0.2568 0.4552 0.6555 0.8307 1.0510 1.1049 1.1780 1.2258 1.8450 1.9259 2.3670 2.3979 7.5379 7.6101 8.3638 8.5147 11.2532 11.3707 11.8477 11.8735 k = 0.6029-0.1104 0.4082 ( 2606 PWs) bands (ev): -8.4868 -8.4831 -0.3867 -0.3648 -0.0122 0.0728 0.2506 0.4602 0.6567 0.8680 1.0555 1.1221 1.1869 1.2171 1.8487 1.9237 2.3448 2.3735 7.5298 7.5944 8.2733 8.4133 11.3081 11.3912 11.9449 11.9740 k = 0.5956-0.1231 0.4082 ( 2606 PWs) bands (ev): -8.4859 -8.4824 -0.4009 -0.3780 -0.0070 0.0741 0.2475 0.4622 0.6600 0.8981 1.0641 1.1362 1.1999 1.2105 1.8525 1.9221 2.3252 2.3517 7.5213 7.5787 8.1815 8.3107 11.3626 11.4163 12.0438 12.0727 k = 0.5882-0.1358 0.4082 ( 2608 PWs) bands (ev): -8.4852 -8.4819 -0.4146 -0.3914 -0.0021 0.0740 0.2474 0.4613 0.6654 0.9185 1.0787 1.1462 1.2062 1.2170 1.8563 1.9207 2.3083 2.3328 7.5128 7.5632 8.0900 8.2086 11.4176 11.4464 12.1439 12.1688 k = 0.5809-0.1486 0.4082 ( 2610 PWs) bands (ev): -8.4846 -8.4815 -0.4277 -0.4046 0.0025 0.0728 0.2497 0.4581 0.6728 0.9286 1.0990 1.1531 1.2046 1.2367 1.8598 1.9190 2.2945 2.3169 7.5043 7.5480 8.0000 8.1086 11.4730 11.4813 12.2450 12.2642 k = 0.5735-0.1613 0.4082 ( 2614 PWs) bands (ev): -8.4841 -8.4813 -0.4399 -0.4175 0.0069 0.0707 0.2543 0.4528 0.6818 0.9305 1.1216 1.1581 1.2067 1.2573 1.8628 1.9169 2.2837 2.3042 7.4963 7.5333 7.9130 8.0121 11.5202 11.5285 12.3465 12.3600 k = 0.5662-0.1741 0.4082 ( 2602 PWs) bands (ev): -8.4838 -8.4811 -0.4512 -0.4299 0.0111 0.0682 0.2606 0.4460 0.6921 0.9267 1.1420 1.1620 1.2143 1.2776 1.8653 1.9141 2.2760 2.2948 7.4887 7.5193 7.8303 7.9204 11.5620 11.5833 12.4477 12.4556 k = 0.5588-0.1868 0.4082 ( 2606 PWs) bands (ev): -8.4834 -8.4811 -0.4615 -0.4416 0.0150 0.0652 0.2683 0.4379 0.7035 0.9192 1.1562 1.1651 1.2285 1.2964 1.8670 1.9105 2.2713 2.2883 7.4819 7.5059 7.7531 7.8349 11.6056 11.6363 12.5478 12.5501 k = 0.5515-0.1995 0.4082 ( 2606 PWs) bands (ev): -8.4832 -8.4811 -0.4706 -0.4526 0.0188 0.0622 0.2771 0.4288 0.7158 0.9093 1.1644 1.1677 1.2480 1.3133 1.8680 1.9062 2.2692 2.2845 7.4759 7.4933 7.6825 7.7566 11.6495 11.6863 12.6419 12.6456 k = 0.5441-0.2123 0.4082 ( 2614 PWs) bands (ev): -8.4830 -8.4812 -0.4785 -0.4625 0.0223 0.0590 0.2866 0.4190 0.7287 0.8977 1.1689 1.1698 1.2692 1.3279 1.8685 1.9012 2.2693 2.2829 7.4707 7.4812 7.6196 7.6867 11.6926 11.7321 12.7291 12.7397 k = 0.5368-0.2250 0.4082 ( 2610 PWs) bands (ev): -8.4828 -8.4813 -0.4850 -0.4714 0.0258 0.0559 0.2968 0.4087 0.7422 0.8851 1.1717 1.1718 1.2897 1.3398 1.8688 1.8959 2.2711 2.2829 7.4664 7.4697 7.5654 7.6263 11.7333 11.7725 12.8101 12.8282 k = 0.5294-0.2377 0.4082 ( 2602 PWs) bands (ev): -8.4826 -8.4814 -0.4902 -0.4791 0.0290 0.0529 0.3076 0.3980 0.7561 0.8717 1.1733 1.1737 1.3083 1.3489 1.8689 1.8906 2.2739 2.2837 7.4585 7.4626 7.5212 7.5763 11.7704 11.8061 12.8830 12.9084 k = 0.5221-0.2505 0.4082 ( 2598 PWs) bands (ev): -8.4825 -8.4816 -0.4939 -0.4855 0.0322 0.0499 0.3186 0.3869 0.7704 0.8577 1.1745 1.1750 1.3243 1.3549 1.8693 1.8855 2.2772 2.2847 7.4476 7.4573 7.4897 7.5376 11.8025 11.8320 12.9467 12.9773 k = 0.5147-0.2632 0.4082 ( 2586 PWs) bands (ev): -8.4823 -8.4817 -0.4962 -0.4905 0.0353 0.0470 0.3299 0.3757 0.7849 0.8434 1.1755 1.1759 1.3374 1.3578 1.8702 1.8809 2.2804 2.2855 7.4375 7.4458 7.4764 7.5100 11.8282 11.8493 13.0002 13.0310 k = 0.5074-0.2759 0.4082 ( 2586 PWs) bands (ev): -8.4822 -8.4819 -0.4970 -0.4941 0.0382 0.0441 0.3413 0.3642 0.7995 0.8289 1.1761 1.1763 1.3473 1.3575 1.8716 1.8770 2.2830 2.2856 7.4302 7.4337 7.4759 7.4920 11.8465 11.8575 13.0425 13.0650 k = 0.5000-0.2887 0.4082 ( 2586 PWs) bands (ev): -8.4820 -8.4820 -0.4963 -0.4963 0.0412 0.0412 0.3527 0.3527 0.8142 0.8142 1.1764 1.1764 1.3540 1.3540 1.8739 1.8739 2.2848 2.2848 7.4283 7.4283 7.4813 7.4813 11.8565 11.8565 13.0696 13.0696 Writing output data file AgI.save init_run : 1.79s CPU 13.25s WALL ( 1 calls) electrons : 161.04s CPU 166.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.18s CPU 1.35s WALL ( 1 calls) Called by electrons: c_bands : 160.99s CPU 165.72s WALL ( 1 calls) v_of_rho : 0.07s CPU 1.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.07s CPU 0.48s WALL ( 1 calls) newd : 0.15s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 317 calls) cegterg : 107.75s CPU 108.54s WALL ( 427 calls) Called by sum_band: Called by *egterg: h_psi : 60.77s CPU 64.65s WALL ( 7511 calls) s_psi : 4.65s CPU 5.09s WALL ( 7511 calls) g_psi : 0.10s CPU 0.18s WALL ( 6767 calls) cdiaghg : 28.39s CPU 27.22s WALL ( 7084 calls) cegterg:over : 8.86s CPU 7.19s WALL ( 6767 calls) cegterg:upda : 0.57s CPU 1.61s WALL ( 6767 calls) cegterg:last : 0.74s CPU 1.26s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 51.61s CPU 54.99s WALL ( 7511 calls) h_psi:vnl : 9.13s CPU 9.53s WALL ( 7511 calls) add_vuspsi : 1.97s CPU 3.61s WALL ( 7511 calls) General routines calbec : 7.13s CPU 5.81s WALL ( 7511 calls) fft : 0.13s CPU 0.94s WALL ( 15 calls) fftw : 49.96s CPU 52.75s WALL ( 435492 calls) davcio : 0.02s CPU 2.58s WALL ( 634 calls) Parallel routines fft_scatter : 34.14s CPU 36.31s WALL ( 435507 calls) PWSCF : 3m14.59s CPU 4m53.87s WALL This run was terminated on: 2: 9:56 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=