Program PWSCF v.5.1.1 starts on 26Aug2015 at 9:21:52 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: ./CaSe.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 30 20 6 772 420 67 Max 32 21 7 774 432 70 Sum 1483 979 295 37117 20395 3287 bravais-lattice index = 14 lattice parameter (alat) = 8.8192 a.u. unit-cell volume = 485.0297 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.819171 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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /home/autes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Se 6.00 78.96000 Se( 1.00) Ca 10.00 40.07800 Ca( 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= 320 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0060141 0.0085052), wk = 0.0031250 k( 3) = ( 0.0208333 -0.0120281 0.0170103), wk = 0.0031250 k( 4) = ( 0.0312500 -0.0180422 0.0255155), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0240563 0.0340207), wk = 0.0031250 k( 6) = ( 0.0520833 -0.0300703 0.0425259), wk = 0.0031250 k( 7) = ( 0.0625000 -0.0360844 0.0510310), wk = 0.0031250 k( 8) = ( 0.0729167 -0.0420985 0.0595362), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0031250 k( 10) = ( 0.0937500 -0.0541266 0.0765466), wk = 0.0031250 k( 11) = ( 0.1041667 -0.0601407 0.0850517), wk = 0.0031250 k( 12) = ( 0.1145833 -0.0661547 0.0935569), wk = 0.0031250 k( 13) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0031250 k( 14) = ( 0.1354167 -0.0781829 0.1105672), wk = 0.0031250 k( 15) = ( 0.1458333 -0.0841969 0.1190724), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0902110 0.1275776), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0031250 k( 18) = ( 0.1770833 -0.1022391 0.1445879), wk = 0.0031250 k( 19) = ( 0.1875000 -0.1082532 0.1530931), wk = 0.0031250 k( 20) = ( 0.1979167 -0.1142672 0.1615983), wk = 0.0031250 k( 21) = ( 0.2083333 -0.1202813 0.1701035), wk = 0.0031250 k( 22) = ( 0.2187500 -0.1262954 0.1786086), wk = 0.0031250 k( 23) = ( 0.2291667 -0.1323094 0.1871138), wk = 0.0031250 k( 24) = ( 0.2395833 -0.1383235 0.1956190), wk = 0.0031250 k( 25) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0031250 k( 26) = ( 0.2604167 -0.1503516 0.2126293), wk = 0.0031250 k( 27) = ( 0.2708333 -0.1563657 0.2211345), wk = 0.0031250 k( 28) = ( 0.2812500 -0.1623798 0.2296397), wk = 0.0031250 k( 29) = ( 0.2916667 -0.1683938 0.2381448), wk = 0.0031250 k( 30) = ( 0.3020833 -0.1744079 0.2466500), wk = 0.0031250 k( 31) = ( 0.3125000 -0.1804220 0.2551552), wk = 0.0031250 k( 32) = ( 0.3229167 -0.1864360 0.2636604), wk = 0.0031250 k( 33) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0031250 k( 34) = ( 0.3437500 -0.1984642 0.2806707), wk = 0.0031250 k( 35) = ( 0.3541667 -0.2044782 0.2891759), wk = 0.0031250 k( 36) = ( 0.3645833 -0.2104923 0.2976810), wk = 0.0031250 k( 37) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0031250 k( 38) = ( 0.3854167 -0.2225204 0.3146914), wk = 0.0031250 k( 39) = ( 0.3958333 -0.2285345 0.3231966), wk = 0.0031250 k( 40) = ( 0.4062500 -0.2345485 0.3317017), wk = 0.0031250 k( 41) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0031250 k( 42) = ( 0.4270833 -0.2465767 0.3487121), wk = 0.0031250 k( 43) = ( 0.4375000 -0.2525907 0.3572173), wk = 0.0031250 k( 44) = ( 0.4479167 -0.2586048 0.3657224), wk = 0.0031250 k( 45) = ( 0.4583333 -0.2646189 0.3742276), wk = 0.0031250 k( 46) = ( 0.4687500 -0.2706329 0.3827328), wk = 0.0031250 k( 47) = ( 0.4791667 -0.2766470 0.3912379), wk = 0.0031250 k( 48) = ( 0.4895833 -0.2826611 0.3997431), wk = 0.0031250 k( 49) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 50) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 k( 51) = ( 0.5000000 -0.2766470 0.4167535), wk = 0.0031250 k( 52) = ( 0.5000000 -0.2646189 0.4252586), wk = 0.0031250 k( 53) = ( 0.5000000 -0.2525907 0.4337638), wk = 0.0031250 k( 54) = ( 0.5000000 -0.2405626 0.4422690), wk = 0.0031250 k( 55) = ( 0.5000000 -0.2285345 0.4507742), wk = 0.0031250 k( 56) = ( 0.5000000 -0.2165064 0.4592793), wk = 0.0031250 k( 57) = ( 0.5000000 -0.2044782 0.4677845), wk = 0.0031250 k( 58) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0031250 k( 59) = ( 0.5000000 -0.1804220 0.4847948), wk = 0.0031250 k( 60) = ( 0.5000000 -0.1683938 0.4933000), wk = 0.0031250 k( 61) = ( 0.5000000 -0.1563657 0.5018052), wk = 0.0031250 k( 62) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0031250 k( 63) = ( 0.5000000 -0.1323094 0.5188155), wk = 0.0031250 k( 64) = ( 0.5000000 -0.1202813 0.5273207), wk = 0.0031250 k( 65) = ( 0.5000000 -0.1082532 0.5358259), wk = 0.0031250 k( 66) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0031250 k( 67) = ( 0.5000000 -0.0841969 0.5528362), wk = 0.0031250 k( 68) = ( 0.5000000 -0.0721688 0.5613414), wk = 0.0031250 k( 69) = ( 0.5000000 -0.0601406 0.5698466), wk = 0.0031250 k( 70) = ( 0.5000000 -0.0481125 0.5783517), wk = 0.0031250 k( 71) = ( 0.5000000 -0.0360844 0.5868569), wk = 0.0031250 k( 72) = ( 0.5000000 -0.0240563 0.5953621), wk = 0.0031250 k( 73) = ( 0.5000000 -0.0120281 0.6038673), wk = 0.0031250 k( 74) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 75) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 76) = ( 0.4926471 0.0127357 0.6123724), wk = 0.0031250 k( 77) = ( 0.4852941 0.0254713 0.6123724), wk = 0.0031250 k( 78) = ( 0.4779412 0.0382070 0.6123724), wk = 0.0031250 k( 79) = ( 0.4705882 0.0509427 0.6123724), wk = 0.0031250 k( 80) = ( 0.4632353 0.0636783 0.6123724), wk = 0.0031250 k( 81) = ( 0.4558823 0.0764140 0.6123724), wk = 0.0031250 k( 82) = ( 0.4485294 0.0891497 0.6123724), wk = 0.0031250 k( 83) = ( 0.4411765 0.1018853 0.6123724), wk = 0.0031250 k( 84) = ( 0.4338235 0.1146210 0.6123724), wk = 0.0031250 k( 85) = ( 0.4264706 0.1273567 0.6123724), wk = 0.0031250 k( 86) = ( 0.4191177 0.1400923 0.6123724), wk = 0.0031250 k( 87) = ( 0.4117647 0.1528280 0.6123724), wk = 0.0031250 k( 88) = ( 0.4044118 0.1655637 0.6123724), wk = 0.0031250 k( 89) = ( 0.3970588 0.1782994 0.6123724), wk = 0.0031250 k( 90) = ( 0.3897059 0.1910350 0.6123724), wk = 0.0031250 k( 91) = ( 0.3823529 0.2037707 0.6123724), wk = 0.0031250 k( 92) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 93) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 94) = ( 0.3676471 0.2122611 0.6003651), wk = 0.0031250 k( 95) = ( 0.3602941 0.2080159 0.5883578), wk = 0.0031250 k( 96) = ( 0.3529412 0.2037707 0.5763505), wk = 0.0031250 k( 97) = ( 0.3455882 0.1995255 0.5643432), wk = 0.0031250 k( 98) = ( 0.3382353 0.1952802 0.5523359), wk = 0.0031250 k( 99) = ( 0.3308823 0.1910350 0.5403286), wk = 0.0031250 k( 100) = ( 0.3235294 0.1867898 0.5283213), wk = 0.0031250 k( 101) = ( 0.3161765 0.1825446 0.5163140), wk = 0.0031250 k( 102) = ( 0.3088235 0.1782993 0.5043067), wk = 0.0031250 k( 103) = ( 0.3014706 0.1740541 0.4922994), wk = 0.0031250 k( 104) = ( 0.2941177 0.1698089 0.4802921), wk = 0.0031250 k( 105) = ( 0.2867647 0.1655637 0.4682848), wk = 0.0031250 k( 106) = ( 0.2794118 0.1613185 0.4562775), wk = 0.0031250 k( 107) = ( 0.2720588 0.1570732 0.4442702), wk = 0.0031250 k( 108) = ( 0.2647059 0.1528280 0.4322629), wk = 0.0031250 k( 109) = ( 0.2573529 0.1485828 0.4202556), wk = 0.0031250 k( 110) = ( 0.2500000 0.1443376 0.4082483), wk = 0.0031250 k( 111) = ( 0.2426471 0.1400923 0.3962410), wk = 0.0031250 k( 112) = ( 0.2352941 0.1358471 0.3842337), wk = 0.0031250 k( 113) = ( 0.2279412 0.1316019 0.3722264), wk = 0.0031250 k( 114) = ( 0.2205882 0.1273567 0.3602191), wk = 0.0031250 k( 115) = ( 0.2132353 0.1231115 0.3482118), wk = 0.0031250 k( 116) = ( 0.2058823 0.1188662 0.3362045), wk = 0.0031250 k( 117) = ( 0.1985294 0.1146210 0.3241972), wk = 0.0031250 k( 118) = ( 0.1911765 0.1103758 0.3121899), wk = 0.0031250 k( 119) = ( 0.1838235 0.1061306 0.3001826), wk = 0.0031250 k( 120) = ( 0.1764706 0.1018853 0.2881753), wk = 0.0031250 k( 121) = ( 0.1691177 0.0976401 0.2761680), wk = 0.0031250 k( 122) = ( 0.1617647 0.0933949 0.2641607), wk = 0.0031250 k( 123) = ( 0.1544118 0.0891497 0.2521534), wk = 0.0031250 k( 124) = ( 0.1470588 0.0849044 0.2401461), wk = 0.0031250 k( 125) = ( 0.1397059 0.0806592 0.2281387), wk = 0.0031250 k( 126) = ( 0.1323529 0.0764140 0.2161314), wk = 0.0031250 k( 127) = ( 0.1250000 0.0721688 0.2041241), wk = 0.0031250 k( 128) = ( 0.1176471 0.0679236 0.1921168), wk = 0.0031250 k( 129) = ( 0.1102941 0.0636783 0.1801095), wk = 0.0031250 k( 130) = ( 0.1029412 0.0594331 0.1681022), wk = 0.0031250 k( 131) = ( 0.0955882 0.0551879 0.1560949), wk = 0.0031250 k( 132) = ( 0.0882353 0.0509427 0.1440876), wk = 0.0031250 k( 133) = ( 0.0808824 0.0466974 0.1320803), wk = 0.0031250 k( 134) = ( 0.0735294 0.0424522 0.1200730), wk = 0.0031250 k( 135) = ( 0.0661765 0.0382070 0.1080657), wk = 0.0031250 k( 136) = ( 0.0588235 0.0339618 0.0960584), wk = 0.0031250 k( 137) = ( 0.0514706 0.0297166 0.0840511), wk = 0.0031250 k( 138) = ( 0.0441177 0.0254713 0.0720438), wk = 0.0031250 k( 139) = ( 0.0367647 0.0212261 0.0600365), wk = 0.0031250 k( 140) = ( 0.0294118 0.0169809 0.0480292), wk = 0.0031250 k( 141) = ( 0.0220588 0.0127357 0.0360219), wk = 0.0031250 k( 142) = ( 0.0147059 0.0084904 0.0240146), wk = 0.0031250 k( 143) = ( 0.0073529 0.0042452 0.0120073), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0068732 0.0048601), wk = 0.0031250 k( 147) = ( 0.0238095 0.0137464 0.0097202), wk = 0.0031250 k( 148) = ( 0.0357143 0.0206197 0.0145803), wk = 0.0031250 k( 149) = ( 0.0476191 0.0274929 0.0194404), wk = 0.0031250 k( 150) = ( 0.0595238 0.0343661 0.0243005), wk = 0.0031250 k( 151) = ( 0.0714286 0.0412393 0.0291606), wk = 0.0031250 k( 152) = ( 0.0833333 0.0481125 0.0340207), wk = 0.0031250 k( 153) = ( 0.0952381 0.0549857 0.0388808), wk = 0.0031250 k( 154) = ( 0.1071429 0.0618590 0.0437409), wk = 0.0031250 k( 155) = ( 0.1190476 0.0687322 0.0486010), wk = 0.0031250 k( 156) = ( 0.1309524 0.0756054 0.0534611), wk = 0.0031250 k( 157) = ( 0.1428571 0.0824786 0.0583212), wk = 0.0031250 k( 158) = ( 0.1547619 0.0893518 0.0631813), wk = 0.0031250 k( 159) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0031250 k( 160) = ( 0.1785714 0.1030983 0.0729015), wk = 0.0031250 k( 161) = ( 0.1904762 0.1099715 0.0777616), wk = 0.0031250 k( 162) = ( 0.2023810 0.1168447 0.0826217), wk = 0.0031250 k( 163) = ( 0.2142857 0.1237179 0.0874818), wk = 0.0031250 k( 164) = ( 0.2261905 0.1305911 0.0923419), wk = 0.0031250 k( 165) = ( 0.2380952 0.1374644 0.0972020), wk = 0.0031250 k( 166) = ( 0.2500000 0.1443376 0.1020621), wk = 0.0031250 k( 167) = ( 0.2619048 0.1512108 0.1069222), wk = 0.0031250 k( 168) = ( 0.2738095 0.1580840 0.1117823), wk = 0.0031250 k( 169) = ( 0.2857143 0.1649572 0.1166424), wk = 0.0031250 k( 170) = ( 0.2976190 0.1718304 0.1215025), wk = 0.0031250 k( 171) = ( 0.3095238 0.1787037 0.1263626), wk = 0.0031250 k( 172) = ( 0.3214286 0.1855769 0.1312227), wk = 0.0031250 k( 173) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0031250 k( 174) = ( 0.3452381 0.1993233 0.1409429), wk = 0.0031250 k( 175) = ( 0.3571429 0.2061965 0.1458030), wk = 0.0031250 k( 176) = ( 0.3690476 0.2130697 0.1506631), wk = 0.0031250 k( 177) = ( 0.3809524 0.2199430 0.1555232), wk = 0.0031250 k( 178) = ( 0.3928571 0.2268162 0.1603833), wk = 0.0031250 k( 179) = ( 0.4047619 0.2336894 0.1652434), wk = 0.0031250 k( 180) = ( 0.4166667 0.2405626 0.1701035), wk = 0.0031250 k( 181) = ( 0.4285714 0.2474358 0.1749636), wk = 0.0031250 k( 182) = ( 0.4404762 0.2543090 0.1798237), wk = 0.0031250 k( 183) = ( 0.4523810 0.2611823 0.1846837), wk = 0.0031250 k( 184) = ( 0.4642857 0.2680555 0.1895438), wk = 0.0031250 k( 185) = ( 0.4761905 0.2749287 0.1944039), wk = 0.0031250 k( 186) = ( 0.4880952 0.2818019 0.1992640), wk = 0.0031250 k( 187) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 188) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 189) = ( 0.5041667 0.2766470 0.2109283), wk = 0.0031250 k( 190) = ( 0.5083333 0.2646189 0.2177324), wk = 0.0031250 k( 191) = ( 0.5125000 0.2525907 0.2245366), wk = 0.0031250 k( 192) = ( 0.5166667 0.2405626 0.2313407), wk = 0.0031250 k( 193) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0031250 k( 194) = ( 0.5250000 0.2165064 0.2449490), wk = 0.0031250 k( 195) = ( 0.5291667 0.2044782 0.2517531), wk = 0.0031250 k( 196) = ( 0.5333333 0.1924501 0.2585572), wk = 0.0031250 k( 197) = ( 0.5375000 0.1804220 0.2653614), wk = 0.0031250 k( 198) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0031250 k( 199) = ( 0.5458333 0.1563657 0.2789697), wk = 0.0031250 k( 200) = ( 0.5500000 0.1443376 0.2857738), wk = 0.0031250 k( 201) = ( 0.5541667 0.1323094 0.2925779), wk = 0.0031250 k( 202) = ( 0.5583333 0.1202813 0.2993821), wk = 0.0031250 k( 203) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0031250 k( 204) = ( 0.5666667 0.0962250 0.3129904), wk = 0.0031250 k( 205) = ( 0.5708333 0.0841969 0.3197945), wk = 0.0031250 k( 206) = ( 0.5750000 0.0721688 0.3265986), wk = 0.0031250 k( 207) = ( 0.5791667 0.0601407 0.3334028), wk = 0.0031250 k( 208) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0031250 k( 209) = ( 0.5875000 0.0360844 0.3470110), wk = 0.0031250 k( 210) = ( 0.5916667 0.0240563 0.3538152), wk = 0.0031250 k( 211) = ( 0.5958333 0.0120281 0.3606193), wk = 0.0031250 k( 212) = ( 0.6000000 -0.0000000 0.3674235), wk = 0.0031250 k( 213) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0031250 k( 214) = ( 0.6083333 -0.0240563 0.3810317), wk = 0.0031250 k( 215) = ( 0.6125000 -0.0360844 0.3878359), wk = 0.0031250 k( 216) = ( 0.6166667 -0.0481125 0.3946400), wk = 0.0031250 k( 217) = ( 0.6208333 -0.0601407 0.4014442), wk = 0.0031250 k( 218) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 219) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 220) = ( 0.6176471 -0.0679236 0.4202556), wk = 0.0031250 k( 221) = ( 0.6102941 -0.0636783 0.4322629), wk = 0.0031250 k( 222) = ( 0.6029412 -0.0594331 0.4442702), wk = 0.0031250 k( 223) = ( 0.5955882 -0.0551879 0.4562775), wk = 0.0031250 k( 224) = ( 0.5882353 -0.0509427 0.4682848), wk = 0.0031250 k( 225) = ( 0.5808823 -0.0466974 0.4802921), wk = 0.0031250 k( 226) = ( 0.5735294 -0.0424522 0.4922994), wk = 0.0031250 k( 227) = ( 0.5661765 -0.0382070 0.5043067), wk = 0.0031250 k( 228) = ( 0.5588235 -0.0339618 0.5163140), wk = 0.0031250 k( 229) = ( 0.5514706 -0.0297166 0.5283213), wk = 0.0031250 k( 230) = ( 0.5441177 -0.0254713 0.5403286), wk = 0.0031250 k( 231) = ( 0.5367647 -0.0212261 0.5523359), wk = 0.0031250 k( 232) = ( 0.5294118 -0.0169809 0.5643432), wk = 0.0031250 k( 233) = ( 0.5220588 -0.0127357 0.5763505), wk = 0.0031250 k( 234) = ( 0.5147059 -0.0084904 0.5883578), wk = 0.0031250 k( 235) = ( 0.5073529 -0.0042452 0.6003651), wk = 0.0031250 k( 236) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 237) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0031250 k( 238) = ( 0.5000000 0.0084904 0.6003651), wk = 0.0031250 k( 239) = ( 0.5000000 0.0169809 0.5883578), wk = 0.0031250 k( 240) = ( 0.5000000 0.0254713 0.5763505), wk = 0.0031250 k( 241) = ( 0.5000000 0.0339618 0.5643432), wk = 0.0031250 k( 242) = ( 0.5000000 0.0424522 0.5523359), wk = 0.0031250 k( 243) = ( 0.5000000 0.0509427 0.5403286), wk = 0.0031250 k( 244) = ( 0.5000000 0.0594331 0.5283213), wk = 0.0031250 k( 245) = ( 0.5000000 0.0679236 0.5163140), wk = 0.0031250 k( 246) = ( 0.5000000 0.0764140 0.5043067), wk = 0.0031250 k( 247) = ( 0.5000000 0.0849044 0.4922994), wk = 0.0031250 k( 248) = ( 0.5000000 0.0933949 0.4802921), wk = 0.0031250 k( 249) = ( 0.5000000 0.1018853 0.4682848), wk = 0.0031250 k( 250) = ( 0.5000000 0.1103758 0.4562775), wk = 0.0031250 k( 251) = ( 0.5000000 0.1188662 0.4442702), wk = 0.0031250 k( 252) = ( 0.5000000 0.1273567 0.4322629), wk = 0.0031250 k( 253) = ( 0.5000000 0.1358471 0.4202556), wk = 0.0031250 k( 254) = ( 0.5000000 0.1443376 0.4082483), wk = 0.0031250 k( 255) = ( 0.5000000 0.1528280 0.3962410), wk = 0.0031250 k( 256) = ( 0.5000000 0.1613185 0.3842337), wk = 0.0031250 k( 257) = ( 0.5000000 0.1698089 0.3722264), wk = 0.0031250 k( 258) = ( 0.5000000 0.1782993 0.3602191), wk = 0.0031250 k( 259) = ( 0.5000000 0.1867898 0.3482118), wk = 0.0031250 k( 260) = ( 0.5000000 0.1952802 0.3362045), wk = 0.0031250 k( 261) = ( 0.5000000 0.2037707 0.3241972), wk = 0.0031250 k( 262) = ( 0.5000000 0.2122611 0.3121899), wk = 0.0031250 k( 263) = ( 0.5000000 0.2207516 0.3001826), wk = 0.0031250 k( 264) = ( 0.5000000 0.2292420 0.2881753), wk = 0.0031250 k( 265) = ( 0.5000000 0.2377325 0.2761680), wk = 0.0031250 k( 266) = ( 0.5000000 0.2462229 0.2641607), wk = 0.0031250 k( 267) = ( 0.5000000 0.2547134 0.2521533), wk = 0.0031250 k( 268) = ( 0.5000000 0.2632038 0.2401460), wk = 0.0031250 k( 269) = ( 0.5000000 0.2716942 0.2281387), wk = 0.0031250 k( 270) = ( 0.5000000 0.2801847 0.2161314), wk = 0.0031250 k( 271) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 272) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0031250 k( 273) = ( 0.4958333 0.2862695 0.2177324), wk = 0.0031250 k( 274) = ( 0.4916667 0.2838639 0.2313407), wk = 0.0031250 k( 275) = ( 0.4875000 0.2814583 0.2449490), wk = 0.0031250 k( 276) = ( 0.4833333 0.2790526 0.2585572), wk = 0.0031250 k( 277) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0031250 k( 278) = ( 0.4750000 0.2742414 0.2857738), wk = 0.0031250 k( 279) = ( 0.4708333 0.2718357 0.2993821), wk = 0.0031250 k( 280) = ( 0.4666667 0.2694301 0.3129904), wk = 0.0031250 k( 281) = ( 0.4625000 0.2670245 0.3265986), wk = 0.0031250 k( 282) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0031250 k( 283) = ( 0.4541667 0.2622132 0.3538152), wk = 0.0031250 k( 284) = ( 0.4500000 0.2598076 0.3674235), wk = 0.0031250 k( 285) = ( 0.4458333 0.2574020 0.3810317), wk = 0.0031250 k( 286) = ( 0.4416667 0.2549964 0.3946400), wk = 0.0031250 k( 287) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0031250 k( 288) = ( 0.4333333 0.2501851 0.4218566), wk = 0.0031250 k( 289) = ( 0.4291667 0.2477795 0.4354648), wk = 0.0031250 k( 290) = ( 0.4250000 0.2453739 0.4490731), wk = 0.0031250 k( 291) = ( 0.4208333 0.2429682 0.4626814), wk = 0.0031250 k( 292) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0031250 k( 293) = ( 0.4125000 0.2381570 0.4898979), wk = 0.0031250 k( 294) = ( 0.4083333 0.2357514 0.5035062), wk = 0.0031250 k( 295) = ( 0.4041667 0.2333457 0.5171145), wk = 0.0031250 k( 296) = ( 0.4000000 0.2309401 0.5307228), wk = 0.0031250 k( 297) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0031250 k( 298) = ( 0.3916667 0.2261289 0.5579393), wk = 0.0031250 k( 299) = ( 0.3875000 0.2237232 0.5715476), wk = 0.0031250 k( 300) = ( 0.3833333 0.2213176 0.5851559), wk = 0.0031250 k( 301) = ( 0.3791667 0.2189120 0.5987642), wk = 0.0031250 k( 302) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0031250 k( 303) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0031250 k( 304) = ( 0.6176471 -0.0849044 0.4082483), wk = 0.0031250 k( 305) = ( 0.6102941 -0.0976401 0.4082483), wk = 0.0031250 k( 306) = ( 0.6029412 -0.1103758 0.4082483), wk = 0.0031250 k( 307) = ( 0.5955882 -0.1231115 0.4082483), wk = 0.0031250 k( 308) = ( 0.5882353 -0.1358471 0.4082483), wk = 0.0031250 k( 309) = ( 0.5808823 -0.1485828 0.4082483), wk = 0.0031250 k( 310) = ( 0.5735294 -0.1613185 0.4082483), wk = 0.0031250 k( 311) = ( 0.5661765 -0.1740541 0.4082483), wk = 0.0031250 k( 312) = ( 0.5588235 -0.1867898 0.4082483), wk = 0.0031250 k( 313) = ( 0.5514706 -0.1995255 0.4082483), wk = 0.0031250 k( 314) = ( 0.5441177 -0.2122611 0.4082483), wk = 0.0031250 k( 315) = ( 0.5367647 -0.2249968 0.4082483), wk = 0.0031250 k( 316) = ( 0.5294118 -0.2377325 0.4082483), wk = 0.0031250 k( 317) = ( 0.5220588 -0.2504681 0.4082483), wk = 0.0031250 k( 318) = ( 0.5147059 -0.2632038 0.4082483), wk = 0.0031250 k( 319) = ( 0.5073529 -0.2759395 0.4082483), wk = 0.0031250 k( 320) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0031250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0104167 -0.0000000 0.0104167), wk = 0.0031250 k( 3) = ( 0.0208333 0.0000000 0.0208333), wk = 0.0031250 k( 4) = ( 0.0312500 0.0000000 0.0312500), wk = 0.0031250 k( 5) = ( 0.0416667 -0.0000000 0.0416667), wk = 0.0031250 k( 6) = ( 0.0520833 0.0000000 0.0520833), wk = 0.0031250 k( 7) = ( 0.0625000 0.0000000 0.0625000), wk = 0.0031250 k( 8) = ( 0.0729167 0.0000000 0.0729167), wk = 0.0031250 k( 9) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0031250 k( 10) = ( 0.0937500 0.0000000 0.0937500), wk = 0.0031250 k( 11) = ( 0.1041667 0.0000000 0.1041667), wk = 0.0031250 k( 12) = ( 0.1145833 0.0000000 0.1145833), wk = 0.0031250 k( 13) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0031250 k( 14) = ( 0.1354167 0.0000000 0.1354167), wk = 0.0031250 k( 15) = ( 0.1458333 0.0000000 0.1458333), wk = 0.0031250 k( 16) = ( 0.1562500 -0.0000000 0.1562500), wk = 0.0031250 k( 17) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0031250 k( 18) = ( 0.1770833 -0.0000000 0.1770833), wk = 0.0031250 k( 19) = ( 0.1875000 0.0000000 0.1875000), wk = 0.0031250 k( 20) = ( 0.1979167 0.0000000 0.1979167), wk = 0.0031250 k( 21) = ( 0.2083333 0.0000000 0.2083333), wk = 0.0031250 k( 22) = ( 0.2187500 0.0000000 0.2187500), wk = 0.0031250 k( 23) = ( 0.2291667 0.0000000 0.2291667), wk = 0.0031250 k( 24) = ( 0.2395833 -0.0000000 0.2395833), wk = 0.0031250 k( 25) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0031250 k( 26) = ( 0.2604167 0.0000000 0.2604167), wk = 0.0031250 k( 27) = ( 0.2708333 0.0000000 0.2708333), wk = 0.0031250 k( 28) = ( 0.2812500 -0.0000000 0.2812500), wk = 0.0031250 k( 29) = ( 0.2916667 -0.0000000 0.2916667), wk = 0.0031250 k( 30) = ( 0.3020833 -0.0000000 0.3020833), wk = 0.0031250 k( 31) = ( 0.3125000 -0.0000000 0.3125000), wk = 0.0031250 k( 32) = ( 0.3229167 0.0000000 0.3229167), wk = 0.0031250 k( 33) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0031250 k( 34) = ( 0.3437500 0.0000000 0.3437500), wk = 0.0031250 k( 35) = ( 0.3541667 -0.0000000 0.3541667), wk = 0.0031250 k( 36) = ( 0.3645833 -0.0000000 0.3645833), wk = 0.0031250 k( 37) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0031250 k( 38) = ( 0.3854167 0.0000000 0.3854167), wk = 0.0031250 k( 39) = ( 0.3958333 0.0000000 0.3958333), wk = 0.0031250 k( 40) = ( 0.4062500 0.0000000 0.4062500), wk = 0.0031250 k( 41) = ( 0.4166667 0.0000000 0.4166667), wk = 0.0031250 k( 42) = ( 0.4270833 0.0000000 0.4270833), wk = 0.0031250 k( 43) = ( 0.4375000 0.0000000 0.4375000), wk = 0.0031250 k( 44) = ( 0.4479167 0.0000000 0.4479167), wk = 0.0031250 k( 45) = ( 0.4583333 0.0000000 0.4583333), wk = 0.0031250 k( 46) = ( 0.4687500 0.0000000 0.4687500), wk = 0.0031250 k( 47) = ( 0.4791667 0.0000000 0.4791667), wk = 0.0031250 k( 48) = ( 0.4895833 0.0000000 0.4895833), wk = 0.0031250 k( 49) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 50) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 k( 51) = ( 0.5000000 0.0104167 0.5104167), wk = 0.0031250 k( 52) = ( 0.5000000 0.0208333 0.5208333), wk = 0.0031250 k( 53) = ( 0.5000000 0.0312500 0.5312500), wk = 0.0031250 k( 54) = ( 0.5000000 0.0416667 0.5416667), wk = 0.0031250 k( 55) = ( 0.5000000 0.0520833 0.5520833), wk = 0.0031250 k( 56) = ( 0.5000000 0.0625000 0.5625000), wk = 0.0031250 k( 57) = ( 0.5000000 0.0729167 0.5729167), wk = 0.0031250 k( 58) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0031250 k( 59) = ( 0.5000000 0.0937500 0.5937500), wk = 0.0031250 k( 60) = ( 0.5000000 0.1041667 0.6041667), wk = 0.0031250 k( 61) = ( 0.5000000 0.1145833 0.6145833), wk = 0.0031250 k( 62) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0031250 k( 63) = ( 0.5000000 0.1354167 0.6354167), wk = 0.0031250 k( 64) = ( 0.5000000 0.1458333 0.6458333), wk = 0.0031250 k( 65) = ( 0.5000000 0.1562500 0.6562500), wk = 0.0031250 k( 66) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0031250 k( 67) = ( 0.5000000 0.1770833 0.6770833), wk = 0.0031250 k( 68) = ( 0.5000000 0.1875000 0.6875000), wk = 0.0031250 k( 69) = ( 0.5000000 0.1979167 0.6979167), wk = 0.0031250 k( 70) = ( 0.5000000 0.2083333 0.7083333), wk = 0.0031250 k( 71) = ( 0.5000000 0.2187500 0.7187500), wk = 0.0031250 k( 72) = ( 0.5000000 0.2291667 0.7291667), wk = 0.0031250 k( 73) = ( 0.5000000 0.2395833 0.7395833), wk = 0.0031250 k( 74) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 75) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 76) = ( 0.4926471 0.2573529 0.7500000), wk = 0.0031250 k( 77) = ( 0.4852941 0.2647059 0.7500000), wk = 0.0031250 k( 78) = ( 0.4779412 0.2720588 0.7500000), wk = 0.0031250 k( 79) = ( 0.4705882 0.2794118 0.7500000), wk = 0.0031250 k( 80) = ( 0.4632353 0.2867647 0.7500000), wk = 0.0031250 k( 81) = ( 0.4558823 0.2941177 0.7500000), wk = 0.0031250 k( 82) = ( 0.4485294 0.3014706 0.7500000), wk = 0.0031250 k( 83) = ( 0.4411765 0.3088235 0.7500000), wk = 0.0031250 k( 84) = ( 0.4338235 0.3161765 0.7500000), wk = 0.0031250 k( 85) = ( 0.4264706 0.3235294 0.7500000), wk = 0.0031250 k( 86) = ( 0.4191177 0.3308824 0.7500000), wk = 0.0031250 k( 87) = ( 0.4117647 0.3382353 0.7500000), wk = 0.0031250 k( 88) = ( 0.4044118 0.3455882 0.7500000), wk = 0.0031250 k( 89) = ( 0.3970588 0.3529412 0.7500000), wk = 0.0031250 k( 90) = ( 0.3897059 0.3602941 0.7500000), wk = 0.0031250 k( 91) = ( 0.3823529 0.3676471 0.7500000), wk = 0.0031250 k( 92) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 93) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 94) = ( 0.3676471 0.3676471 0.7352941), wk = 0.0031250 k( 95) = ( 0.3602941 0.3602941 0.7205882), wk = 0.0031250 k( 96) = ( 0.3529412 0.3529412 0.7058823), wk = 0.0031250 k( 97) = ( 0.3455882 0.3455882 0.6911765), wk = 0.0031250 k( 98) = ( 0.3382353 0.3382353 0.6764706), wk = 0.0031250 k( 99) = ( 0.3308823 0.3308823 0.6617647), wk = 0.0031250 k( 100) = ( 0.3235294 0.3235294 0.6470588), wk = 0.0031250 k( 101) = ( 0.3161765 0.3161765 0.6323529), wk = 0.0031250 k( 102) = ( 0.3088235 0.3088235 0.6176471), wk = 0.0031250 k( 103) = ( 0.3014706 0.3014706 0.6029412), wk = 0.0031250 k( 104) = ( 0.2941177 0.2941177 0.5882353), wk = 0.0031250 k( 105) = ( 0.2867647 0.2867647 0.5735294), wk = 0.0031250 k( 106) = ( 0.2794118 0.2794118 0.5588235), wk = 0.0031250 k( 107) = ( 0.2720588 0.2720588 0.5441177), wk = 0.0031250 k( 108) = ( 0.2647059 0.2647059 0.5294118), wk = 0.0031250 k( 109) = ( 0.2573529 0.2573529 0.5147059), wk = 0.0031250 k( 110) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0031250 k( 111) = ( 0.2426471 0.2426471 0.4852941), wk = 0.0031250 k( 112) = ( 0.2352941 0.2352941 0.4705882), wk = 0.0031250 k( 113) = ( 0.2279412 0.2279412 0.4558823), wk = 0.0031250 k( 114) = ( 0.2205882 0.2205882 0.4411765), wk = 0.0031250 k( 115) = ( 0.2132353 0.2132353 0.4264706), wk = 0.0031250 k( 116) = ( 0.2058823 0.2058823 0.4117647), wk = 0.0031250 k( 117) = ( 0.1985294 0.1985294 0.3970588), wk = 0.0031250 k( 118) = ( 0.1911765 0.1911765 0.3823529), wk = 0.0031250 k( 119) = ( 0.1838235 0.1838235 0.3676471), wk = 0.0031250 k( 120) = ( 0.1764706 0.1764706 0.3529412), wk = 0.0031250 k( 121) = ( 0.1691177 0.1691177 0.3382353), wk = 0.0031250 k( 122) = ( 0.1617647 0.1617647 0.3235294), wk = 0.0031250 k( 123) = ( 0.1544118 0.1544118 0.3088235), wk = 0.0031250 k( 124) = ( 0.1470588 0.1470588 0.2941177), wk = 0.0031250 k( 125) = ( 0.1397059 0.1397059 0.2794118), wk = 0.0031250 k( 126) = ( 0.1323529 0.1323529 0.2647059), wk = 0.0031250 k( 127) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0031250 k( 128) = ( 0.1176471 0.1176471 0.2352941), wk = 0.0031250 k( 129) = ( 0.1102941 0.1102941 0.2205882), wk = 0.0031250 k( 130) = ( 0.1029412 0.1029412 0.2058824), wk = 0.0031250 k( 131) = ( 0.0955882 0.0955882 0.1911765), wk = 0.0031250 k( 132) = ( 0.0882353 0.0882353 0.1764706), wk = 0.0031250 k( 133) = ( 0.0808824 0.0808824 0.1617647), wk = 0.0031250 k( 134) = ( 0.0735294 0.0735294 0.1470588), wk = 0.0031250 k( 135) = ( 0.0661765 0.0661765 0.1323529), wk = 0.0031250 k( 136) = ( 0.0588235 0.0588235 0.1176471), wk = 0.0031250 k( 137) = ( 0.0514706 0.0514706 0.1029412), wk = 0.0031250 k( 138) = ( 0.0441177 0.0441177 0.0882353), wk = 0.0031250 k( 139) = ( 0.0367647 0.0367647 0.0735294), wk = 0.0031250 k( 140) = ( 0.0294118 0.0294118 0.0588235), wk = 0.0031250 k( 141) = ( 0.0220588 0.0220588 0.0441177), wk = 0.0031250 k( 142) = ( 0.0147059 0.0147059 0.0294118), wk = 0.0031250 k( 143) = ( 0.0073529 0.0073529 0.0147059), wk = 0.0031250 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 145) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 146) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0031250 k( 147) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0031250 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031250 k( 149) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0031250 k( 150) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0031250 k( 151) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031250 k( 152) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031250 k( 153) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0031250 k( 154) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031250 k( 155) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0031250 k( 156) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0031250 k( 157) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031250 k( 158) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0031250 k( 159) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031250 k( 160) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031250 k( 161) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0031250 k( 162) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0031250 k( 163) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031250 k( 164) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0031250 k( 165) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0031250 k( 166) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031250 k( 167) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0031250 k( 168) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0031250 k( 169) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031250 k( 170) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0031250 k( 171) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0031250 k( 172) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031250 k( 173) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031250 k( 174) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0031250 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031250 k( 176) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0031250 k( 177) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0031250 k( 178) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031250 k( 179) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0031250 k( 180) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031250 k( 181) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031250 k( 182) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0031250 k( 183) = ( 0.4523810 0.4523810 0.4523809), wk = 0.0031250 k( 184) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031250 k( 185) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0031250 k( 186) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0031250 k( 187) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 188) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 189) = ( 0.5041667 0.4916667 0.5041667), wk = 0.0031250 k( 190) = ( 0.5083333 0.4833333 0.5083333), wk = 0.0031250 k( 191) = ( 0.5125000 0.4750000 0.5125000), wk = 0.0031250 k( 192) = ( 0.5166667 0.4666667 0.5166667), wk = 0.0031250 k( 193) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0031250 k( 194) = ( 0.5250000 0.4500000 0.5250000), wk = 0.0031250 k( 195) = ( 0.5291667 0.4416667 0.5291667), wk = 0.0031250 k( 196) = ( 0.5333333 0.4333333 0.5333333), wk = 0.0031250 k( 197) = ( 0.5375000 0.4250000 0.5375000), wk = 0.0031250 k( 198) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0031250 k( 199) = ( 0.5458333 0.4083333 0.5458333), wk = 0.0031250 k( 200) = ( 0.5500000 0.4000000 0.5500000), wk = 0.0031250 k( 201) = ( 0.5541667 0.3916667 0.5541667), wk = 0.0031250 k( 202) = ( 0.5583333 0.3833333 0.5583333), wk = 0.0031250 k( 203) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0031250 k( 204) = ( 0.5666667 0.3666667 0.5666667), wk = 0.0031250 k( 205) = ( 0.5708333 0.3583333 0.5708333), wk = 0.0031250 k( 206) = ( 0.5750000 0.3500000 0.5750000), wk = 0.0031250 k( 207) = ( 0.5791667 0.3416667 0.5791667), wk = 0.0031250 k( 208) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0031250 k( 209) = ( 0.5875000 0.3250000 0.5875000), wk = 0.0031250 k( 210) = ( 0.5916667 0.3166667 0.5916667), wk = 0.0031250 k( 211) = ( 0.5958333 0.3083333 0.5958333), wk = 0.0031250 k( 212) = ( 0.6000000 0.3000000 0.6000000), wk = 0.0031250 k( 213) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0031250 k( 214) = ( 0.6083333 0.2833333 0.6083333), wk = 0.0031250 k( 215) = ( 0.6125000 0.2750000 0.6125000), wk = 0.0031250 k( 216) = ( 0.6166667 0.2666667 0.6166667), wk = 0.0031250 k( 217) = ( 0.6208333 0.2583333 0.6208333), wk = 0.0031250 k( 218) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 219) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 220) = ( 0.6176471 0.2500000 0.6323529), wk = 0.0031250 k( 221) = ( 0.6102941 0.2500000 0.6397059), wk = 0.0031250 k( 222) = ( 0.6029412 0.2500000 0.6470588), wk = 0.0031250 k( 223) = ( 0.5955882 0.2500000 0.6544118), wk = 0.0031250 k( 224) = ( 0.5882353 0.2500000 0.6617647), wk = 0.0031250 k( 225) = ( 0.5808823 0.2500000 0.6691177), wk = 0.0031250 k( 226) = ( 0.5735294 0.2500000 0.6764706), wk = 0.0031250 k( 227) = ( 0.5661765 0.2500000 0.6838235), wk = 0.0031250 k( 228) = ( 0.5588235 0.2500000 0.6911765), wk = 0.0031250 k( 229) = ( 0.5514706 0.2500000 0.6985294), wk = 0.0031250 k( 230) = ( 0.5441177 0.2500000 0.7058823), wk = 0.0031250 k( 231) = ( 0.5367647 0.2500000 0.7132353), wk = 0.0031250 k( 232) = ( 0.5294118 0.2500000 0.7205882), wk = 0.0031250 k( 233) = ( 0.5220588 0.2500000 0.7279412), wk = 0.0031250 k( 234) = ( 0.5147059 0.2500000 0.7352941), wk = 0.0031250 k( 235) = ( 0.5073529 0.2500000 0.7426471), wk = 0.0031250 k( 236) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 237) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0031250 k( 238) = ( 0.5000000 0.2573529 0.7426471), wk = 0.0031250 k( 239) = ( 0.5000000 0.2647059 0.7352941), wk = 0.0031250 k( 240) = ( 0.5000000 0.2720588 0.7279412), wk = 0.0031250 k( 241) = ( 0.5000000 0.2794118 0.7205882), wk = 0.0031250 k( 242) = ( 0.5000000 0.2867647 0.7132353), wk = 0.0031250 k( 243) = ( 0.5000000 0.2941177 0.7058823), wk = 0.0031250 k( 244) = ( 0.5000000 0.3014706 0.6985294), wk = 0.0031250 k( 245) = ( 0.5000000 0.3088235 0.6911765), wk = 0.0031250 k( 246) = ( 0.5000000 0.3161765 0.6838235), wk = 0.0031250 k( 247) = ( 0.5000000 0.3235294 0.6764706), wk = 0.0031250 k( 248) = ( 0.5000000 0.3308823 0.6691177), wk = 0.0031250 k( 249) = ( 0.5000000 0.3382353 0.6617647), wk = 0.0031250 k( 250) = ( 0.5000000 0.3455882 0.6544118), wk = 0.0031250 k( 251) = ( 0.5000000 0.3529412 0.6470588), wk = 0.0031250 k( 252) = ( 0.5000000 0.3602941 0.6397059), wk = 0.0031250 k( 253) = ( 0.5000000 0.3676471 0.6323529), wk = 0.0031250 k( 254) = ( 0.5000000 0.3750000 0.6250000), wk = 0.0031250 k( 255) = ( 0.5000000 0.3823529 0.6176471), wk = 0.0031250 k( 256) = ( 0.5000000 0.3897059 0.6102941), wk = 0.0031250 k( 257) = ( 0.5000000 0.3970588 0.6029412), wk = 0.0031250 k( 258) = ( 0.5000000 0.4044118 0.5955882), wk = 0.0031250 k( 259) = ( 0.5000000 0.4117647 0.5882353), wk = 0.0031250 k( 260) = ( 0.5000000 0.4191177 0.5808823), wk = 0.0031250 k( 261) = ( 0.5000000 0.4264706 0.5735294), wk = 0.0031250 k( 262) = ( 0.5000000 0.4338235 0.5661765), wk = 0.0031250 k( 263) = ( 0.5000000 0.4411765 0.5588235), wk = 0.0031250 k( 264) = ( 0.5000000 0.4485294 0.5514706), wk = 0.0031250 k( 265) = ( 0.5000000 0.4558824 0.5441177), wk = 0.0031250 k( 266) = ( 0.5000000 0.4632353 0.5367647), wk = 0.0031250 k( 267) = ( 0.5000000 0.4705882 0.5294118), wk = 0.0031250 k( 268) = ( 0.5000000 0.4779412 0.5220588), wk = 0.0031250 k( 269) = ( 0.5000000 0.4852941 0.5147059), wk = 0.0031250 k( 270) = ( 0.5000000 0.4926471 0.5073529), wk = 0.0031250 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 272) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031250 k( 273) = ( 0.4958333 0.4958333 0.5083333), wk = 0.0031250 k( 274) = ( 0.4916667 0.4916667 0.5166667), wk = 0.0031250 k( 275) = ( 0.4875000 0.4875000 0.5250000), wk = 0.0031250 k( 276) = ( 0.4833333 0.4833333 0.5333333), wk = 0.0031250 k( 277) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0031250 k( 278) = ( 0.4750000 0.4750000 0.5500000), wk = 0.0031250 k( 279) = ( 0.4708333 0.4708333 0.5583333), wk = 0.0031250 k( 280) = ( 0.4666667 0.4666667 0.5666667), wk = 0.0031250 k( 281) = ( 0.4625000 0.4625000 0.5750000), wk = 0.0031250 k( 282) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0031250 k( 283) = ( 0.4541667 0.4541667 0.5916667), wk = 0.0031250 k( 284) = ( 0.4500000 0.4500000 0.6000000), wk = 0.0031250 k( 285) = ( 0.4458333 0.4458333 0.6083333), wk = 0.0031250 k( 286) = ( 0.4416667 0.4416667 0.6166667), wk = 0.0031250 k( 287) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0031250 k( 288) = ( 0.4333333 0.4333333 0.6333333), wk = 0.0031250 k( 289) = ( 0.4291667 0.4291667 0.6416667), wk = 0.0031250 k( 290) = ( 0.4250000 0.4250000 0.6500000), wk = 0.0031250 k( 291) = ( 0.4208333 0.4208333 0.6583333), wk = 0.0031250 k( 292) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0031250 k( 293) = ( 0.4125000 0.4125000 0.6750000), wk = 0.0031250 k( 294) = ( 0.4083333 0.4083333 0.6833333), wk = 0.0031250 k( 295) = ( 0.4041667 0.4041667 0.6916667), wk = 0.0031250 k( 296) = ( 0.4000000 0.4000000 0.7000000), wk = 0.0031250 k( 297) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0031250 k( 298) = ( 0.3916667 0.3916667 0.7166667), wk = 0.0031250 k( 299) = ( 0.3875000 0.3875000 0.7250000), wk = 0.0031250 k( 300) = ( 0.3833333 0.3833333 0.7333333), wk = 0.0031250 k( 301) = ( 0.3791667 0.3791667 0.7416667), wk = 0.0031250 k( 302) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0031250 k( 303) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0031250 k( 304) = ( 0.6176471 0.2352941 0.6176471), wk = 0.0031250 k( 305) = ( 0.6102941 0.2205882 0.6102941), wk = 0.0031250 k( 306) = ( 0.6029412 0.2058823 0.6029412), wk = 0.0031250 k( 307) = ( 0.5955882 0.1911765 0.5955882), wk = 0.0031250 k( 308) = ( 0.5882353 0.1764706 0.5882353), wk = 0.0031250 k( 309) = ( 0.5808823 0.1617647 0.5808823), wk = 0.0031250 k( 310) = ( 0.5735294 0.1470588 0.5735294), wk = 0.0031250 k( 311) = ( 0.5661765 0.1323529 0.5661765), wk = 0.0031250 k( 312) = ( 0.5588235 0.1176471 0.5588235), wk = 0.0031250 k( 313) = ( 0.5514706 0.1029412 0.5514706), wk = 0.0031250 k( 314) = ( 0.5441177 0.0882353 0.5441177), wk = 0.0031250 k( 315) = ( 0.5367647 0.0735294 0.5367647), wk = 0.0031250 k( 316) = ( 0.5294118 0.0588235 0.5294118), wk = 0.0031250 k( 317) = ( 0.5220588 0.0441177 0.5220588), wk = 0.0031250 k( 318) = ( 0.5147059 0.0294118 0.5147059), wk = 0.0031250 k( 319) = ( 0.5073529 0.0147059 0.5073529), wk = 0.0031250 k( 320) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0031250 Dense grid: 37117 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20395 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 110, 24) NL pseudopotentials 0.04 Mb ( 55, 48) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 774) G-vector shells 0.00 Mb ( 283) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 110, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CaSe.save/charge-density.dat Starting wfc are 24 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 41.9 secs Computing kpt #: 3 total cpu time spent up to now is 42.6 secs Computing kpt #: 4 total cpu time spent up to now is 43.4 secs Computing kpt #: 5 total cpu time spent up to now is 44.2 secs Computing kpt #: 6 total cpu time spent up to now is 45.0 secs Computing kpt #: 7 total cpu time spent up to now is 45.8 secs Computing kpt #: 8 total cpu time spent up to now is 46.7 secs Computing kpt #: 9 total cpu time spent up to now is 47.5 secs Computing kpt #: 10 total cpu time spent up to now is 48.5 secs Computing kpt #: 11 total cpu time spent up to now is 49.5 secs Computing kpt #: 12 total cpu time spent up to now is 50.7 secs Computing kpt #: 13 total cpu time spent up to now is 51.6 secs Computing kpt #: 14 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 52.9 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 54.0 secs Computing kpt #: 16 total cpu time spent up to now is 55.2 secs Computing kpt #: 17 total cpu time spent up to now is 56.3 secs Computing kpt #: 18 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 57.6 secs Computing kpt #: 19 total cpu time spent up to now is 59.1 secs Computing kpt #: 20 total cpu time spent up to now is 59.9 secs Computing kpt #: 21 total cpu time spent up to now is 60.9 secs Computing kpt #: 22 total cpu time spent up to now is 61.8 secs Computing kpt #: 23 total cpu time spent up to now is 62.7 secs Computing kpt #: 24 total cpu time spent up to now is 63.7 secs Computing kpt #: 25 total cpu time spent up to now is 64.4 secs Computing kpt #: 26 total cpu time spent up to now is 65.2 secs Computing kpt #: 27 total cpu time spent up to now is 65.8 secs Computing kpt #: 28 total cpu time spent up to now is 66.5 secs Computing kpt #: 29 total cpu time spent up to now is 67.5 secs Computing kpt #: 30 total cpu time spent up to now is 68.3 secs Computing kpt #: 31 total cpu time spent up to now is 69.0 secs Computing kpt #: 32 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 70.4 secs Computing kpt #: 33 total cpu time spent up to now is 71.4 secs Computing kpt #: 34 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 72.5 secs Computing kpt #: 35 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 73.6 secs Computing kpt #: 36 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 74.7 secs Computing kpt #: 37 total cpu time spent up to now is 76.2 secs Computing kpt #: 38 total cpu time spent up to now is 77.6 secs Computing kpt #: 39 total cpu time spent up to now is 78.8 secs Computing kpt #: 40 total cpu time spent up to now is 80.6 secs Computing kpt #: 41 total cpu time spent up to now is 81.7 secs Computing kpt #: 42 total cpu time spent up to now is 82.8 secs Computing kpt #: 43 total cpu time spent up to now is 83.7 secs Computing kpt #: 44 total cpu time spent up to now is 84.5 secs Computing kpt #: 45 total cpu time spent up to now is 85.6 secs Computing kpt #: 46 total cpu time spent up to now is 86.6 secs Computing kpt #: 47 total cpu time spent up to now is 87.5 secs Computing kpt #: 48 total cpu time spent up to now is 88.9 secs Computing kpt #: 49 total cpu time spent up to now is 89.9 secs Computing kpt #: 50 total cpu time spent up to now is 90.7 secs Computing kpt #: 51 total cpu time spent up to now is 91.7 secs Computing kpt #: 52 total cpu time spent up to now is 92.6 secs Computing kpt #: 53 total cpu time spent up to now is 93.7 secs Computing kpt #: 54 total cpu time spent up to now is 94.7 secs Computing kpt #: 55 total cpu time spent up to now is 95.4 secs Computing kpt #: 56 total cpu time spent up to now is 96.1 secs Computing kpt #: 57 total cpu time spent up to now is 96.8 secs Computing kpt #: 58 total cpu time spent up to now is 97.5 secs Computing kpt #: 59 total cpu time spent up to now is 98.4 secs Computing kpt #: 60 total cpu time spent up to now is 99.5 secs Computing kpt #: 61 total cpu time spent up to now is 100.2 secs Computing kpt #: 62 total cpu time spent up to now is 101.4 secs Computing kpt #: 63 total cpu time spent up to now is 102.4 secs Computing kpt #: 64 total cpu time spent up to now is 103.1 secs Computing kpt #: 65 total cpu time spent up to now is 104.1 secs Computing kpt #: 66 total cpu time spent up to now is 104.9 secs Computing kpt #: 67 total cpu time spent up to now is 105.7 secs Computing kpt #: 68 total cpu time spent up to now is 106.7 secs Computing kpt #: 69 total cpu time spent up to now is 108.3 secs Computing kpt #: 70 total cpu time spent up to now is 109.0 secs Computing kpt #: 71 total cpu time spent up to now is 109.8 secs Computing kpt #: 72 total cpu time spent up to now is 110.7 secs Computing kpt #: 73 total cpu time spent up to now is 111.5 secs Computing kpt #: 74 total cpu time spent up to now is 112.7 secs Computing kpt #: 75 total cpu time spent up to now is 113.4 secs Computing kpt #: 76 total cpu time spent up to now is 114.1 secs Computing kpt #: 77 total cpu time spent up to now is 114.8 secs Computing kpt #: 78 total cpu time spent up to now is 115.4 secs Computing kpt #: 79 total cpu time spent up to now is 116.2 secs Computing kpt #: 80 total cpu time spent up to now is 116.9 secs Computing kpt #: 81 total cpu time spent up to now is 117.6 secs Computing kpt #: 82 total cpu time spent up to now is 118.4 secs Computing kpt #: 83 total cpu time spent up to now is 119.2 secs Computing kpt #: 84 total cpu time spent up to now is 120.0 secs Computing kpt #: 85 total cpu time spent up to now is 120.8 secs Computing kpt #: 86 total cpu time spent up to now is 121.7 secs Computing kpt #: 87 total cpu time spent up to now is 122.7 secs Computing kpt #: 88 total cpu time spent up to now is 123.6 secs Computing kpt #: 89 total cpu time spent up to now is 124.9 secs Computing kpt #: 90 total cpu time spent up to now is 126.0 secs Computing kpt #: 91 total cpu time spent up to now is 127.4 secs Computing kpt #: 92 total cpu time spent up to now is 128.7 secs Computing kpt #: 93 total cpu time spent up to now is 129.9 secs Computing kpt #: 94 total cpu time spent up to now is 130.7 secs Computing kpt #: 95 total cpu time spent up to now is 132.1 secs Computing kpt #: 96 total cpu time spent up to now is 133.4 secs Computing kpt #: 97 total cpu time spent up to now is 134.3 secs Computing kpt #: 98 total cpu time spent up to now is 136.4 secs Computing kpt #: 99 total cpu time spent up to now is 137.4 secs Computing kpt #: 100 total cpu time spent up to now is 138.2 secs Computing kpt #: 101 total cpu time spent up to now is 138.9 secs Computing kpt #: 102 total cpu time spent up to now is 140.1 secs Computing kpt #: 103 total cpu time spent up to now is 140.7 secs Computing kpt #: 104 total cpu time spent up to now is 141.7 secs Computing kpt #: 105 total cpu time spent up to now is 143.1 secs Computing kpt #: 106 total cpu time spent up to now is 143.9 secs Computing kpt #: 107 total cpu time spent up to now is 144.7 secs Computing kpt #: 108 total cpu time spent up to now is 145.5 secs Computing kpt #: 109 total cpu time spent up to now is 146.5 secs Computing kpt #: 110 total cpu time spent up to now is 147.1 secs Computing kpt #: 111 total cpu time spent up to now is 148.0 secs Computing kpt #: 112 total cpu time spent up to now is 149.2 secs Computing kpt #: 113 total cpu time spent up to now is 149.9 secs Computing kpt #: 114 total cpu time spent up to now is 150.5 secs Computing kpt #: 115 total cpu time spent up to now is 151.1 secs Computing kpt #: 116 total cpu time spent up to now is 151.7 secs Computing kpt #: 117 total cpu time spent up to now is 152.3 secs Computing kpt #: 118 total cpu time spent up to now is 152.9 secs Computing kpt #: 119 total cpu time spent up to now is 153.5 secs Computing kpt #: 120 total cpu time spent up to now is 154.2 secs Computing kpt #: 121 total cpu time spent up to now is 154.8 secs Computing kpt #: 122 total cpu time spent up to now is 155.5 secs Computing kpt #: 123 total cpu time spent up to now is 156.4 secs Computing kpt #: 124 total cpu time spent up to now is 157.1 secs Computing kpt #: 125 total cpu time spent up to now is 157.8 secs Computing kpt #: 126 total cpu time spent up to now is 158.6 secs Computing kpt #: 127 total cpu time spent up to now is 159.3 secs Computing kpt #: 128 total cpu time spent up to now is 160.3 secs Computing kpt #: 129 total cpu time spent up to now is 161.1 secs Computing kpt #: 130 total cpu time spent up to now is 162.0 secs Computing kpt #: 131 total cpu time spent up to now is 162.9 secs Computing kpt #: 132 total cpu time spent up to now is 164.0 secs Computing kpt #: 133 total cpu time spent up to now is 165.0 secs Computing kpt #: 134 total cpu time spent up to now is 166.0 secs Computing kpt #: 135 total cpu time spent up to now is 166.9 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 168.3 secs Computing kpt #: 137 total cpu time spent up to now is 169.2 secs Computing kpt #: 138 total cpu time spent up to now is 170.1 secs Computing kpt #: 139 total cpu time spent up to now is 170.9 secs Computing kpt #: 140 total cpu time spent up to now is 171.9 secs Computing kpt #: 141 total cpu time spent up to now is 172.8 secs Computing kpt #: 142 total cpu time spent up to now is 173.7 secs Computing kpt #: 143 total cpu time spent up to now is 174.5 secs Computing kpt #: 144 total cpu time spent up to now is 175.4 secs Computing kpt #: 145 total cpu time spent up to now is 176.3 secs Computing kpt #: 146 total cpu time spent up to now is 177.1 secs Computing kpt #: 147 total cpu time spent up to now is 178.1 secs Computing kpt #: 148 total cpu time spent up to now is 179.2 secs Computing kpt #: 149 total cpu time spent up to now is 180.4 secs Computing kpt #: 150 total cpu time spent up to now is 181.4 secs Computing kpt #: 151 total cpu time spent up to now is 182.2 secs Computing kpt #: 152 total cpu time spent up to now is 183.0 secs Computing kpt #: 153 total cpu time spent up to now is 183.7 secs Computing kpt #: 154 total cpu time spent up to now is 184.4 secs Computing kpt #: 155 total cpu time spent up to now is 185.1 secs Computing kpt #: 156 total cpu time spent up to now is 187.6 secs Computing kpt #: 157 total cpu time spent up to now is 188.2 secs Computing kpt #: 158 total cpu time spent up to now is 189.1 secs Computing kpt #: 159 total cpu time spent up to now is 189.7 secs Computing kpt #: 160 total cpu time spent up to now is 190.3 secs Computing kpt #: 161 total cpu time spent up to now is 191.0 secs Computing kpt #: 162 total cpu time spent up to now is 191.6 secs Computing kpt #: 163 total cpu time spent up to now is 192.1 secs Computing kpt #: 164 total cpu time spent up to now is 192.6 secs Computing kpt #: 165 total cpu time spent up to now is 193.4 secs Computing kpt #: 166 total cpu time spent up to now is 193.9 secs Computing kpt #: 167 total cpu time spent up to now is 194.5 secs Computing kpt #: 168 total cpu time spent up to now is 195.0 secs Computing kpt #: 169 total cpu time spent up to now is 195.9 secs Computing kpt #: 170 total cpu time spent up to now is 196.5 secs Computing kpt #: 171 total cpu time spent up to now is 197.3 secs Computing kpt #: 172 total cpu time spent up to now is 198.2 secs Computing kpt #: 173 total cpu time spent up to now is 199.0 secs Computing kpt #: 174 total cpu time spent up to now is 199.5 secs Computing kpt #: 175 total cpu time spent up to now is 200.1 secs Computing kpt #: 176 total cpu time spent up to now is 200.6 secs Computing kpt #: 177 total cpu time spent up to now is 201.2 secs Computing kpt #: 178 total cpu time spent up to now is 201.9 secs Computing kpt #: 179 total cpu time spent up to now is 202.5 secs Computing kpt #: 180 total cpu time spent up to now is 203.4 secs Computing kpt #: 181 total cpu time spent up to now is 204.3 secs Computing kpt #: 182 total cpu time spent up to now is 205.0 secs Computing kpt #: 183 total cpu time spent up to now is 205.7 secs Computing kpt #: 184 total cpu time spent up to now is 206.9 secs Computing kpt #: 185 total cpu time spent up to now is 207.7 secs Computing kpt #: 186 total cpu time spent up to now is 208.5 secs Computing kpt #: 187 total cpu time spent up to now is 209.3 secs Computing kpt #: 188 total cpu time spent up to now is 209.9 secs Computing kpt #: 189 total cpu time spent up to now is 210.5 secs Computing kpt #: 190 total cpu time spent up to now is 211.1 secs Computing kpt #: 191 total cpu time spent up to now is 211.6 secs Computing kpt #: 192 total cpu time spent up to now is 212.4 secs Computing kpt #: 193 total cpu time spent up to now is 213.5 secs Computing kpt #: 194 total cpu time spent up to now is 214.1 secs Computing kpt #: 195 total cpu time spent up to now is 214.8 secs Computing kpt #: 196 total cpu time spent up to now is 215.4 secs Computing kpt #: 197 total cpu time spent up to now is 216.1 secs Computing kpt #: 198 total cpu time spent up to now is 216.9 secs Computing kpt #: 199 total cpu time spent up to now is 218.2 secs Computing kpt #: 200 total cpu time spent up to now is 218.9 secs Computing kpt #: 201 total cpu time spent up to now is 219.6 secs Computing kpt #: 202 total cpu time spent up to now is 220.2 secs Computing kpt #: 203 total cpu time spent up to now is 221.2 secs Computing kpt #: 204 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 222.3 secs Computing kpt #: 205 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 223.7 secs Computing kpt #: 206 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 225.1 secs Computing kpt #: 207 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 226.4 secs Computing kpt #: 208 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 227.7 secs Computing kpt #: 209 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 229.1 secs Computing kpt #: 210 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 230.3 secs Computing kpt #: 211 total cpu time spent up to now is 231.2 secs Computing kpt #: 212 total cpu time spent up to now is 232.4 secs Computing kpt #: 213 total cpu time spent up to now is 233.5 secs Computing kpt #: 214 total cpu time spent up to now is 234.3 secs Computing kpt #: 215 total cpu time spent up to now is 235.3 secs Computing kpt #: 216 total cpu time spent up to now is 236.6 secs Computing kpt #: 217 total cpu time spent up to now is 237.5 secs Computing kpt #: 218 total cpu time spent up to now is 238.7 secs Computing kpt #: 219 total cpu time spent up to now is 239.8 secs Computing kpt #: 220 total cpu time spent up to now is 240.8 secs Computing kpt #: 221 total cpu time spent up to now is 241.7 secs Computing kpt #: 222 total cpu time spent up to now is 242.6 secs Computing kpt #: 223 total cpu time spent up to now is 243.4 secs Computing kpt #: 224 total cpu time spent up to now is 244.0 secs Computing kpt #: 225 total cpu time spent up to now is 244.8 secs Computing kpt #: 226 total cpu time spent up to now is 245.6 secs Computing kpt #: 227 total cpu time spent up to now is 246.4 secs Computing kpt #: 228 total cpu time spent up to now is 247.2 secs Computing kpt #: 229 total cpu time spent up to now is 247.9 secs Computing kpt #: 230 total cpu time spent up to now is 248.6 secs Computing kpt #: 231 total cpu time spent up to now is 249.3 secs Computing kpt #: 232 total cpu time spent up to now is 250.4 secs Computing kpt #: 233 total cpu time spent up to now is 251.3 secs Computing kpt #: 234 total cpu time spent up to now is 251.9 secs Computing kpt #: 235 total cpu time spent up to now is 252.6 secs Computing kpt #: 236 total cpu time spent up to now is 253.3 secs Computing kpt #: 237 total cpu time spent up to now is 253.9 secs Computing kpt #: 238 total cpu time spent up to now is 254.5 secs Computing kpt #: 239 total cpu time spent up to now is 255.3 secs Computing kpt #: 240 total cpu time spent up to now is 256.0 secs Computing kpt #: 241 total cpu time spent up to now is 256.8 secs Computing kpt #: 242 total cpu time spent up to now is 257.5 secs Computing kpt #: 243 total cpu time spent up to now is 258.3 secs Computing kpt #: 244 total cpu time spent up to now is 258.9 secs Computing kpt #: 245 total cpu time spent up to now is 259.6 secs Computing kpt #: 246 total cpu time spent up to now is 260.3 secs Computing kpt #: 247 total cpu time spent up to now is 261.0 secs Computing kpt #: 248 total cpu time spent up to now is 261.6 secs Computing kpt #: 249 total cpu time spent up to now is 262.2 secs Computing kpt #: 250 total cpu time spent up to now is 263.0 secs Computing kpt #: 251 total cpu time spent up to now is 263.8 secs Computing kpt #: 252 total cpu time spent up to now is 264.7 secs Computing kpt #: 253 total cpu time spent up to now is 265.5 secs Computing kpt #: 254 total cpu time spent up to now is 266.1 secs Computing kpt #: 255 total cpu time spent up to now is 267.0 secs Computing kpt #: 256 total cpu time spent up to now is 267.7 secs Computing kpt #: 257 total cpu time spent up to now is 268.5 secs Computing kpt #: 258 total cpu time spent up to now is 269.3 secs Computing kpt #: 259 total cpu time spent up to now is 270.0 secs Computing kpt #: 260 total cpu time spent up to now is 270.7 secs Computing kpt #: 261 total cpu time spent up to now is 271.5 secs Computing kpt #: 262 total cpu time spent up to now is 272.2 secs Computing kpt #: 263 total cpu time spent up to now is 272.8 secs Computing kpt #: 264 total cpu time spent up to now is 273.4 secs Computing kpt #: 265 total cpu time spent up to now is 274.0 secs Computing kpt #: 266 total cpu time spent up to now is 274.6 secs Computing kpt #: 267 total cpu time spent up to now is 275.2 secs Computing kpt #: 268 total cpu time spent up to now is 275.9 secs Computing kpt #: 269 total cpu time spent up to now is 276.5 secs Computing kpt #: 270 total cpu time spent up to now is 277.1 secs Computing kpt #: 271 total cpu time spent up to now is 277.8 secs Computing kpt #: 272 total cpu time spent up to now is 278.4 secs Computing kpt #: 273 total cpu time spent up to now is 279.0 secs Computing kpt #: 274 total cpu time spent up to now is 279.6 secs Computing kpt #: 275 total cpu time spent up to now is 280.1 secs Computing kpt #: 276 total cpu time spent up to now is 280.8 secs Computing kpt #: 277 total cpu time spent up to now is 281.5 secs Computing kpt #: 278 total cpu time spent up to now is 282.1 secs Computing kpt #: 279 total cpu time spent up to now is 282.8 secs Computing kpt #: 280 total cpu time spent up to now is 283.4 secs Computing kpt #: 281 total cpu time spent up to now is 284.1 secs Computing kpt #: 282 total cpu time spent up to now is 284.8 secs Computing kpt #: 283 total cpu time spent up to now is 285.5 secs Computing kpt #: 284 total cpu time spent up to now is 286.1 secs Computing kpt #: 285 total cpu time spent up to now is 286.8 secs Computing kpt #: 286 total cpu time spent up to now is 287.7 secs Computing kpt #: 287 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 289.0 secs Computing kpt #: 288 total cpu time spent up to now is 289.9 secs Computing kpt #: 289 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 291.1 secs Computing kpt #: 290 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 292.3 secs Computing kpt #: 291 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 293.6 secs Computing kpt #: 292 total cpu time spent up to now is 294.8 secs Computing kpt #: 293 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 296.0 secs Computing kpt #: 294 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 297.2 secs Computing kpt #: 295 total cpu time spent up to now is 298.1 secs Computing kpt #: 296 total cpu time spent up to now is 299.3 secs Computing kpt #: 297 total cpu time spent up to now is 300.1 secs Computing kpt #: 298 total cpu time spent up to now is 301.6 secs Computing kpt #: 299 total cpu time spent up to now is 302.4 secs Computing kpt #: 300 total cpu time spent up to now is 303.3 secs Computing kpt #: 301 total cpu time spent up to now is 304.3 secs Computing kpt #: 302 total cpu time spent up to now is 305.1 secs Computing kpt #: 303 total cpu time spent up to now is 306.2 secs Computing kpt #: 304 total cpu time spent up to now is 307.1 secs Computing kpt #: 305 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 308.3 secs Computing kpt #: 306 total cpu time spent up to now is 309.1 secs Computing kpt #: 307 total cpu time spent up to now is 310.2 secs Computing kpt #: 308 total cpu time spent up to now is 311.0 secs Computing kpt #: 309 total cpu time spent up to now is 311.9 secs Computing kpt #: 310 total cpu time spent up to now is 313.0 secs Computing kpt #: 311 total cpu time spent up to now is 313.9 secs Computing kpt #: 312 total cpu time spent up to now is 314.8 secs Computing kpt #: 313 total cpu time spent up to now is 315.6 secs Computing kpt #: 314 total cpu time spent up to now is 316.5 secs Computing kpt #: 315 total cpu time spent up to now is 317.3 secs Computing kpt #: 316 total cpu time spent up to now is 318.2 secs Computing kpt #: 317 total cpu time spent up to now is 319.2 secs Computing kpt #: 318 total cpu time spent up to now is 320.0 secs Computing kpt #: 319 total cpu time spent up to now is 320.9 secs Computing kpt #: 320 total cpu time spent up to now is 321.6 secs ethr = 6.25E-11, avg # of iterations = 61.9 total cpu time spent up to now is 321.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1982 -18.1982 -17.8205 -17.8205 -17.8205 -17.8205 -8.0850 -8.0850 1.9200 1.9200 2.2267 2.2267 2.2267 2.2267 5.3628 5.3628 7.5453 7.5453 7.5453 7.5453 9.4483 9.4483 k = 0.0104-0.0060 0.0085 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8206 -17.8206 -17.8205 -17.8205 -8.0847 -8.0847 1.9193 1.9193 2.2249 2.2249 2.2267 2.2267 5.3676 5.3676 7.5428 7.5428 7.5459 7.5459 9.4477 9.4477 k = 0.0208-0.0120 0.0170 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8207 -17.8207 -17.8206 -17.8206 -8.0837 -8.0837 1.9169 1.9169 2.2198 2.2198 2.2268 2.2268 5.3820 5.3820 7.5353 7.5353 7.5479 7.5479 9.4461 9.4461 k = 0.0312-0.0180 0.0255 ( 2625 PWs) bands (ev): -36.9378 -36.9378 -18.1984 -18.1984 -17.8208 -17.8208 -17.8206 -17.8206 -8.0819 -8.0819 1.9130 1.9130 2.2114 2.2114 2.2268 2.2268 5.4058 5.4058 7.5231 7.5231 7.5513 7.5513 9.4432 9.4432 k = 0.0417-0.0241 0.0340 ( 2617 PWs) bands (ev): -36.9378 -36.9378 -18.1985 -18.1985 -17.8210 -17.8210 -17.8207 -17.8207 -8.0796 -8.0796 1.9071 1.9071 2.2004 2.2004 2.2269 2.2269 5.4387 5.4387 7.5062 7.5062 7.5559 7.5559 9.4386 9.4386 k = 0.0521-0.0301 0.0425 ( 2597 PWs) bands (ev): -36.9377 -36.9377 -18.1986 -18.1986 -17.8212 -17.8212 -17.8208 -17.8208 -8.0765 -8.0765 1.8991 1.8991 2.1873 2.1873 2.2270 2.2270 5.4804 5.4804 7.4849 7.4849 7.5619 7.5619 9.4320 9.4320 k = 0.0625-0.0361 0.0510 ( 2601 PWs) bands (ev): -36.9377 -36.9377 -18.1989 -18.1989 -17.8216 -17.8216 -17.8209 -17.8209 -8.0728 -8.0728 1.8886 1.8887 2.1728 2.1728 2.2272 2.2272 5.5303 5.5303 7.4592 7.4592 7.5692 7.5692 9.4229 9.4229 k = 0.0729-0.0421 0.0595 ( 2601 PWs) bands (ev): -36.9377 -36.9377 -18.1992 -18.1992 -17.8221 -17.8221 -17.8211 -17.8211 -8.0685 -8.0685 1.8754 1.8754 2.1577 2.1577 2.2274 2.2274 5.5879 5.5879 7.4297 7.4297 7.5777 7.5777 9.4113 9.4113 k = 0.0833-0.0481 0.0680 ( 2577 PWs) bands (ev): -36.9376 -36.9376 -18.1994 -18.1994 -17.8225 -17.8225 -17.8211 -17.8211 -8.0635 -8.0635 1.8590 1.8590 2.1428 2.1428 2.2276 2.2276 5.6527 5.6527 7.3966 7.3966 7.5875 7.5875 9.3970 9.3970 k = 0.0938-0.0541 0.0765 ( 2577 PWs) bands (ev): -36.9376 -36.9376 -18.1998 -18.1998 -17.8231 -17.8231 -17.8214 -17.8214 -8.0579 -8.0579 1.8394 1.8394 2.1287 2.1287 2.2279 2.2279 5.7241 5.7241 7.3605 7.3605 7.5985 7.5985 9.3798 9.3798 k = 0.1042-0.0601 0.0851 ( 2577 PWs) bands (ev): -36.9375 -36.9375 -18.2002 -18.2002 -17.8238 -17.8238 -17.8216 -17.8216 -8.0518 -8.0518 1.8163 1.8163 2.1159 2.1159 2.2282 2.2282 5.8013 5.8013 7.3216 7.3216 7.6107 7.6107 9.3599 9.3599 k = 0.1146-0.0662 0.0936 ( 2577 PWs) bands (ev): -36.9375 -36.9375 -18.2006 -18.2006 -17.8245 -17.8245 -17.8219 -17.8219 -8.0451 -8.0451 1.7901 1.7901 2.1048 2.1048 2.2286 2.2286 5.8838 5.8838 7.2806 7.2806 7.6240 7.6240 9.3372 9.3372 k = 0.1250-0.0722 0.1021 ( 2585 PWs) bands (ev): -36.9375 -36.9375 -18.2011 -18.2011 -17.8252 -17.8252 -17.8222 -17.8222 -8.0379 -8.0379 1.7610 1.7610 2.0953 2.0953 2.2290 2.2290 5.9706 5.9706 7.2381 7.2381 7.6385 7.6385 9.3119 9.3119 k = 0.1354-0.0782 0.1106 ( 2585 PWs) bands (ev): -36.9374 -36.9374 -18.2016 -18.2016 -17.8261 -17.8261 -17.8225 -17.8225 -8.0303 -8.0303 1.7295 1.7295 2.0874 2.0874 2.2295 2.2295 6.0609 6.0609 7.1948 7.1948 7.6540 7.6540 9.2840 9.2840 k = 0.1458-0.0842 0.1191 ( 2585 PWs) bands (ev): -36.9374 -36.9374 -18.2022 -18.2022 -17.8269 -17.8269 -17.8228 -17.8228 -8.0221 -8.0221 1.6961 1.6961 2.0810 2.0810 2.2300 2.2300 6.1534 6.1534 7.1519 7.1519 7.6707 7.6707 9.2538 9.2538 k = 0.1562-0.0902 0.1276 ( 2585 PWs) bands (ev): -36.9373 -36.9373 -18.2027 -18.2027 -17.8278 -17.8278 -17.8231 -17.8231 -8.0135 -8.0135 1.6614 1.6614 2.0758 2.0758 2.2307 2.2307 6.2466 6.2466 7.1109 7.1109 7.6883 7.6883 9.2213 9.2213 k = 0.1667-0.0962 0.1361 ( 2593 PWs) bands (ev): -36.9373 -36.9373 -18.2034 -18.2034 -17.8288 -17.8288 -17.8235 -17.8235 -8.0046 -8.0046 1.6257 1.6257 2.0717 2.0717 2.2314 2.2314 6.3378 6.3378 7.0740 7.0740 7.7068 7.7068 9.1868 9.1868 k = 0.1771-0.1022 0.1446 ( 2593 PWs) bands (ev): -36.9372 -36.9372 -18.2040 -18.2040 -17.8297 -17.8297 -17.8238 -17.8238 -7.9953 -7.9953 1.5895 1.5895 2.0685 2.0685 2.2322 2.2322 6.4228 6.4228 7.0455 7.0455 7.7263 7.7263 9.1502 9.1502 k = 0.1875-0.1083 0.1531 ( 2577 PWs) bands (ev): -36.9371 -36.9371 -18.2045 -18.2045 -17.8307 -17.8307 -17.8241 -17.8241 -7.9857 -7.9857 1.5531 1.5531 2.0660 2.0660 2.2331 2.2331 6.4948 6.4948 7.0320 7.0320 7.7467 7.7467 9.1115 9.1115 k = 0.1979-0.1143 0.1616 ( 2573 PWs) bands (ev): -36.9371 -36.9371 -18.2052 -18.2052 -17.8317 -17.8317 -17.8245 -17.8245 -7.9758 -7.9758 1.5169 1.5169 2.0641 2.0641 2.2341 2.2341 6.5445 6.5445 7.0424 7.0424 7.7677 7.7677 9.0698 9.0698 k = 0.2083-0.1203 0.1701 ( 2573 PWs) bands (ev): -36.9370 -36.9370 -18.2058 -18.2058 -17.8327 -17.8327 -17.8249 -17.8249 -7.9657 -7.9657 1.4811 1.4811 2.0628 2.0628 2.2351 2.2351 6.5652 6.5652 7.0830 7.0830 7.7894 7.7894 9.0203 9.0203 k = 0.2188-0.1263 0.1786 ( 2573 PWs) bands (ev): -36.9369 -36.9369 -18.2065 -18.2065 -17.8338 -17.8338 -17.8253 -17.8253 -7.9554 -7.9554 1.4460 1.4460 2.0620 2.0620 2.2363 2.2363 6.5592 6.5592 7.1511 7.1511 7.8118 7.8118 8.9547 8.9547 k = 0.2292-0.1323 0.1871 ( 2557 PWs) bands (ev): -36.9368 -36.9368 -18.2071 -18.2071 -17.8347 -17.8347 -17.8257 -17.8257 -7.9449 -7.9449 1.4116 1.4116 2.0615 2.0615 2.2375 2.2375 6.5349 6.5349 7.2376 7.2376 7.8347 7.8347 8.8803 8.8803 k = 0.2396-0.1383 0.1956 ( 2557 PWs) bands (ev): -36.9368 -36.9368 -18.2078 -18.2078 -17.8358 -17.8358 -17.8261 -17.8261 -7.9344 -7.9344 1.3783 1.3783 2.0614 2.0614 2.2388 2.2388 6.4998 6.4998 7.3340 7.3340 7.8580 7.8580 8.8049 8.8049 k = 0.2500-0.1443 0.2041 ( 2557 PWs) bands (ev): -36.9367 -36.9367 -18.2085 -18.2085 -17.8369 -17.8369 -17.8265 -17.8265 -7.9238 -7.9238 1.3460 1.3460 2.0616 2.0616 2.2402 2.2402 6.4586 6.4586 7.4338 7.4338 7.8817 7.8817 8.7326 8.7326 k = 0.2604-0.1504 0.2126 ( 2557 PWs) bands (ev): -36.9366 -36.9366 -18.2092 -18.2092 -17.8380 -17.8380 -17.8269 -17.8269 -7.9132 -7.9132 1.3150 1.3150 2.0620 2.0620 2.2417 2.2417 6.4142 6.4142 7.5316 7.5316 7.9057 7.9057 8.6670 8.6670 k = 0.2708-0.1564 0.2211 ( 2566 PWs) bands (ev): -36.9366 -36.9366 -18.2100 -18.2100 -17.8391 -17.8391 -17.8273 -17.8273 -7.9027 -7.9027 1.2853 1.2853 2.0626 2.0626 2.2432 2.2432 6.3682 6.3682 7.6218 7.6218 7.9299 7.9299 8.6128 8.6128 k = 0.2812-0.1624 0.2296 ( 2558 PWs) bands (ev): -36.9365 -36.9365 -18.2106 -18.2106 -17.8401 -17.8401 -17.8277 -17.8277 -7.8922 -7.8922 1.2569 1.2569 2.0634 2.0634 2.2448 2.2448 6.3218 6.3218 7.6977 7.6977 7.9541 7.9541 8.5763 8.5763 k = 0.2917-0.1684 0.2381 ( 2558 PWs) bands (ev): -36.9364 -36.9364 -18.2113 -18.2113 -17.8411 -17.8411 -17.8281 -17.8281 -7.8819 -7.8819 1.2299 1.2299 2.0644 2.0644 2.2465 2.2465 6.2756 6.2756 7.7516 7.7516 7.9783 7.9783 8.5649 8.5649 k = 0.3021-0.1744 0.2467 ( 2558 PWs) bands (ev): -36.9364 -36.9364 -18.2120 -18.2120 -17.8421 -17.8421 -17.8284 -17.8284 -7.8718 -7.8718 1.2043 1.2043 2.0655 2.0655 2.2482 2.2482 6.2301 6.2301 7.7774 7.7774 8.0024 8.0024 8.5840 8.5840 k = 0.3125-0.1804 0.2552 ( 2554 PWs) bands (ev): -36.9363 -36.9363 -18.2126 -18.2126 -17.8431 -17.8431 -17.8288 -17.8288 -7.8618 -7.8618 1.1802 1.1802 2.0667 2.0667 2.2499 2.2499 6.1856 6.1856 7.7750 7.7750 8.0263 8.0263 8.6238 8.6238 k = 0.3229-0.1864 0.2637 ( 2562 PWs) bands (ev): -36.9363 -36.9363 -18.2133 -18.2133 -17.8441 -17.8441 -17.8292 -17.8292 -7.8522 -7.8522 1.1575 1.1575 2.0680 2.0680 2.2516 2.2516 6.1425 6.1425 7.7502 7.7502 8.0498 8.0498 8.5952 8.5952 k = 0.3333-0.1925 0.2722 ( 2562 PWs) bands (ev): -36.9362 -36.9362 -18.2139 -18.2139 -17.8451 -17.8451 -17.8295 -17.8295 -7.8428 -7.8428 1.1364 1.1364 2.0694 2.0694 2.2533 2.2533 6.1010 6.1010 7.7104 7.7104 8.0728 8.0728 8.5600 8.5600 k = 0.3438-0.1985 0.2807 ( 2566 PWs) bands (ev): -36.9361 -36.9361 -18.2145 -18.2145 -17.8460 -17.8460 -17.8299 -17.8299 -7.8338 -7.8338 1.1167 1.1167 2.0708 2.0708 2.2551 2.2551 6.0613 6.0613 7.6620 7.6620 8.0952 8.0952 8.5259 8.5259 k = 0.3542-0.2045 0.2892 ( 2554 PWs) bands (ev): -36.9361 -36.9361 -18.2150 -18.2150 -17.8468 -17.8468 -17.8302 -17.8302 -7.8252 -7.8252 1.0984 1.0984 2.0722 2.0722 2.2568 2.2568 6.0236 6.0236 7.6095 7.6095 8.1170 8.1170 8.4932 8.4932 k = 0.3646-0.2105 0.2977 ( 2546 PWs) bands (ev): -36.9360 -36.9360 -18.2155 -18.2155 -17.8476 -17.8476 -17.8305 -17.8305 -7.8170 -7.8170 1.0816 1.0816 2.0736 2.0736 2.2585 2.2585 5.9879 5.9879 7.5556 7.5556 8.1378 8.1378 8.4620 8.4621 k = 0.3750-0.2165 0.3062 ( 2546 PWs) bands (ev): -36.9360 -36.9360 -18.2161 -18.2161 -17.8483 -17.8483 -17.8308 -17.8308 -7.8092 -7.8092 1.0662 1.0662 2.0750 2.0750 2.2601 2.2601 5.9545 5.9545 7.5023 7.5023 8.1577 8.1577 8.4326 8.4326 k = 0.3854-0.2225 0.3147 ( 2546 PWs) bands (ev): -36.9359 -36.9359 -18.2165 -18.2165 -17.8490 -17.8490 -17.8311 -17.8311 -7.8019 -7.8019 1.0522 1.0522 2.0764 2.0764 2.2616 2.2616 5.9233 5.9233 7.4507 7.4507 8.1765 8.1765 8.4051 8.4051 k = 0.3958-0.2285 0.3232 ( 2538 PWs) bands (ev): -36.9359 -36.9359 -18.2170 -18.2170 -17.8497 -17.8497 -17.8313 -17.8313 -7.7952 -7.7952 1.0396 1.0396 2.0777 2.0777 2.2631 2.2631 5.8946 5.8946 7.4019 7.4019 8.1942 8.1942 8.3797 8.3797 k = 0.4062-0.2345 0.3317 ( 2530 PWs) bands (ev): -36.9358 -36.9358 -18.2173 -18.2173 -17.8503 -17.8503 -17.8315 -17.8315 -7.7890 -7.7890 1.0282 1.0282 2.0790 2.0790 2.2645 2.2645 5.8684 5.8684 7.3565 7.3565 8.2106 8.2106 8.3565 8.3565 k = 0.4167-0.2406 0.3402 ( 2526 PWs) bands (ev): -36.9358 -36.9358 -18.2177 -18.2177 -17.8508 -17.8508 -17.8317 -17.8317 -7.7834 -7.7834 1.0182 1.0182 2.0801 2.0801 2.2658 2.2658 5.8447 5.8447 7.3149 7.3149 8.2255 8.2255 8.3354 8.3354 k = 0.4271-0.2466 0.3487 ( 2530 PWs) bands (ev): -36.9358 -36.9358 -18.2180 -18.2180 -17.8513 -17.8513 -17.8319 -17.8319 -7.7784 -7.7784 1.0094 1.0094 2.0812 2.0812 2.2669 2.2669 5.8237 5.8237 7.2775 7.2775 8.2388 8.2388 8.3167 8.3167 k = 0.4375-0.2526 0.3572 ( 2534 PWs) bands (ev): -36.9357 -36.9357 -18.2183 -18.2183 -17.8517 -17.8517 -17.8320 -17.8320 -7.7740 -7.7740 1.0019 1.0019 2.0821 2.0821 2.2679 2.2679 5.8054 5.8054 7.2446 7.2446 8.2505 8.2505 8.3003 8.3003 k = 0.4479-0.2586 0.3657 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2186 -18.2186 -17.8521 -17.8521 -17.8322 -17.8322 -7.7702 -7.7702 0.9956 0.9956 2.0829 2.0829 2.2688 2.2688 5.7898 5.7898 7.2164 7.2164 8.2603 8.2603 8.2864 8.2864 k = 0.4583-0.2646 0.3742 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2188 -18.2188 -17.8524 -17.8524 -17.8324 -17.8324 -7.7672 -7.7672 0.9905 0.9905 2.0836 2.0836 2.2696 2.2696 5.7770 5.7770 7.1931 7.1931 8.2675 8.2675 8.2750 8.2750 k = 0.4688-0.2706 0.3827 ( 2534 PWs) bands (ev): -36.9357 -36.9357 -18.2190 -18.2190 -17.8526 -17.8526 -17.8324 -17.8324 -7.7647 -7.7647 0.9865 0.9865 2.0842 2.0842 2.2701 2.2701 5.7670 5.7670 7.1749 7.1749 8.2660 8.2660 8.2686 8.2686 k = 0.4792-0.2766 0.3912 ( 2534 PWs) bands (ev): -36.9357 -36.9357 -18.2191 -18.2191 -17.8528 -17.8528 -17.8325 -17.8325 -7.7630 -7.7630 0.9837 0.9837 2.0846 2.0846 2.2706 2.2706 5.7598 5.7598 7.1618 7.1618 8.2596 8.2596 8.2643 8.2643 k = 0.4896-0.2827 0.3997 ( 2526 PWs) bands (ev): -36.9357 -36.9357 -18.2191 -18.2191 -17.8529 -17.8529 -17.8325 -17.8325 -7.7620 -7.7620 0.9820 0.9820 2.0848 2.0848 2.2708 2.2708 5.7555 5.7555 7.1539 7.1539 8.2558 8.2558 8.2611 8.2611 k = 0.5000-0.2887 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2192 -18.2192 -17.8530 -17.8530 -17.8325 -17.8325 -7.7616 -7.7616 0.9814 0.9814 2.0849 2.0849 2.2709 2.2709 5.7541 5.7541 7.1512 7.1512 8.2545 8.2545 8.2598 8.2598 k = 0.5000-0.2887 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2192 -18.2192 -17.8530 -17.8530 -17.8325 -17.8325 -7.7616 -7.7616 0.9814 0.9814 2.0849 2.0849 2.2709 2.2709 5.7541 5.7541 7.1512 7.1512 8.2545 8.2545 8.2598 8.2598 k = 0.5000-0.2766 0.4168 ( 2528 PWs) bands (ev): -36.9357 -36.9357 -18.2196 -18.2187 -17.8534 -17.8525 -17.8325 -17.8325 -7.7618 -7.7614 0.9823 0.9825 2.0838 2.0842 2.2696 2.2703 5.7550 5.7551 7.1499 7.1527 8.2404 8.2448 8.2576 8.2600 k = 0.5000-0.2646 0.4253 ( 2532 PWs) bands (ev): -36.9357 -36.9357 -18.2200 -18.2183 -17.8538 -17.8520 -17.8326 -17.8325 -7.7620 -7.7613 0.9852 0.9857 2.0810 2.0817 2.2663 2.2678 5.7579 5.7580 7.1487 7.1541 8.2194 8.2250 8.2589 8.2604 k = 0.5000-0.2526 0.4338 ( 2532 PWs) bands (ev): -36.9357 -36.9357 -18.2204 -18.2179 -17.8542 -17.8515 -17.8326 -17.8326 -7.7621 -7.7611 0.9902 0.9908 2.0763 2.0774 2.2613 2.2636 5.7625 5.7627 7.1476 7.1556 8.1994 8.2049 8.2610 8.2623 k = 0.5000-0.2406 0.4423 ( 2536 PWs) bands (ev): -36.9357 -36.9357 -18.2208 -18.2175 -17.8546 -17.8510 -17.8327 -17.8327 -7.7623 -7.7609 0.9971 0.9979 2.0697 2.0712 2.2547 2.2579 5.7690 5.7691 7.1466 7.1572 8.1810 8.1861 8.2640 8.2652 k = 0.5000-0.2285 0.4508 ( 2536 PWs) bands (ev): -36.9357 -36.9357 -18.2212 -18.2171 -17.8550 -17.8505 -17.8328 -17.8328 -7.7625 -7.7608 1.0059 1.0070 2.0610 2.0630 2.2467 2.2508 5.7771 5.7772 7.1457 7.1587 8.1642 8.1688 8.2677 8.2690 k = 0.5000-0.2165 0.4593 ( 2534 PWs) bands (ev): -36.9357 -36.9357 -18.2215 -18.2167 -17.8554 -17.8499 -17.8329 -17.8329 -7.7626 -7.7606 1.0168 1.0180 2.0500 2.0526 2.2376 2.2426 5.7867 5.7869 7.1449 7.1603 8.1490 8.1531 8.2721 8.2735 k = 0.5000-0.2045 0.4678 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2219 -18.2164 -17.8557 -17.8494 -17.8331 -17.8330 -7.7628 -7.7605 1.0295 1.0309 2.0368 2.0400 2.2278 2.2338 5.7977 5.7979 7.1442 7.1619 8.1353 8.1389 8.2772 8.2787 k = 0.5000-0.1925 0.4763 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2222 -18.2160 -17.8560 -17.8489 -17.8332 -17.8331 -7.7630 -7.7604 1.0441 1.0457 2.0211 2.0249 2.2176 2.2246 5.8099 5.8100 7.1436 7.1635 8.1231 8.1262 8.2829 8.2846 k = 0.5000-0.1804 0.4848 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2226 -18.2156 -17.8563 -17.8483 -17.8334 -17.8333 -7.7631 -7.7602 1.0606 1.0624 2.0029 2.0073 2.2072 2.2153 5.8230 5.8231 7.1432 7.1650 8.1121 8.1148 8.2892 8.2910 k = 0.5000-0.1684 0.4933 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2229 -18.2153 -17.8566 -17.8478 -17.8337 -17.8334 -7.7633 -7.7601 1.0788 1.0808 1.9823 1.9872 2.1971 2.2061 5.8369 5.8370 7.1428 7.1665 8.1025 8.1047 8.2958 8.2978 k = 0.5000-0.1564 0.5018 ( 2558 PWs) bands (ev): -36.9357 -36.9357 -18.2232 -18.2150 -17.8569 -17.8472 -17.8340 -17.8336 -7.7634 -7.7600 1.0987 1.1008 1.9592 1.9647 2.1874 2.1972 5.8513 5.8513 7.1425 7.1680 8.0940 8.0958 8.3029 8.3050 k = 0.5000-0.1443 0.5103 ( 2560 PWs) bands (ev): -36.9357 -36.9357 -18.2235 -18.2147 -17.8571 -17.8467 -17.8342 -17.8337 -7.7635 -7.7599 1.1202 1.1226 1.9339 1.9398 2.1783 2.1889 5.8659 5.8659 7.1423 7.1694 8.0867 8.0880 8.3102 8.3125 k = 0.5000-0.1323 0.5188 ( 2556 PWs) bands (ev): -36.9357 -36.9357 -18.2238 -18.2144 -17.8573 -17.8461 -17.8345 -17.8338 -7.7637 -7.7598 1.1433 1.1458 1.9065 1.9128 2.1699 2.1811 5.8805 5.8806 7.1423 7.1707 8.0803 8.0812 8.3177 8.3202 k = 0.5000-0.1203 0.5273 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2141 -17.8575 -17.8455 -17.8348 -17.8339 -7.7638 -7.7597 1.1678 1.1705 1.8774 1.8839 2.1621 2.1739 5.8949 5.8951 7.1422 7.1719 8.0748 8.0754 8.3252 8.3279 k = 0.5000-0.1083 0.5358 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2242 -18.2138 -17.8577 -17.8449 -17.8351 -17.8341 -7.7639 -7.7596 1.1937 1.1964 1.8468 1.8535 2.1551 2.1673 5.9088 5.9090 7.1422 7.1731 8.0701 8.0703 8.3325 8.3354 k = 0.5000-0.0962 0.5443 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2244 -18.2136 -17.8579 -17.8443 -17.8355 -17.8342 -7.7640 -7.7595 1.2206 1.2235 1.8150 1.8219 2.1488 2.1614 5.9219 5.9222 7.1423 7.1742 8.0660 8.0661 8.3396 8.3426 k = 0.5000-0.0842 0.5528 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2246 -18.2134 -17.8580 -17.8437 -17.8359 -17.8343 -7.7641 -7.7594 1.2486 1.2516 1.7824 1.7894 2.1432 2.1562 5.9341 5.9345 7.1423 7.1751 8.0625 8.0628 8.3463 8.3495 k = 0.5000-0.0722 0.5613 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2247 -18.2132 -17.8581 -17.8432 -17.8363 -17.8344 -7.7642 -7.7594 1.2772 1.2802 1.7495 1.7567 2.1383 2.1517 5.9451 5.9456 7.1424 7.1760 8.0595 8.0600 8.3524 8.3557 k = 0.5000-0.0601 0.5698 ( 2556 PWs) bands (ev): -36.9357 -36.9357 -18.2249 -18.2130 -17.8583 -17.8426 -17.8367 -17.8345 -7.7642 -7.7593 1.3060 1.3090 1.7167 1.7241 2.1342 2.1478 5.9548 5.9553 7.1425 7.1767 8.0570 8.0577 8.3578 8.3612 k = 0.5000-0.0481 0.5784 ( 2552 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2129 -17.8583 -17.8421 -17.8371 -17.8345 -7.7643 -7.7593 1.3345 1.3374 1.6849 1.6925 2.1309 2.1446 5.9630 5.9636 7.1426 7.1773 8.0551 8.0560 8.3624 8.3660 k = 0.5000-0.0361 0.5869 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2128 -17.8584 -17.8416 -17.8375 -17.8346 -7.7643 -7.7592 1.3615 1.3643 1.6552 1.6630 2.1282 2.1421 5.9694 5.9701 7.1427 7.1778 8.0537 8.0547 8.3661 8.3697 k = 0.5000-0.0241 0.5954 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2127 -17.8584 -17.8412 -17.8378 -17.8346 -7.7644 -7.7592 1.3852 1.3877 1.6296 1.6376 2.1264 2.1403 5.9742 5.9748 7.1428 7.1781 8.0527 8.0538 8.3688 8.3725 k = 0.5000-0.0120 0.6039 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2127 -17.8585 -17.8409 -17.8381 -17.8346 -7.7644 -7.7592 1.4024 1.4046 1.6112 1.6196 2.1252 2.1392 5.9770 5.9777 7.1428 7.1783 8.0521 8.0532 8.3705 8.3742 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -36.9357 -36.9357 -18.2253 -18.2128 -17.8586 -17.8409 -17.8383 -17.8348 -7.7644 -7.7592 1.4088 1.4109 1.6043 1.6128 2.1248 2.1389 5.9779 5.9786 7.1427 7.1783 8.0518 8.0529 8.3709 8.3747 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -36.9357 -36.9357 -18.2253 -18.2128 -17.8586 -17.8409 -17.8383 -17.8348 -7.7644 -7.7592 1.4088 1.4109 1.6043 1.6128 2.1248 2.1389 5.9779 5.9786 7.1427 7.1783 8.0518 8.0529 8.3709 8.3747 k = 0.4926 0.0127 0.6124 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8585 -17.8408 -17.8381 -17.8346 -7.7645 -7.7593 1.4055 1.4079 1.6077 1.6159 2.1254 2.1394 5.9785 5.9793 7.1431 7.1786 8.0498 8.0515 8.3726 8.3766 k = 0.4853 0.0255 0.6124 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8584 -17.8410 -17.8380 -17.8346 -7.7647 -7.7595 1.3963 1.3995 1.6166 1.6242 2.1269 2.1411 5.9801 5.9811 7.1439 7.1792 8.0434 8.0463 8.3776 8.3823 k = 0.4779 0.0382 0.6124 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2127 -17.8584 -17.8411 -17.8378 -17.8345 -7.7650 -7.7599 1.3832 1.3875 1.6292 1.6360 2.1297 2.1439 5.9827 5.9839 7.1454 7.1806 8.0326 8.0368 8.3861 8.3918 k = 0.4706 0.0509 0.6124 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2127 -17.8583 -17.8413 -17.8376 -17.8344 -7.7654 -7.7603 1.3680 1.3733 1.6435 1.6495 2.1336 2.1479 5.9861 5.9875 7.1479 7.1827 8.0176 8.0230 8.3979 8.4046 k = 0.4632 0.0637 0.6124 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2249 -18.2127 -17.8583 -17.8415 -17.8374 -17.8342 -7.7659 -7.7609 1.3519 1.3581 1.6583 1.6636 2.1387 2.1529 5.9903 5.9918 7.1515 7.1859 7.9986 8.0050 8.4126 8.4202 k = 0.4559 0.0764 0.6124 ( 2543 PWs) bands (ev): -36.9357 -36.9357 -18.2248 -18.2128 -17.8582 -17.8417 -17.8372 -17.8341 -7.7665 -7.7615 1.3356 1.3427 1.6726 1.6773 2.1449 2.1589 5.9949 5.9966 7.1564 7.1903 7.9762 7.9834 8.4296 8.4380 k = 0.4485 0.0891 0.6124 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2247 -18.2128 -17.8582 -17.8419 -17.8370 -17.8339 -7.7670 -7.7621 1.3198 1.3277 1.6859 1.6902 2.1521 2.1658 6.0000 6.0017 7.1625 7.1959 7.9510 7.9589 8.4483 8.4574 k = 0.4412 0.1019 0.6124 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2246 -18.2129 -17.8581 -17.8421 -17.8369 -17.8338 -7.7676 -7.7627 1.3048 1.3133 1.6979 1.7019 2.1601 2.1731 6.0052 6.0069 7.1701 7.2028 7.9236 7.9320 8.4682 8.4780 k = 0.4338 0.1146 0.6124 ( 2551 PWs) bands (ev): -36.9357 -36.9357 -18.2245 -18.2129 -17.8581 -17.8423 -17.8367 -17.8336 -7.7682 -7.7634 1.2909 1.3000 1.7085 1.7121 2.1686 2.1808 6.0104 6.0121 7.1789 7.2109 7.8948 7.9036 8.4891 8.4993 k = 0.4265 0.1274 0.6124 ( 2553 PWs) bands (ev): -36.9357 -36.9357 -18.2244 -18.2130 -17.8581 -17.8425 -17.8366 -17.8335 -7.7687 -7.7640 1.2783 1.2879 1.7176 1.7210 2.1772 2.1885 6.0155 6.0172 7.1889 7.2201 7.8653 7.8743 8.5104 8.5210 k = 0.4191 0.1401 0.6124 ( 2555 PWs) bands (ev): -36.9357 -36.9357 -18.2243 -18.2130 -17.8581 -17.8427 -17.8365 -17.8333 -7.7692 -7.7645 1.2672 1.2772 1.7253 1.7283 2.1858 2.1958 6.0203 6.0219 7.1998 7.2301 7.8363 7.8453 8.5321 8.5430 k = 0.4118 0.1528 0.6124 ( 2557 PWs) bands (ev): -36.9357 -36.9357 -18.2242 -18.2131 -17.8580 -17.8428 -17.8363 -17.8332 -7.7697 -7.7651 1.2576 1.2679 1.7317 1.7343 2.1938 2.2025 6.0246 6.0262 7.2112 7.2406 7.8085 7.8174 8.5539 8.5650 k = 0.4044 0.1656 0.6124 ( 2559 PWs) bands (ev): -36.9357 -36.9357 -18.2241 -18.2131 -17.8580 -17.8429 -17.8362 -17.8331 -7.7700 -7.7655 1.2496 1.2602 1.7368 1.7389 2.2011 2.2082 6.0283 6.0299 7.2224 7.2509 7.7833 7.7918 8.5756 8.5870 k = 0.3971 0.1783 0.6124 ( 2560 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8430 -17.8362 -17.8330 -7.7703 -7.7658 1.2433 1.2541 1.7407 1.7423 2.2073 2.2128 6.0313 6.0328 7.2326 7.2602 7.7619 7.7698 8.5971 8.6086 k = 0.3897 0.1910 0.6124 ( 2564 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8430 -17.8361 -17.8330 -7.7706 -7.7661 1.2388 1.2498 1.7435 1.7447 2.2121 2.2160 6.0335 6.0350 7.2410 7.2678 7.7454 7.7527 8.6181 8.6298 k = 0.3824 0.2038 0.6124 ( 2564 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7662 1.2361 1.2471 1.7453 1.7459 2.2154 2.2176 6.0349 6.0363 7.2464 7.2727 7.7351 7.7418 8.6374 8.6496 k = 0.3750 0.2165 0.6124 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.3750 0.2165 0.6124 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.3676 0.2123 0.6004 ( 2570 PWs) bands (ev): -36.9358 -36.9358 -18.2240 -18.2130 -17.8581 -17.8424 -17.8364 -17.8329 -7.7724 -7.7679 1.2603 1.2741 1.7116 1.7147 2.2178 2.2189 6.0703 6.0721 7.2666 7.2929 7.6956 7.7020 8.6627 8.6760 k = 0.3603 0.2080 0.5884 ( 2570 PWs) bands (ev): -36.9358 -36.9358 -18.2240 -18.2128 -17.8580 -17.8417 -17.8367 -17.8327 -7.7744 -7.7697 1.2850 1.3023 1.6779 1.6848 2.2191 2.2201 6.1074 6.1096 7.2861 7.3124 7.6597 7.6660 8.6741 8.6877 k = 0.3529 0.2038 0.5764 ( 2566 PWs) bands (ev): -36.9358 -36.9358 -18.2239 -18.2125 -17.8580 -17.8410 -17.8370 -17.8326 -7.7766 -7.7719 1.3084 1.3305 1.6457 1.6575 2.2206 2.2216 6.1467 6.1493 7.3066 7.3330 7.6239 7.6302 8.6825 8.6964 k = 0.3456 0.1995 0.5643 ( 2556 PWs) bands (ev): -36.9358 -36.9358 -18.2238 -18.2123 -17.8578 -17.8403 -17.8373 -17.8324 -7.7791 -7.7744 1.3295 1.3580 1.6156 1.6341 2.2222 2.2231 6.1883 6.1914 7.3282 7.3544 7.5885 7.5947 8.6882 8.7023 k = 0.3382 0.1953 0.5523 ( 2556 PWs) bands (ev): -36.9358 -36.9358 -18.2236 -18.2121 -17.8577 -17.8396 -17.8375 -17.8321 -7.7820 -7.7772 1.3469 1.3835 1.5890 1.6161 2.2239 2.2248 6.2320 6.2356 7.3503 7.3763 7.5535 7.5597 8.6915 8.7057 k = 0.3309 0.1910 0.5403 ( 2556 PWs) bands (ev): -36.9358 -36.9358 -18.2234 -18.2118 -17.8575 -17.8391 -17.8376 -17.8319 -7.7851 -7.7803 1.3587 1.4049 1.5682 1.6054 2.2256 2.2266 6.2780 6.2822 7.3729 7.3986 7.5191 7.5253 8.6927 8.7070 k = 0.3235 0.1868 0.5283 ( 2556 PWs) bands (ev): -36.9358 -36.9358 -18.2232 -18.2116 -17.8572 -17.8387 -17.8375 -17.8317 -7.7886 -7.7838 1.3637 1.4180 1.5575 1.6033 2.2274 2.2284 6.3261 6.3310 7.3956 7.4209 7.4855 7.4917 8.6924 8.7066 k = 0.3162 0.1825 0.5163 ( 2558 PWs) bands (ev): -36.9359 -36.9359 -18.2229 -18.2114 -17.8569 -17.8386 -17.8371 -17.8314 -7.7924 -7.7877 1.3618 1.4191 1.5606 1.6101 2.2292 2.2302 6.3764 6.3820 7.4178 7.4425 7.4533 7.4595 8.6910 8.7050 k = 0.3088 0.1783 0.5043 ( 2558 PWs) bands (ev): -36.9359 -36.9359 -18.2226 -18.2112 -17.8565 -17.8387 -17.8365 -17.8311 -7.7966 -7.7920 1.3544 1.4096 1.5761 1.6243 2.2309 2.2320 6.4288 6.4351 7.4207 7.4240 7.4438 7.4650 8.6890 8.7026 k = 0.3015 0.1741 0.4923 ( 2544 PWs) bands (ev): -36.9359 -36.9359 -18.2221 -18.2110 -17.8560 -17.8388 -17.8358 -17.8308 -7.8012 -7.7966 1.3435 1.3947 1.5990 1.6438 2.2326 2.2337 6.4831 6.4903 7.3903 7.3953 7.4636 7.4857 8.6869 8.7000 k = 0.2941 0.1698 0.4803 ( 2556 PWs) bands (ev): -36.9360 -36.9360 -18.2217 -18.2108 -17.8555 -17.8389 -17.8351 -17.8305 -7.8062 -7.8017 1.3310 1.3780 1.6255 1.6668 2.2342 2.2354 6.5392 6.5474 7.3611 7.3663 7.4839 7.5052 8.6848 8.6972 k = 0.2868 0.1656 0.4683 ( 2554 PWs) bands (ev): -36.9360 -36.9360 -18.2213 -18.2106 -17.8550 -17.8390 -17.8344 -17.8302 -7.8115 -7.8071 1.3183 1.3616 1.6536 1.6919 2.2358 2.2370 6.5970 6.6063 7.3334 7.3386 7.5031 7.5232 8.6833 8.6949 k = 0.2794 0.1613 0.4563 ( 2550 PWs) bands (ev): -36.9360 -36.9360 -18.2207 -18.2104 -17.8543 -17.8390 -17.8338 -17.8298 -7.8172 -7.8130 1.3063 1.3465 1.6822 1.7181 2.2372 2.2386 6.6562 6.6667 7.3072 7.3124 7.5206 7.5395 8.6824 8.6931 k = 0.2721 0.1571 0.4443 ( 2548 PWs) bands (ev): -36.9361 -36.9361 -18.2202 -18.2101 -17.8536 -17.8389 -17.8331 -17.8295 -7.8234 -7.8192 1.2958 1.3333 1.7108 1.7448 2.2385 2.2400 6.7164 6.7282 7.2828 7.2880 7.5362 7.5536 8.6815 8.6912 k = 0.2647 0.1528 0.4323 ( 2544 PWs) bands (ev): -36.9361 -36.9361 -18.2196 -18.2099 -17.8528 -17.8388 -17.8324 -17.8291 -7.8298 -7.8259 1.2870 1.3222 1.7390 1.7715 2.2397 2.2412 6.7772 6.7905 7.2603 7.2654 7.5496 7.5655 8.6795 8.6883 k = 0.2574 0.1486 0.4203 ( 2552 PWs) bands (ev): -36.9362 -36.9361 -18.2190 -18.2096 -17.8520 -17.8388 -17.8318 -17.8287 -7.8367 -7.8329 1.2803 1.3135 1.7666 1.7978 2.2407 2.2424 6.8379 6.8529 7.2396 7.2446 7.5607 7.5750 8.6732 8.6814 k = 0.2500 0.1443 0.4082 ( 2548 PWs) bands (ev): -36.9362 -36.9362 -18.2183 -18.2094 -17.8512 -17.8386 -17.8311 -17.8284 -7.8439 -7.8403 1.2759 1.3073 1.7933 1.8235 2.2417 2.2434 6.8979 6.9147 7.2210 7.2260 7.5694 7.5822 8.6566 8.6645 k = 0.2426 0.1401 0.3962 ( 2556 PWs) bands (ev): -36.9362 -36.9362 -18.2176 -18.2091 -17.8503 -17.8384 -17.8305 -17.8280 -7.8515 -7.8481 1.2740 1.3038 1.8190 1.8484 2.2424 2.2443 6.9558 6.9746 7.2045 7.2095 7.5757 7.5869 8.6215 8.6290 k = 0.2353 0.1358 0.3842 ( 2551 PWs) bands (ev): -36.9363 -36.9363 -18.2168 -18.2088 -17.8492 -17.8381 -17.8299 -17.8276 -7.8594 -7.8561 1.2746 1.3029 1.8435 1.8722 2.2431 2.2451 7.0103 7.0313 7.1903 7.1952 7.5798 7.5894 8.5676 8.5736 k = 0.2279 0.1316 0.3722 ( 2561 PWs) bands (ev): -36.9364 -36.9364 -18.2161 -18.2085 -17.8483 -17.8378 -17.8293 -17.8273 -7.8676 -7.8645 1.2779 1.3049 1.8668 1.8948 2.2436 2.2457 7.0593 7.0827 7.1783 7.1831 7.5818 7.5898 8.5048 8.5081 k = 0.2206 0.1274 0.3602 ( 2557 PWs) bands (ev): -36.9364 -36.9364 -18.2153 -18.2082 -17.8472 -17.8375 -17.8288 -17.8269 -7.8761 -7.8732 1.2838 1.3095 1.8888 1.9161 2.2441 2.2463 7.1003 7.1259 7.1687 7.1735 7.5819 7.5884 8.4433 8.4436 k = 0.2132 0.1231 0.3482 ( 2557 PWs) bands (ev): -36.9365 -36.9365 -18.2145 -18.2078 -17.8460 -17.8370 -17.8282 -17.8265 -7.8849 -7.8822 1.2924 1.3170 1.9094 1.9361 2.2444 2.2467 7.1301 7.1573 7.1616 7.1667 7.5804 7.5853 8.3878 8.3905 k = 0.2059 0.1189 0.3362 ( 2565 PWs) bands (ev): -36.9365 -36.9365 -18.2137 -18.2075 -17.8449 -17.8366 -17.8277 -17.8262 -7.8939 -7.8914 1.3037 1.3272 1.9286 1.9547 2.2446 2.2469 7.1453 7.1572 7.1604 7.1755 7.5775 7.5808 8.3466 8.3517 k = 0.1985 0.1146 0.3242 ( 2565 PWs) bands (ev): -36.9366 -36.9366 -18.2129 -18.2071 -17.8437 -17.8361 -17.8271 -17.8258 -7.9031 -7.9008 1.3176 1.3400 1.9463 1.9718 2.2448 2.2471 7.1440 7.1544 7.1579 7.1742 7.5738 7.5752 8.3241 8.3308 k = 0.1912 0.1104 0.3122 ( 2557 PWs) bands (ev): -36.9366 -36.9366 -18.2120 -18.2067 -17.8425 -17.8355 -17.8266 -17.8254 -7.9125 -7.9103 1.3341 1.3555 1.9626 1.9874 2.2449 2.2472 7.1245 7.1527 7.1536 7.1582 7.5691 7.5695 8.3223 8.3295 k = 0.1838 0.1061 0.3002 ( 2555 PWs) bands (ev): -36.9367 -36.9367 -18.2111 -18.2063 -17.8412 -17.8349 -17.8261 -17.8251 -7.9219 -7.9200 1.3531 1.3736 1.9774 2.0015 2.2449 2.2473 7.0860 7.1126 7.1556 7.1600 7.5629 7.5649 8.3409 8.3474 k = 0.1765 0.1019 0.2882 ( 2563 PWs) bands (ev): -36.9368 -36.9368 -18.2103 -18.2059 -17.8400 -17.8343 -17.8257 -17.8247 -7.9315 -7.9298 1.3746 1.3942 1.9908 2.0142 2.2449 2.2472 7.0312 7.0554 7.1601 7.1644 7.5570 7.5603 8.3774 8.3822 k = 0.1691 0.0976 0.2762 ( 2561 PWs) bands (ev): -36.9368 -36.9368 -18.2095 -18.2055 -17.8388 -17.8336 -17.8252 -17.8244 -7.9412 -7.9396 1.3984 1.4171 2.0029 2.0255 2.2449 2.2470 6.9631 6.9847 7.1668 7.1711 7.5515 7.5558 8.4283 8.4309 k = 0.1618 0.0934 0.2642 ( 2561 PWs) bands (ev): -36.9369 -36.9369 -18.2086 -18.2051 -17.8375 -17.8329 -17.8248 -17.8241 -7.9508 -7.9494 1.4243 1.4422 2.0138 2.0355 2.2448 2.2468 6.8850 6.9040 7.1758 7.1801 7.5467 7.5516 8.4900 8.4901 k = 0.1544 0.0891 0.2522 ( 2571 PWs) bands (ev): -36.9370 -36.9370 -18.2078 -18.2046 -17.8363 -17.8322 -17.8244 -17.8238 -7.9605 -7.9592 1.4523 1.4693 2.0236 2.0444 2.2446 2.2464 6.7995 6.8161 7.1869 7.1911 7.5425 7.5478 8.5567 8.5597 k = 0.1471 0.0849 0.2401 ( 2567 PWs) bands (ev): -36.9370 -36.9370 -18.2070 -18.2042 -17.8350 -17.8314 -17.8240 -17.8235 -7.9700 -7.9689 1.4821 1.4983 2.0323 2.0522 2.2443 2.2460 6.7090 6.7234 7.2001 7.2042 7.5390 7.5445 8.6285 8.6346 k = 0.1397 0.0807 0.2281 ( 2577 PWs) bands (ev): -36.9371 -36.9371 -18.2062 -18.2038 -17.8339 -17.8307 -17.8236 -17.8232 -7.9795 -7.9785 1.5135 1.5288 2.0402 2.0591 2.2439 2.2454 6.6151 6.6275 7.2151 7.2191 7.5361 7.5417 8.7032 8.7125 k = 0.1324 0.0764 0.2161 ( 2581 PWs) bands (ev): -36.9371 -36.9371 -18.2055 -18.2033 -17.8327 -17.8300 -17.8233 -17.8229 -7.9888 -7.9879 1.5463 1.5607 2.0475 2.0652 2.2434 2.2447 6.5194 6.5301 7.2319 7.2358 7.5339 7.5395 8.7792 8.7918 k = 0.1250 0.0722 0.2041 ( 2593 PWs) bands (ev): -36.9372 -36.9372 -18.2047 -18.2029 -17.8315 -17.8292 -17.8230 -17.8227 -7.9978 -7.9971 1.5801 1.5936 2.0543 2.0709 2.2428 2.2439 6.4230 6.4320 7.2503 7.2541 7.5322 7.5377 8.8548 8.8709 k = 0.1176 0.0679 0.1921 ( 2589 PWs) bands (ev): -36.9373 -36.9373 -18.2040 -18.2025 -17.8303 -17.8284 -17.8227 -17.8224 -8.0067 -8.0061 1.6145 1.6272 2.0610 2.0764 2.2421 2.2430 6.3267 6.3343 7.2701 7.2738 7.5312 7.5366 8.9286 8.9484 k = 0.1103 0.0637 0.1801 ( 2589 PWs) bands (ev): -36.9373 -36.9373 -18.2033 -18.2020 -17.8292 -17.8276 -17.8224 -17.8222 -8.0152 -8.0147 1.6493 1.6610 2.0676 2.0818 2.2412 2.2419 6.2314 6.2377 7.2911 7.2947 7.5308 7.5359 8.9996 9.0232 k = 0.1029 0.0594 0.1681 ( 2585 PWs) bands (ev): -36.9374 -36.9374 -18.2026 -18.2016 -17.8281 -17.8268 -17.8221 -17.8219 -8.0235 -8.0230 1.6838 1.6945 2.0747 2.0875 2.2402 2.2408 6.1378 6.1430 7.3131 7.3165 7.5309 7.5357 9.0665 9.0940 k = 0.0956 0.0552 0.1561 ( 2585 PWs) bands (ev): -36.9374 -36.9374 -18.2020 -18.2012 -17.8271 -17.8260 -17.8219 -17.8217 -8.0313 -8.0310 1.7176 1.7272 2.0823 2.0938 2.2391 2.2395 6.0466 6.0509 7.3358 7.3391 7.5314 7.5359 9.1286 9.1598 k = 0.0882 0.0509 0.1441 ( 2581 PWs) bands (ev): -36.9375 -36.9375 -18.2014 -18.2007 -17.8261 -17.8253 -17.8216 -17.8215 -8.0388 -8.0385 1.7500 1.7586 2.0909 2.1010 2.2379 2.2382 5.9584 5.9619 7.3589 7.3621 7.5322 7.5364 9.1852 9.2200 k = 0.0809 0.0467 0.1321 ( 2581 PWs) bands (ev): -36.9375 -36.9375 -18.2009 -18.2003 -17.8252 -17.8246 -17.8214 -17.8213 -8.0458 -8.0455 1.7805 1.7878 2.1008 2.1094 2.2367 2.2368 5.8739 5.8766 7.3821 7.3851 7.5333 7.5372 9.2359 9.2735 k = 0.0735 0.0425 0.1201 ( 2583 PWs) bands (ev): -36.9375 -36.9375 -18.2004 -18.2000 -17.8244 -17.8239 -17.8212 -17.8212 -8.0523 -8.0521 1.8084 1.8145 2.1121 2.1192 2.2354 2.2354 5.7937 5.7958 7.4051 7.4079 7.5346 7.5381 9.2808 9.3194 k = 0.0662 0.0382 0.1081 ( 2583 PWs) bands (ev): -36.9376 -36.9376 -18.1999 -18.1996 -17.8236 -17.8233 -17.8211 -17.8210 -8.0583 -8.0582 1.8333 1.8381 2.1250 2.1306 2.2340 2.2341 5.7185 5.7200 7.4276 7.4302 7.5360 7.5392 9.3198 9.3561 k = 0.0588 0.0340 0.0961 ( 2583 PWs) bands (ev): -36.9376 -36.9376 -18.1995 -18.1993 -17.8229 -17.8227 -17.8209 -17.8209 -8.0637 -8.0636 1.8547 1.8583 2.1393 2.1435 2.2327 2.2328 5.6488 5.6499 7.4492 7.4516 7.5375 7.5403 9.3533 9.3829 k = 0.0515 0.0297 0.0841 ( 2591 PWs) bands (ev): -36.9377 -36.9377 -18.1992 -18.1991 -17.8223 -17.8222 -17.8208 -17.8208 -8.0686 -8.0686 1.8726 1.8750 2.1546 2.1575 2.2314 2.2315 5.5853 5.5860 7.4694 7.4715 7.5389 7.5414 9.3812 9.4024 k = 0.0441 0.0255 0.0720 ( 2601 PWs) bands (ev): -36.9377 -36.9377 -18.1989 -18.1989 -17.8218 -17.8217 -17.8208 -17.8207 -8.0729 -8.0729 1.8870 1.8886 2.1702 2.1721 2.2303 2.2304 5.5286 5.5291 7.4879 7.4898 7.5403 7.5424 9.4039 9.4174 k = 0.0368 0.0212 0.0600 ( 2607 PWs) bands (ev): -36.9377 -36.9377 -18.1987 -18.1987 -17.8214 -17.8213 -17.8207 -17.8207 -8.0766 -8.0765 1.8982 1.8991 2.1853 2.1864 2.2292 2.2293 5.4794 5.4797 7.5044 7.5060 7.5416 7.5433 9.4212 9.4290 k = 0.0294 0.0170 0.0480 ( 2619 PWs) bands (ev): -36.9378 -36.9378 -18.1985 -18.1985 -17.8211 -17.8211 -17.8206 -17.8206 -8.0796 -8.0796 1.9067 1.9072 2.1990 2.1996 2.2283 2.2284 5.4382 5.4384 7.5185 7.5198 7.5427 7.5441 9.4335 9.4373 k = 0.0221 0.0127 0.0360 ( 2631 PWs) bands (ev): -36.9378 -36.9378 -18.1984 -18.1984 -17.8209 -17.8208 -17.8206 -17.8206 -8.0820 -8.0820 1.9128 1.9130 2.2106 2.2109 2.2276 2.2277 5.4056 5.4057 7.5298 7.5308 7.5437 7.5447 9.4413 9.4428 k = 0.0147 0.0085 0.0240 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8207 -17.8207 -17.8206 -17.8206 -8.0837 -8.0837 1.9169 1.9170 2.2194 2.2195 2.2271 2.2272 5.3819 5.3820 7.5382 7.5389 7.5444 7.5451 9.4457 9.4461 k = 0.0074 0.0042 0.0120 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8206 -17.8206 -17.8205 -17.8205 -8.0847 -8.0847 1.9193 1.9193 2.2249 2.2249 2.2268 2.2268 5.3676 5.3676 7.5434 7.5437 7.5450 7.5453 9.4477 9.4478 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1982 -18.1982 -17.8205 -17.8205 -17.8205 -17.8205 -8.0850 -8.0850 1.9200 1.9200 2.2267 2.2267 2.2267 2.2267 5.3628 5.3628 7.5453 7.5453 7.5453 7.5453 9.4483 9.4483 k = 0.0000 0.0000 0.0000 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1982 -18.1982 -17.8205 -17.8205 -17.8205 -17.8205 -8.0850 -8.0850 1.9200 1.9200 2.2267 2.2267 2.2267 2.2267 5.3628 5.3628 7.5453 7.5453 7.5453 7.5453 9.4483 9.4483 k = 0.0119 0.0069 0.0049 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8206 -17.8206 -17.8205 -17.8205 -8.0847 -8.0847 1.9193 1.9193 2.2249 2.2249 2.2268 2.2269 5.3675 5.3675 7.5441 7.5444 7.5444 7.5446 9.4477 9.4477 k = 0.0238 0.0137 0.0097 ( 2637 PWs) bands (ev): -36.9378 -36.9378 -18.1983 -18.1983 -17.8207 -17.8207 -17.8205 -17.8205 -8.0837 -8.0837 1.9170 1.9170 2.2194 2.2194 2.2272 2.2273 5.3816 5.3816 7.5412 7.5417 7.5417 7.5423 9.4458 9.4458 k = 0.0357 0.0206 0.0146 ( 2625 PWs) bands (ev): -36.9378 -36.9378 -18.1984 -18.1984 -17.8208 -17.8208 -17.8206 -17.8206 -8.0820 -8.0820 1.9130 1.9130 2.2108 2.2108 2.2279 2.2280 5.4049 5.4049 7.5367 7.5374 7.5374 7.5383 9.4415 9.4415 k = 0.0476 0.0275 0.0194 ( 2619 PWs) bands (ev): -36.9378 -36.9378 -18.1985 -18.1985 -17.8211 -17.8211 -17.8206 -17.8206 -8.0797 -8.0797 1.9071 1.9071 2.1993 2.1993 2.2288 2.2289 5.4370 5.4370 7.5306 7.5315 7.5315 7.5327 9.4330 9.4330 k = 0.0595 0.0344 0.0243 ( 2610 PWs) bands (ev): -36.9377 -36.9377 -18.1987 -18.1987 -17.8214 -17.8214 -17.8206 -17.8206 -8.0767 -8.0767 1.8989 1.8989 2.1859 2.1859 2.2300 2.2301 5.4775 5.4775 7.5231 7.5242 7.5242 7.5257 9.4183 9.4183 k = 0.0714 0.0412 0.0292 ( 2610 PWs) bands (ev): -36.9377 -36.9377 -18.1989 -18.1989 -17.8218 -17.8218 -17.8207 -17.8207 -8.0731 -8.0731 1.8879 1.8879 2.1713 2.1713 2.2314 2.2316 5.5258 5.5258 7.5144 7.5157 7.5157 7.5176 9.3966 9.3966 k = 0.0833 0.0481 0.0340 ( 2598 PWs) bands (ev): -36.9377 -36.9377 -18.1992 -18.1992 -17.8223 -17.8223 -17.8208 -17.8208 -8.0689 -8.0689 1.8738 1.8738 2.1564 2.1564 2.2330 2.2332 5.5814 5.5814 7.5049 7.5063 7.5063 7.5084 9.3684 9.3684 k = 0.0952 0.0550 0.0389 ( 2604 PWs) bands (ev): -36.9376 -36.9376 -18.1995 -18.1995 -17.8229 -17.8229 -17.8209 -17.8209 -8.0641 -8.0641 1.8561 1.8561 2.1421 2.1421 2.2349 2.2351 5.6436 5.6436 7.4945 7.4961 7.4961 7.4985 9.3344 9.3344 k = 0.1071 0.0619 0.0437 ( 2586 PWs) bands (ev): -36.9376 -36.9376 -18.1998 -18.1998 -17.8235 -17.8235 -17.8209 -17.8209 -8.0587 -8.0587 1.8347 1.8347 2.1291 2.1291 2.2370 2.2372 5.7118 5.7118 7.4838 7.4854 7.4854 7.4881 9.2956 9.2956 k = 0.1190 0.0687 0.0486 ( 2586 PWs) bands (ev): -36.9376 -36.9376 -18.2002 -18.2002 -17.8242 -17.8242 -17.8210 -17.8210 -8.0528 -8.0528 1.8094 1.8094 2.1179 2.1179 2.2392 2.2395 5.7853 5.7853 7.4728 7.4745 7.4745 7.4775 9.2526 9.2526 k = 0.1310 0.0756 0.0535 ( 2574 PWs) bands (ev): -36.9375 -36.9375 -18.2005 -18.2005 -17.8250 -17.8250 -17.8211 -17.8211 -8.0464 -8.0464 1.7807 1.7807 2.1086 2.1086 2.2416 2.2419 5.8632 5.8632 7.4619 7.4636 7.4636 7.4669 9.2059 9.2059 k = 0.1429 0.0825 0.0583 ( 2574 PWs) bands (ev): -36.9375 -36.9375 -18.2010 -18.2010 -17.8258 -17.8258 -17.8213 -17.8213 -8.0396 -8.0396 1.7490 1.7490 2.1012 2.1012 2.2442 2.2445 5.9450 5.9450 7.4512 7.4529 7.4529 7.4565 9.1560 9.1560 k = 0.1548 0.0894 0.0632 ( 2577 PWs) bands (ev): -36.9374 -36.9374 -18.2015 -18.2015 -17.8267 -17.8267 -17.8214 -17.8214 -8.0323 -8.0323 1.7147 1.7147 2.0956 2.0956 2.2469 2.2472 6.0300 6.0300 7.4410 7.4428 7.4428 7.4466 9.1033 9.1033 k = 0.1667 0.0962 0.0680 ( 2571 PWs) bands (ev): -36.9374 -36.9374 -18.2020 -18.2020 -17.8276 -17.8276 -17.8215 -17.8215 -8.0246 -8.0246 1.6786 1.6786 2.0914 2.0914 2.2497 2.2500 6.1173 6.1173 7.4315 7.4333 7.4333 7.4374 9.0482 9.0482 k = 0.1786 0.1031 0.0729 ( 2577 PWs) bands (ev): -36.9373 -36.9373 -18.2025 -18.2025 -17.8286 -17.8286 -17.8217 -17.8217 -8.0166 -8.0166 1.6411 1.6411 2.0884 2.0884 2.2525 2.2529 6.2062 6.2062 7.4230 7.4247 7.4247 7.4290 8.9911 8.9911 k = 0.1905 0.1100 0.0778 ( 2577 PWs) bands (ev): -36.9373 -36.9373 -18.2031 -18.2031 -17.8296 -17.8296 -17.8219 -17.8219 -8.0082 -8.0082 1.6028 1.6028 2.0865 2.0865 2.2555 2.2558 6.2960 6.2960 7.4156 7.4173 7.4173 7.4218 8.9322 8.9322 k = 0.2024 0.1168 0.0826 ( 2577 PWs) bands (ev): -36.9372 -36.9372 -18.2037 -18.2037 -17.8306 -17.8306 -17.8221 -17.8221 -7.9996 -7.9996 1.5641 1.5641 2.0853 2.0853 2.2584 2.2588 6.3859 6.3859 7.4095 7.4111 7.4111 7.4159 8.8721 8.8721 k = 0.2143 0.1237 0.0875 ( 2565 PWs) bands (ev): -36.9371 -36.9371 -18.2042 -18.2042 -17.8316 -17.8316 -17.8222 -17.8222 -7.9909 -7.9909 1.5255 1.5255 2.0848 2.0848 2.2614 2.2618 6.4751 6.4751 7.4048 7.4063 7.4063 7.4114 8.8111 8.8111 k = 0.2262 0.1306 0.0923 ( 2565 PWs) bands (ev): -36.9371 -36.9371 -18.2048 -18.2048 -17.8327 -17.8327 -17.8224 -17.8224 -7.9819 -7.9819 1.4871 1.4871 2.0848 2.0848 2.2644 2.2648 6.5628 6.5628 7.4017 7.4030 7.4030 7.4084 8.7495 8.7495 k = 0.2381 0.1375 0.0972 ( 2575 PWs) bands (ev): -36.9370 -36.9370 -18.2054 -18.2054 -17.8338 -17.8338 -17.8226 -17.8226 -7.9728 -7.9728 1.4493 1.4493 2.0852 2.0852 2.2674 2.2678 6.6482 6.6482 7.4002 7.4013 7.4013 7.4071 8.6877 8.6877 k = 0.2500 0.1443 0.1021 ( 2569 PWs) bands (ev): -36.9370 -36.9370 -18.2060 -18.2060 -17.8349 -17.8349 -17.8228 -17.8228 -7.9637 -7.9637 1.4124 1.4124 2.0859 2.0859 2.2704 2.2707 6.7303 6.7303 7.4006 7.4014 7.4014 7.4075 8.6264 8.6264 k = 0.2619 0.1512 0.1069 ( 2563 PWs) bands (ev): -36.9369 -36.9369 -18.2066 -18.2066 -17.8359 -17.8359 -17.8230 -17.8230 -7.9546 -7.9546 1.3764 1.3764 2.0869 2.0869 2.2732 2.2736 6.8085 6.8085 7.4027 7.4033 7.4033 7.4097 8.5659 8.5659 k = 0.2738 0.1581 0.1118 ( 2557 PWs) bands (ev): -36.9369 -36.9369 -18.2072 -18.2072 -17.8369 -17.8369 -17.8232 -17.8232 -7.9454 -7.9454 1.3417 1.3417 2.0880 2.0880 2.2761 2.2765 6.8819 6.8819 7.4067 7.4070 7.4070 7.4137 8.5066 8.5066 k = 0.2857 0.1650 0.1166 ( 2557 PWs) bands (ev): -36.9368 -36.9368 -18.2078 -18.2078 -17.8380 -17.8380 -17.8233 -17.8233 -7.9364 -7.9364 1.3082 1.3082 2.0892 2.0892 2.2788 2.2792 6.9498 6.9498 7.4125 7.4125 7.4126 7.4197 8.4491 8.4491 k = 0.2976 0.1718 0.1215 ( 2551 PWs) bands (ev): -36.9367 -36.9367 -18.2084 -18.2084 -17.8390 -17.8390 -17.8235 -17.8235 -7.9276 -7.9276 1.2762 1.2762 2.0905 2.0905 2.2814 2.2818 7.0115 7.0115 7.4199 7.4199 7.4204 7.4275 8.3938 8.3938 k = 0.3095 0.1787 0.1264 ( 2557 PWs) bands (ev): -36.9367 -36.9367 -18.2090 -18.2090 -17.8400 -17.8400 -17.8237 -17.8237 -7.9189 -7.9189 1.2457 1.2457 2.0918 2.0918 2.2840 2.2843 7.0665 7.0665 7.4291 7.4291 7.4300 7.4371 8.3411 8.3411 k = 0.3214 0.1856 0.1312 ( 2557 PWs) bands (ev): -36.9366 -36.9366 -18.2096 -18.2096 -17.8410 -17.8410 -17.8239 -17.8239 -7.9105 -7.9105 1.2168 1.2168 2.0932 2.0932 2.2864 2.2867 7.1145 7.1145 7.4401 7.4401 7.4414 7.4485 8.2916 8.2916 k = 0.3333 0.1925 0.1361 ( 2545 PWs) bands (ev): -36.9366 -36.9366 -18.2101 -18.2101 -17.8419 -17.8419 -17.8240 -17.8240 -7.9023 -7.9023 1.1897 1.1897 2.0945 2.0945 2.2886 2.2890 7.1553 7.1553 7.4528 7.4528 7.4546 7.4617 8.2457 8.2457 k = 0.3452 0.1993 0.1409 ( 2551 PWs) bands (ev): -36.9365 -36.9365 -18.2106 -18.2106 -17.8428 -17.8428 -17.8242 -17.8242 -7.8945 -7.8945 1.1642 1.1642 2.0958 2.0958 2.2908 2.2911 7.1890 7.1890 7.4671 7.4671 7.4694 7.4764 8.2034 8.2034 k = 0.3571 0.2062 0.1458 ( 2551 PWs) bands (ev): -36.9365 -36.9365 -18.2111 -18.2111 -17.8436 -17.8436 -17.8243 -17.8243 -7.8871 -7.8871 1.1405 1.1405 2.0971 2.0971 2.2928 2.2931 7.2157 7.2157 7.4827 7.4827 7.4857 7.4926 8.1652 8.1652 k = 0.3690 0.2131 0.1507 ( 2551 PWs) bands (ev): -36.9364 -36.9364 -18.2116 -18.2116 -17.8444 -17.8444 -17.8245 -17.8245 -7.8801 -7.8801 1.1187 1.1187 2.0983 2.0983 2.2946 2.2949 7.2360 7.2360 7.4996 7.4996 7.5032 7.5100 8.1310 8.1310 k = 0.3810 0.2199 0.1555 ( 2551 PWs) bands (ev): -36.9364 -36.9364 -18.2120 -18.2120 -17.8452 -17.8452 -17.8246 -17.8246 -7.8736 -7.8736 1.0987 1.0987 2.0994 2.0994 2.2963 2.2966 7.2506 7.2506 7.5175 7.5175 7.5219 7.5284 8.1010 8.1010 k = 0.3929 0.2268 0.1604 ( 2548 PWs) bands (ev): -36.9364 -36.9364 -18.2124 -18.2124 -17.8458 -17.8458 -17.8247 -17.8247 -7.8675 -7.8675 1.0805 1.0805 2.1004 2.1004 2.2978 2.2981 7.2602 7.2602 7.5360 7.5360 7.5412 7.5475 8.0749 8.0749 k = 0.4048 0.2337 0.1652 ( 2548 PWs) bands (ev): -36.9363 -36.9363 -18.2128 -18.2128 -17.8465 -17.8465 -17.8248 -17.8248 -7.8620 -7.8620 1.0642 1.0642 2.1013 2.1013 2.2992 2.2994 7.2656 7.2656 7.5548 7.5548 7.5610 7.5670 8.0526 8.0526 k = 0.4167 0.2406 0.1701 ( 2554 PWs) bands (ev): -36.9363 -36.9363 -18.2132 -18.2132 -17.8470 -17.8470 -17.8250 -17.8250 -7.8571 -7.8571 1.0499 1.0499 2.1022 2.1022 2.3004 2.3006 7.2678 7.2678 7.5736 7.5736 7.5807 7.5863 8.0338 8.0338 k = 0.4286 0.2474 0.1750 ( 2560 PWs) bands (ev): -36.9363 -36.9363 -18.2135 -18.2135 -17.8476 -17.8476 -17.8251 -17.8251 -7.8528 -7.8528 1.0374 1.0374 2.1029 2.1029 2.3015 2.3016 7.2677 7.2677 7.5917 7.5917 7.5999 7.6050 8.0182 8.0182 k = 0.4405 0.2543 0.1798 ( 2545 PWs) bands (ev): -36.9362 -36.9362 -18.2137 -18.2137 -17.8479 -17.8479 -17.8251 -17.8251 -7.8491 -7.8491 1.0268 1.0268 2.1035 2.1035 2.3024 2.3025 7.2661 7.2661 7.6087 7.6087 7.6180 7.6226 8.0056 8.0056 k = 0.4524 0.2612 0.1847 ( 2545 PWs) bands (ev): -36.9362 -36.9362 -18.2139 -18.2139 -17.8483 -17.8483 -17.8251 -17.8251 -7.8460 -7.8460 1.0182 1.0182 2.1040 2.1040 2.3031 2.3032 7.2637 7.2637 7.6239 7.6239 7.6343 7.6381 7.9957 7.9957 k = 0.4643 0.2681 0.1895 ( 2533 PWs) bands (ev): -36.9362 -36.9362 -18.2140 -18.2140 -17.8485 -17.8485 -17.8252 -17.8252 -7.8436 -7.8436 1.0115 1.0115 2.1044 2.1044 2.3037 2.3038 7.2613 7.2613 7.6367 7.6367 7.6482 7.6512 7.9882 7.9882 k = 0.4762 0.2749 0.1944 ( 2533 PWs) bands (ev): -36.9362 -36.9362 -18.2141 -18.2141 -17.8486 -17.8486 -17.8252 -17.8252 -7.8419 -7.8419 1.0067 1.0067 2.1047 2.1047 2.3041 2.3041 7.2592 7.2592 7.6464 7.6464 7.6588 7.6609 7.9830 7.9830 k = 0.4881 0.2818 0.1993 ( 2536 PWs) bands (ev): -36.9362 -36.9362 -18.2142 -18.2142 -17.8488 -17.8488 -17.8252 -17.8252 -7.8409 -7.8409 1.0038 1.0038 2.1049 2.1049 2.3043 2.3044 7.2578 7.2578 7.6525 7.6525 7.6657 7.6667 7.9799 7.9799 k = 0.5000 0.2887 0.2041 ( 2536 PWs) bands (ev): -36.9362 -36.9362 -18.2142 -18.2142 -17.8488 -17.8488 -17.8253 -17.8253 -7.8405 -7.8405 1.0028 1.0028 2.1050 2.1050 2.3044 2.3044 7.2573 7.2573 7.6545 7.6545 7.6684 7.6684 7.9789 7.9789 k = 0.5000 0.2887 0.2041 ( 2536 PWs) bands (ev): -36.9362 -36.9362 -18.2142 -18.2142 -17.8488 -17.8488 -17.8253 -17.8253 -7.8405 -7.8405 1.0028 1.0028 2.1050 2.1050 2.3044 2.3044 7.2573 7.2573 7.6545 7.6545 7.6684 7.6684 7.9789 7.9789 k = 0.5042 0.2766 0.2109 ( 2533 PWs) bands (ev): -36.9362 -36.9362 -18.2146 -18.2139 -17.8492 -17.8484 -17.8253 -17.8253 -7.8405 -7.8402 1.0030 1.0042 2.1037 2.1046 2.3036 2.3036 7.2546 7.2547 7.6501 7.6528 7.6659 7.6660 7.9848 7.9851 k = 0.5083 0.2646 0.2177 ( 2528 PWs) bands (ev): -36.9362 -36.9362 -18.2149 -18.2135 -17.8496 -17.8480 -17.8253 -17.8253 -7.8402 -7.8396 1.0047 1.0071 2.1009 2.1028 2.3011 2.3011 7.2464 7.2465 7.6380 7.6426 7.6614 7.6615 8.0024 8.0025 k = 0.5125 0.2526 0.2245 ( 2526 PWs) bands (ev): -36.9362 -36.9362 -18.2153 -18.2132 -17.8499 -17.8476 -17.8254 -17.8254 -7.8395 -7.8386 1.0080 1.0115 2.0964 2.0992 2.2970 2.2971 7.2325 7.2327 7.6189 7.6238 7.6568 7.6575 8.0297 8.0302 k = 0.5167 0.2406 0.2313 ( 2531 PWs) bands (ev): -36.9362 -36.9362 -18.2157 -18.2130 -17.8504 -17.8473 -17.8256 -17.8256 -7.8385 -7.8374 1.0128 1.0175 2.0900 2.0939 2.2917 2.2919 7.2123 7.2131 7.5959 7.6001 7.6517 7.6532 8.0653 8.0668 k = 0.5208 0.2285 0.2381 ( 2535 PWs) bands (ev): -36.9362 -36.9361 -18.2162 -18.2127 -17.8508 -17.8469 -17.8259 -17.8258 -7.8373 -7.8359 1.0191 1.0249 2.0816 2.0865 2.2855 2.2859 7.1855 7.1873 7.5719 7.5746 7.6459 7.6482 8.1083 8.1112 k = 0.5250 0.2165 0.2449 ( 2540 PWs) bands (ev): -36.9361 -36.9361 -18.2166 -18.2125 -17.8512 -17.8466 -17.8261 -17.8260 -7.8357 -7.8340 1.0268 1.0338 2.0710 2.0769 2.2786 2.2792 7.1521 7.1551 7.5487 7.5494 7.6397 7.6425 8.1582 8.1625 k = 0.5292 0.2045 0.2518 ( 2539 PWs) bands (ev): -36.9361 -36.9361 -18.2170 -18.2123 -17.8516 -17.8462 -17.8265 -17.8263 -7.8339 -7.8319 1.0360 1.0442 2.0580 2.0650 2.2716 2.2725 7.1124 7.1166 7.5258 7.5274 7.6331 7.6364 8.2144 8.2201 k = 0.5333 0.1925 0.2586 ( 2541 PWs) bands (ev): -36.9361 -36.9361 -18.2175 -18.2121 -17.8520 -17.8459 -17.8268 -17.8266 -7.8318 -7.8296 1.0465 1.0558 2.0425 2.0506 2.2647 2.2658 7.0669 7.0724 7.5045 7.5084 7.6263 7.6302 8.2764 8.2835 k = 0.5375 0.1804 0.2654 ( 2543 PWs) bands (ev): -36.9361 -36.9361 -18.2179 -18.2120 -17.8524 -17.8455 -17.8273 -17.8269 -7.8294 -7.8270 1.0584 1.0688 2.0245 2.0336 2.2583 2.2596 7.0167 7.0233 7.4856 7.4919 7.6197 7.6239 8.3436 8.3519 k = 0.5417 0.1684 0.2722 ( 2545 PWs) bands (ev): -36.9361 -36.9361 -18.2184 -18.2118 -17.8528 -17.8452 -17.8277 -17.8273 -7.8269 -7.8242 1.0715 1.0831 2.0042 2.0141 2.2524 2.2540 6.9628 6.9702 7.4690 7.4775 7.6133 7.6178 8.4148 8.4242 k = 0.5458 0.1564 0.2790 ( 2543 PWs) bands (ev): -36.9361 -36.9361 -18.2188 -18.2117 -17.8532 -17.8448 -17.8282 -17.8276 -7.8241 -7.8212 1.0857 1.0984 1.9817 1.9924 2.2473 2.2490 6.9062 6.9141 7.4543 7.4649 7.6074 7.6123 8.4882 8.4981 k = 0.5500 0.1443 0.2858 ( 2553 PWs) bands (ev): -36.9361 -36.9361 -18.2193 -18.2117 -17.8536 -17.8445 -17.8288 -17.8280 -7.8211 -7.8180 1.1010 1.1148 1.9573 1.9687 2.2428 2.2446 6.8477 6.8559 7.4412 7.4536 7.6022 7.6072 8.5598 8.5696 k = 0.5542 0.1323 0.2926 ( 2550 PWs) bands (ev): -36.9360 -36.9360 -18.2197 -18.2116 -17.8540 -17.8442 -17.8293 -17.8284 -7.8180 -7.8147 1.1172 1.1322 1.9314 1.9435 2.2391 2.2408 6.7882 6.7965 7.4292 7.4433 7.5978 7.6031 8.6223 8.6310 k = 0.5583 0.1203 0.2994 ( 2557 PWs) bands (ev): -36.9360 -36.9360 -18.2201 -18.2116 -17.8544 -17.8439 -17.8299 -17.8288 -7.8148 -7.8113 1.1342 1.1502 1.9044 1.9170 2.2358 2.2376 6.7285 6.7367 7.4182 7.4338 7.5943 7.5998 8.6676 8.6721 k = 0.5625 0.1083 0.3062 ( 2555 PWs) bands (ev): -36.9360 -36.9360 -18.2205 -18.2116 -17.8547 -17.8435 -17.8305 -17.8292 -7.8115 -7.8078 1.1517 1.1689 1.8766 1.8897 2.2331 2.2349 6.6690 6.6770 7.4077 7.4247 7.5920 7.5977 8.6893 8.6943 k = 0.5667 0.0962 0.3130 ( 2556 PWs) bands (ev): -36.9360 -36.9360 -18.2209 -18.2116 -17.8551 -17.8432 -17.8312 -17.8296 -7.8081 -7.8042 1.1697 1.1879 1.8486 1.8622 2.2309 2.2326 6.6103 6.6180 7.3976 7.4159 7.5910 7.5967 8.7023 8.7084 k = 0.5708 0.0842 0.3198 ( 2558 PWs) bands (ev): -36.9360 -36.9359 -18.2213 -18.2116 -17.8555 -17.8429 -17.8318 -17.8299 -7.8046 -7.8006 1.1877 1.2069 1.8208 1.8348 2.2289 2.2306 6.5529 6.5602 7.3876 7.4071 7.5912 7.5970 8.7135 8.7191 k = 0.5750 0.0722 0.3266 ( 2554 PWs) bands (ev): -36.9359 -36.9359 -18.2217 -18.2117 -17.8558 -17.8426 -17.8324 -17.8303 -7.8012 -7.7970 1.2055 1.2257 1.7938 1.8081 2.2273 2.2288 6.4970 6.5039 7.3778 7.3983 7.5929 7.5988 8.7229 8.7262 k = 0.5792 0.0601 0.3334 ( 2554 PWs) bands (ev): -36.9359 -36.9359 -18.2220 -18.2117 -17.8561 -17.8424 -17.8331 -17.8306 -7.7977 -7.7935 1.2227 1.2437 1.7682 1.7827 2.2258 2.2273 6.4431 6.4494 7.3678 7.3894 7.5960 7.6020 8.7289 8.7301 k = 0.5833 0.0481 0.3402 ( 2555 PWs) bands (ev): -36.9359 -36.9359 -18.2223 -18.2118 -17.8564 -17.8421 -17.8337 -17.8310 -7.7944 -7.7900 1.2388 1.2604 1.7447 1.7591 2.2246 2.2260 6.3914 6.3972 7.3577 7.3802 7.6006 7.6066 8.7284 8.7346 k = 0.5875 0.0361 0.3470 ( 2555 PWs) bands (ev): -36.9359 -36.9359 -18.2226 -18.2119 -17.8567 -17.8419 -17.8343 -17.8313 -7.7911 -7.7866 1.2531 1.2751 1.7240 1.7382 2.2235 2.2248 6.3421 6.3474 7.3474 7.3706 7.6067 7.6128 8.7254 8.7352 k = 0.5917 0.0241 0.3538 ( 2557 PWs) bands (ev): -36.9358 -36.9358 -18.2229 -18.2120 -17.8570 -17.8418 -17.8348 -17.8316 -7.7879 -7.7834 1.2650 1.2871 1.7069 1.7207 2.2225 2.2238 6.2955 6.3002 7.3368 7.3608 7.6144 7.6206 8.7203 8.7318 k = 0.5958 0.0120 0.3606 ( 2559 PWs) bands (ev): -36.9358 -36.9358 -18.2232 -18.2122 -17.8572 -17.8416 -17.8353 -17.8318 -7.7849 -7.7804 1.2739 1.2956 1.6944 1.7073 2.2216 2.2228 6.2518 6.2559 7.3260 7.3505 7.6237 7.6299 8.7136 8.7259 k = 0.6000-0.0000 0.3674 ( 2559 PWs) bands (ev): -36.9358 -36.9358 -18.2234 -18.2123 -17.8574 -17.8416 -17.8357 -17.8321 -7.7821 -7.7775 1.2791 1.2999 1.6871 1.6987 2.2208 2.2219 6.2111 6.2147 7.3149 7.3400 7.6346 7.6408 8.7057 8.7184 k = 0.6042-0.0120 0.3742 ( 2557 PWs) bands (ev): -36.9358 -36.9358 -18.2236 -18.2125 -17.8576 -17.8417 -17.8360 -17.8323 -7.7795 -7.7749 1.2802 1.2997 1.6855 1.6953 2.2200 2.2211 6.1735 6.1766 7.3036 7.3291 7.6471 7.6533 8.6968 8.7098 k = 0.6083-0.0241 0.3810 ( 2564 PWs) bands (ev): -36.9358 -36.9358 -18.2237 -18.2126 -17.8578 -17.8418 -17.8363 -17.8325 -7.7771 -7.7725 1.2773 1.2951 1.6893 1.6970 2.2192 2.2203 6.1391 6.1418 7.2922 7.3180 7.6610 7.6673 8.6873 8.7004 k = 0.6125-0.0361 0.3878 ( 2558 PWs) bands (ev): -36.9358 -36.9358 -18.2238 -18.2128 -17.8579 -17.8420 -17.8363 -17.8326 -7.7750 -7.7704 1.2707 1.2867 1.6981 1.7037 2.2186 2.2197 6.1081 6.1104 7.2808 7.3069 7.6765 7.6829 8.6774 8.6906 k = 0.6167-0.0481 0.3946 ( 2564 PWs) bands (ev): -36.9358 -36.9358 -18.2239 -18.2129 -17.8580 -17.8423 -17.8363 -17.8328 -7.7733 -7.7687 1.2610 1.2752 1.7110 1.7147 2.2179 2.2190 6.0805 6.0824 7.2696 7.2957 7.6935 7.6999 8.6674 8.6806 k = 0.6208-0.0601 0.4014 ( 2566 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2131 -17.8580 -17.8427 -17.8362 -17.8329 -7.7718 -7.7673 1.2489 1.2614 1.7273 1.7291 2.2173 2.2184 6.0562 6.0579 7.2587 7.2848 7.7119 7.7183 8.6576 8.6707 k = 0.6250-0.0722 0.4082 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.6250-0.0722 0.4082 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.6176-0.0679 0.4203 ( 2564 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7662 1.2361 1.2471 1.7453 1.7459 2.2154 2.2176 6.0349 6.0363 7.2464 7.2727 7.7351 7.7418 8.6374 8.6496 k = 0.6103-0.0637 0.4323 ( 2564 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8430 -17.8361 -17.8330 -7.7706 -7.7661 1.2388 1.2498 1.7435 1.7447 2.2121 2.2160 6.0335 6.0350 7.2410 7.2678 7.7454 7.7527 8.6181 8.6298 k = 0.6029-0.0594 0.4443 ( 2560 PWs) bands (ev): -36.9357 -36.9357 -18.2240 -18.2132 -17.8580 -17.8430 -17.8362 -17.8330 -7.7703 -7.7658 1.2433 1.2541 1.7407 1.7423 2.2073 2.2128 6.0313 6.0328 7.2326 7.2602 7.7619 7.7698 8.5971 8.6086 k = 0.5956-0.0552 0.4563 ( 2559 PWs) bands (ev): -36.9357 -36.9357 -18.2241 -18.2131 -17.8580 -17.8429 -17.8362 -17.8331 -7.7700 -7.7655 1.2496 1.2602 1.7368 1.7389 2.2011 2.2082 6.0283 6.0299 7.2224 7.2509 7.7833 7.7918 8.5756 8.5870 k = 0.5882-0.0509 0.4683 ( 2557 PWs) bands (ev): -36.9357 -36.9357 -18.2242 -18.2131 -17.8580 -17.8428 -17.8363 -17.8332 -7.7697 -7.7651 1.2576 1.2679 1.7317 1.7343 2.1938 2.2025 6.0246 6.0262 7.2112 7.2406 7.8085 7.8174 8.5539 8.5650 k = 0.5809-0.0467 0.4803 ( 2555 PWs) bands (ev): -36.9357 -36.9357 -18.2243 -18.2130 -17.8581 -17.8427 -17.8365 -17.8333 -7.7692 -7.7645 1.2672 1.2772 1.7253 1.7283 2.1858 2.1958 6.0203 6.0219 7.1998 7.2301 7.8363 7.8453 8.5321 8.5430 k = 0.5735-0.0425 0.4923 ( 2553 PWs) bands (ev): -36.9357 -36.9357 -18.2244 -18.2130 -17.8581 -17.8425 -17.8366 -17.8335 -7.7687 -7.7640 1.2783 1.2879 1.7176 1.7210 2.1772 2.1885 6.0155 6.0172 7.1889 7.2201 7.8653 7.8743 8.5104 8.5210 k = 0.5662-0.0382 0.5043 ( 2551 PWs) bands (ev): -36.9357 -36.9357 -18.2245 -18.2129 -17.8581 -17.8423 -17.8367 -17.8336 -7.7682 -7.7634 1.2909 1.3000 1.7085 1.7121 2.1686 2.1808 6.0104 6.0121 7.1789 7.2109 7.8948 7.9036 8.4891 8.4993 k = 0.5588-0.0340 0.5163 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2246 -18.2129 -17.8581 -17.8421 -17.8369 -17.8338 -7.7676 -7.7627 1.3048 1.3133 1.6979 1.7019 2.1601 2.1731 6.0052 6.0069 7.1701 7.2028 7.9236 7.9320 8.4682 8.4780 k = 0.5515-0.0297 0.5283 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2247 -18.2128 -17.8582 -17.8419 -17.8370 -17.8339 -7.7670 -7.7621 1.3198 1.3277 1.6859 1.6902 2.1521 2.1658 6.0000 6.0017 7.1625 7.1959 7.9510 7.9589 8.4483 8.4574 k = 0.5441-0.0255 0.5403 ( 2543 PWs) bands (ev): -36.9357 -36.9357 -18.2248 -18.2128 -17.8582 -17.8417 -17.8372 -17.8341 -7.7665 -7.7615 1.3356 1.3427 1.6726 1.6773 2.1449 2.1589 5.9949 5.9966 7.1564 7.1903 7.9762 7.9834 8.4296 8.4380 k = 0.5368-0.0212 0.5523 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2249 -18.2127 -17.8583 -17.8415 -17.8374 -17.8342 -7.7659 -7.7609 1.3519 1.3581 1.6583 1.6636 2.1387 2.1529 5.9903 5.9918 7.1515 7.1859 7.9986 8.0050 8.4126 8.4202 k = 0.5294-0.0170 0.5643 ( 2545 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2127 -17.8583 -17.8413 -17.8376 -17.8344 -7.7654 -7.7603 1.3680 1.3733 1.6435 1.6495 2.1336 2.1479 5.9861 5.9875 7.1479 7.1827 8.0176 8.0230 8.3979 8.4046 k = 0.5221-0.0127 0.5764 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2127 -17.8584 -17.8411 -17.8378 -17.8345 -7.7650 -7.7599 1.3832 1.3875 1.6292 1.6360 2.1297 2.1439 5.9827 5.9839 7.1454 7.1806 8.0326 8.0368 8.3861 8.3918 k = 0.5147-0.0085 0.5884 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8584 -17.8410 -17.8380 -17.8346 -7.7647 -7.7595 1.3963 1.3995 1.6166 1.6242 2.1269 2.1411 5.9801 5.9811 7.1439 7.1792 8.0434 8.0463 8.3776 8.3823 k = 0.5074-0.0042 0.6004 ( 2547 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8585 -17.8408 -17.8381 -17.8346 -7.7645 -7.7593 1.4055 1.4079 1.6077 1.6159 2.1254 2.1394 5.9785 5.9793 7.1431 7.1786 8.0498 8.0515 8.3726 8.3766 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -36.9357 -36.9357 -18.2253 -18.2128 -17.8586 -17.8409 -17.8383 -17.8348 -7.7644 -7.7592 1.4088 1.4109 1.6043 1.6128 2.1248 2.1389 5.9779 5.9786 7.1427 7.1783 8.0518 8.0529 8.3709 8.3747 k = 0.5000-0.0000 0.6124 ( 2580 PWs) bands (ev): -36.9357 -36.9357 -18.2253 -18.2128 -17.8586 -17.8409 -17.8383 -17.8348 -7.7644 -7.7592 1.4088 1.4109 1.6043 1.6128 2.1248 2.1389 5.9779 5.9786 7.1427 7.1783 8.0518 8.0529 8.3709 8.3747 k = 0.5000 0.0085 0.6004 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8585 -17.8408 -17.8382 -17.8346 -7.7646 -7.7594 1.4085 1.4110 1.6043 1.6124 2.1254 2.1396 5.9801 5.9810 7.1432 7.1788 8.0479 8.0500 8.3747 8.3788 k = 0.5000 0.0170 0.5884 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2251 -18.2126 -17.8584 -17.8407 -17.8382 -17.8345 -7.7651 -7.7599 1.4073 1.4111 1.6044 1.6113 2.1272 2.1416 5.9863 5.9877 7.1445 7.1799 8.0373 8.0407 8.3852 8.3903 k = 0.5000 0.0255 0.5764 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2250 -18.2126 -17.8584 -17.8406 -17.8382 -17.8344 -7.7659 -7.7607 1.4052 1.4109 1.6050 1.6100 2.1301 2.1449 5.9969 5.9988 7.1466 7.1818 8.0217 8.0262 8.4015 8.4075 k = 0.5000 0.0340 0.5643 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2249 -18.2125 -17.8583 -17.8405 -17.8382 -17.8343 -7.7670 -7.7619 1.4017 1.4098 1.6064 1.6093 2.1339 2.1493 6.0117 6.0141 7.1496 7.1844 8.0025 8.0077 8.4222 8.4288 k = 0.5000 0.0425 0.5523 ( 2548 PWs) bands (ev): -36.9357 -36.9357 -18.2248 -18.2125 -17.8582 -17.8405 -17.8381 -17.8340 -7.7685 -7.7634 1.3964 1.4073 1.6082 1.6110 2.1386 2.1545 6.0307 6.0336 7.1535 7.1879 7.9811 7.9868 8.4457 8.4528 k = 0.5000 0.0509 0.5403 ( 2546 PWs) bands (ev): -36.9357 -36.9357 -18.2246 -18.2124 -17.8581 -17.8404 -17.8380 -17.8338 -7.7703 -7.7652 1.3889 1.4028 1.6108 1.6162 2.1440 2.1604 6.0537 6.0573 7.1582 7.1922 7.9584 7.9644 8.4709 8.4783 k = 0.5000 0.0594 0.5283 ( 2546 PWs) bands (ev): -36.9357 -36.9357 -18.2245 -18.2123 -17.8580 -17.8404 -17.8377 -17.8336 -7.7723 -7.7673 1.3791 1.3956 1.6158 1.6243 2.1499 2.1667 6.0808 6.0850 7.1639 7.1974 7.9352 7.9412 8.4968 8.5044 k = 0.5000 0.0679 0.5163 ( 2548 PWs) bands (ev): -36.9357 -36.9357 -18.2243 -18.2122 -17.8578 -17.8405 -17.8374 -17.8333 -7.7747 -7.7697 1.3670 1.3857 1.6240 1.6352 2.1560 2.1732 6.1118 6.1165 7.1706 7.2034 7.9118 7.9179 8.5227 8.5303 k = 0.5000 0.0764 0.5043 ( 2550 PWs) bands (ev): -36.9358 -36.9358 -18.2241 -18.2121 -17.8577 -17.8407 -17.8370 -17.8330 -7.7772 -7.7723 1.3527 1.3730 1.6355 1.6490 2.1624 2.1797 6.1465 6.1518 7.1782 7.2104 7.8887 7.8947 8.5479 8.5554 k = 0.5000 0.0849 0.4923 ( 2552 PWs) bands (ev): -36.9358 -36.9358 -18.2238 -18.2120 -17.8575 -17.8409 -17.8365 -17.8327 -7.7800 -7.7751 1.3365 1.3579 1.6502 1.6654 2.1688 2.1862 6.1848 6.1907 7.1869 7.2183 7.8662 7.8721 8.5720 8.5794 k = 0.5000 0.0934 0.4803 ( 2556 PWs) bands (ev): -36.9358 -36.9358 -18.2236 -18.2120 -17.8573 -17.8411 -17.8360 -17.8323 -7.7830 -7.7782 1.3188 1.3407 1.6678 1.6842 2.1751 2.1925 6.2265 6.2331 7.1965 7.2271 7.8444 7.8501 8.5944 8.6016 k = 0.5000 0.1019 0.4683 ( 2552 PWs) bands (ev): -36.9358 -36.9358 -18.2233 -18.2119 -17.8570 -17.8413 -17.8354 -17.8320 -7.7861 -7.7814 1.3000 1.3219 1.6880 1.7052 2.1813 2.1986 6.2715 6.2786 7.2073 7.2370 7.8234 7.8289 8.6147 8.6218 k = 0.5000 0.1104 0.4563 ( 2558 PWs) bands (ev): -36.9359 -36.9358 -18.2230 -18.2118 -17.8568 -17.8416 -17.8348 -17.8316 -7.7894 -7.7848 1.2802 1.3020 1.7103 1.7280 2.1873 2.2043 6.3194 6.3271 7.2191 7.2479 7.8033 7.8086 8.6325 8.6395 k = 0.5000 0.1189 0.4443 ( 2556 PWs) bands (ev): -36.9359 -36.9359 -18.2226 -18.2117 -17.8565 -17.8419 -17.8341 -17.8313 -7.7928 -7.7883 1.2600 1.2813 1.7345 1.7524 2.1931 2.2096 6.3702 6.3784 7.2320 7.2599 7.7842 7.7894 8.6475 8.6546 k = 0.5000 0.1274 0.4323 ( 2556 PWs) bands (ev): -36.9359 -36.9359 -18.2223 -18.2117 -17.8562 -17.8422 -17.8334 -17.8309 -7.7963 -7.7919 1.2394 1.2602 1.7602 1.7781 2.1986 2.2146 6.4235 6.4322 7.2460 7.2728 7.7662 7.7712 8.6593 8.6667 k = 0.5000 0.1358 0.4203 ( 2558 PWs) bands (ev): -36.9359 -36.9359 -18.2219 -18.2116 -17.8559 -17.8425 -17.8328 -17.8305 -7.7998 -7.7956 1.2189 1.2389 1.7870 1.8048 2.2040 2.2193 6.4790 6.4882 7.2612 7.2868 7.7492 7.7540 8.6675 8.6756 k = 0.5000 0.1443 0.4082 ( 2560 PWs) bands (ev): -36.9359 -36.9359 -18.2215 -18.2116 -17.8555 -17.8428 -17.8321 -17.8301 -7.8034 -7.7993 1.1985 1.2176 1.8146 1.8321 2.2091 2.2238 6.5364 6.5460 7.2774 7.3019 7.7334 7.7381 8.6715 8.6809 k = 0.5000 0.1528 0.3962 ( 2554 PWs) bands (ev): -36.9360 -36.9360 -18.2211 -18.2115 -17.8552 -17.8431 -17.8314 -17.8297 -7.8070 -7.8030 1.1784 1.1966 1.8427 1.8597 2.2142 2.2280 6.5954 6.6053 7.2947 7.3180 7.7188 7.7233 8.6705 8.6823 k = 0.5000 0.1613 0.3842 ( 2550 PWs) bands (ev): -36.9360 -36.9360 -18.2207 -18.2115 -17.8548 -17.8434 -17.8307 -17.8293 -7.8105 -7.8067 1.1589 1.1762 1.8709 1.8873 2.2192 2.2321 6.6556 6.6657 7.3132 7.3351 7.7054 7.7098 8.6622 8.6781 k = 0.5000 0.1698 0.3722 ( 2550 PWs) bands (ev): -36.9360 -36.9360 -18.2202 -18.2115 -17.8544 -17.8437 -17.8301 -17.8289 -7.8139 -7.8103 1.1401 1.1563 1.8988 1.9145 2.2243 2.2362 6.7164 6.7267 7.3328 7.3532 7.6933 7.6976 8.6403 8.6618 k = 0.5000 0.1783 0.3602 ( 2552 PWs) bands (ev): -36.9360 -36.9360 -18.2198 -18.2116 -17.8541 -17.8441 -17.8295 -17.8285 -7.8172 -7.8139 1.1221 1.1373 1.9260 1.9409 2.2296 2.2403 6.7775 6.7877 7.3536 7.3723 7.6825 7.6867 8.6005 8.6222 k = 0.5000 0.1868 0.3482 ( 2556 PWs) bands (ev): -36.9361 -36.9361 -18.2194 -18.2117 -17.8537 -17.8444 -17.8289 -17.8281 -7.8204 -7.8173 1.1051 1.1191 1.9523 1.9662 2.2351 2.2446 6.8382 6.8480 7.3755 7.3924 7.6730 7.6772 8.5458 8.5645 k = 0.5000 0.1953 0.3362 ( 2556 PWs) bands (ev): -36.9361 -36.9361 -18.2189 -18.2117 -17.8533 -17.8448 -17.8284 -17.8277 -7.8235 -7.8205 1.0891 1.1020 1.9772 1.9899 2.2411 2.2493 6.8977 6.9071 7.3988 7.4136 7.6650 7.6692 8.4816 8.4970 k = 0.5000 0.2038 0.3242 ( 2548 PWs) bands (ev): -36.9361 -36.9361 -18.2185 -18.2118 -17.8529 -17.8451 -17.8278 -17.8273 -7.8264 -7.8236 1.0742 1.0860 2.0002 2.0118 2.2475 2.2544 6.9554 6.9640 7.4234 7.4360 7.6585 7.6628 8.4133 8.4260 k = 0.5000 0.2123 0.3122 ( 2548 PWs) bands (ev): -36.9361 -36.9361 -18.2180 -18.2120 -17.8525 -17.8455 -17.8274 -17.8270 -7.8290 -7.8265 1.0606 1.0712 2.0212 2.0315 2.2544 2.2600 7.0103 7.0179 7.4495 7.4595 7.6536 7.6579 8.3452 8.3556 k = 0.5000 0.2208 0.3002 ( 2546 PWs) bands (ev): -36.9361 -36.9361 -18.2176 -18.2121 -17.8521 -17.8458 -17.8269 -17.8267 -7.8314 -7.8292 1.0483 1.0578 2.0399 2.0488 2.2618 2.2660 7.0615 7.0677 7.4769 7.4845 7.6503 7.6547 8.2797 8.2881 k = 0.5000 0.2292 0.2882 ( 2544 PWs) bands (ev): -36.9361 -36.9361 -18.2171 -18.2123 -17.8517 -17.8462 -17.8265 -17.8263 -7.8336 -7.8316 1.0373 1.0456 2.0560 2.0636 2.2694 2.2725 7.1078 7.1126 7.5056 7.5109 7.6487 7.6530 8.2184 8.2249 k = 0.5000 0.2377 0.2762 ( 2542 PWs) bands (ev): -36.9361 -36.9361 -18.2167 -18.2125 -17.8512 -17.8466 -17.8262 -17.8261 -7.8355 -7.8338 1.0278 1.0349 2.0696 2.0759 2.2770 2.2791 7.1485 7.1518 7.5349 7.5387 7.6487 7.6529 8.1621 8.1669 k = 0.5000 0.2462 0.2642 ( 2536 PWs) bands (ev): -36.9362 -36.9361 -18.2162 -18.2127 -17.8508 -17.8469 -17.8259 -17.8258 -7.8371 -7.8357 1.0197 1.0257 2.0806 2.0858 2.2844 2.2856 7.1829 7.1849 7.5638 7.5677 7.6501 7.6541 8.1118 8.1149 k = 0.5000 0.2547 0.2522 ( 2538 PWs) bands (ev): -36.9362 -36.9362 -18.2158 -18.2130 -17.8504 -17.8473 -17.8257 -17.8256 -7.8385 -7.8373 1.0132 1.0180 2.0894 2.0934 2.2911 2.2917 7.2105 7.2115 7.5914 7.5962 7.6528 7.6563 8.0679 8.0697 k = 0.5000 0.2632 0.2401 ( 2530 PWs) bands (ev): -36.9362 -36.9362 -18.2154 -18.2132 -17.8500 -17.8476 -17.8255 -17.8254 -7.8395 -7.8386 1.0082 1.0118 2.0960 2.0990 2.2967 2.2970 7.2315 7.2318 7.6166 7.6220 7.6563 7.6591 8.0314 8.0320 k = 0.5000 0.2717 0.2281 ( 2528 PWs) bands (ev): -36.9362 -36.9362 -18.2150 -18.2135 -17.8496 -17.8480 -17.8253 -17.8253 -7.8401 -7.8396 1.0048 1.0072 2.1007 2.1027 2.3009 2.3010 7.2460 7.2461 7.6371 7.6420 7.6606 7.6623 8.0032 8.0034 k = 0.5000 0.2802 0.2161 ( 2534 PWs) bands (ev): -36.9362 -36.9362 -18.2146 -18.2139 -17.8492 -17.8484 -17.8253 -17.8253 -7.8405 -7.8402 1.0030 1.0042 2.1037 2.1046 2.3035 2.3036 7.2545 7.2546 7.6499 7.6527 7.6657 7.6661 7.9850 7.9853 k = 0.5000 0.2887 0.2041 ( 2536 PWs) bands (ev): -36.9362 -36.9362 -18.2142 -18.2142 -17.8488 -17.8488 -17.8253 -17.8253 -7.8405 -7.8405 1.0028 1.0028 2.1050 2.1050 2.3044 2.3044 7.2573 7.2573 7.6545 7.6545 7.6684 7.6684 7.9789 7.9789 k = 0.5000 0.2887 0.2041 ( 2536 PWs) bands (ev): -36.9362 -36.9362 -18.2142 -18.2142 -17.8488 -17.8488 -17.8253 -17.8253 -7.8405 -7.8405 1.0028 1.0028 2.1050 2.1050 2.3044 2.3044 7.2573 7.2573 7.6545 7.6545 7.6684 7.6684 7.9789 7.9789 k = 0.4958 0.2863 0.2177 ( 2533 PWs) bands (ev): -36.9362 -36.9362 -18.2146 -18.2139 -17.8492 -17.8484 -17.8253 -17.8253 -7.8405 -7.8402 1.0030 1.0042 2.1037 2.1046 2.3036 2.3036 7.2546 7.2547 7.6501 7.6528 7.6659 7.6660 7.9848 7.9851 k = 0.4917 0.2839 0.2313 ( 2528 PWs) bands (ev): -36.9362 -36.9362 -18.2149 -18.2135 -17.8496 -17.8480 -17.8253 -17.8253 -7.8402 -7.8396 1.0047 1.0071 2.1009 2.1028 2.3011 2.3011 7.2464 7.2465 7.6380 7.6426 7.6614 7.6615 8.0024 8.0025 k = 0.4875 0.2815 0.2449 ( 2526 PWs) bands (ev): -36.9362 -36.9362 -18.2153 -18.2132 -17.8499 -17.8476 -17.8254 -17.8254 -7.8395 -7.8386 1.0080 1.0115 2.0964 2.0992 2.2970 2.2971 7.2325 7.2327 7.6189 7.6238 7.6568 7.6575 8.0297 8.0302 k = 0.4833 0.2791 0.2586 ( 2531 PWs) bands (ev): -36.9362 -36.9362 -18.2157 -18.2130 -17.8504 -17.8473 -17.8256 -17.8256 -7.8385 -7.8374 1.0128 1.0175 2.0900 2.0939 2.2917 2.2919 7.2123 7.2131 7.5959 7.6001 7.6517 7.6532 8.0653 8.0668 k = 0.4792 0.2766 0.2722 ( 2535 PWs) bands (ev): -36.9362 -36.9361 -18.2162 -18.2127 -17.8508 -17.8469 -17.8259 -17.8258 -7.8373 -7.8359 1.0191 1.0249 2.0816 2.0865 2.2855 2.2859 7.1855 7.1873 7.5719 7.5746 7.6459 7.6481 8.1083 8.1112 k = 0.4750 0.2742 0.2858 ( 2540 PWs) bands (ev): -36.9361 -36.9361 -18.2166 -18.2125 -17.8512 -17.8466 -17.8261 -17.8260 -7.8357 -7.8340 1.0268 1.0338 2.0710 2.0769 2.2786 2.2792 7.1521 7.1551 7.5487 7.5494 7.6397 7.6425 8.1582 8.1625 k = 0.4708 0.2718 0.2994 ( 2539 PWs) bands (ev): -36.9361 -36.9361 -18.2170 -18.2123 -17.8516 -17.8462 -17.8265 -17.8263 -7.8339 -7.8319 1.0360 1.0442 2.0580 2.0650 2.2716 2.2725 7.1124 7.1166 7.5258 7.5274 7.6331 7.6364 8.2144 8.2201 k = 0.4667 0.2694 0.3130 ( 2541 PWs) bands (ev): -36.9361 -36.9361 -18.2175 -18.2121 -17.8520 -17.8459 -17.8268 -17.8266 -7.8318 -7.8296 1.0465 1.0558 2.0425 2.0506 2.2647 2.2658 7.0669 7.0724 7.5045 7.5084 7.6263 7.6302 8.2764 8.2835 k = 0.4625 0.2670 0.3266 ( 2543 PWs) bands (ev): -36.9361 -36.9361 -18.2179 -18.2120 -17.8524 -17.8455 -17.8273 -17.8269 -7.8294 -7.8270 1.0584 1.0688 2.0245 2.0336 2.2583 2.2596 7.0167 7.0233 7.4856 7.4919 7.6197 7.6239 8.3436 8.3519 k = 0.4583 0.2646 0.3402 ( 2545 PWs) bands (ev): -36.9361 -36.9361 -18.2184 -18.2118 -17.8528 -17.8452 -17.8277 -17.8273 -7.8269 -7.8242 1.0715 1.0831 2.0042 2.0141 2.2524 2.2540 6.9628 6.9702 7.4690 7.4775 7.6133 7.6178 8.4148 8.4242 k = 0.4542 0.2622 0.3538 ( 2543 PWs) bands (ev): -36.9361 -36.9361 -18.2188 -18.2117 -17.8532 -17.8448 -17.8282 -17.8276 -7.8241 -7.8212 1.0857 1.0984 1.9817 1.9924 2.2473 2.2490 6.9062 6.9141 7.4543 7.4649 7.6074 7.6123 8.4882 8.4981 k = 0.4500 0.2598 0.3674 ( 2553 PWs) bands (ev): -36.9361 -36.9361 -18.2193 -18.2117 -17.8536 -17.8445 -17.8288 -17.8280 -7.8211 -7.8180 1.1010 1.1148 1.9573 1.9687 2.2428 2.2446 6.8477 6.8559 7.4412 7.4536 7.6022 7.6072 8.5598 8.5696 k = 0.4458 0.2574 0.3810 ( 2550 PWs) bands (ev): -36.9360 -36.9360 -18.2197 -18.2116 -17.8540 -17.8442 -17.8293 -17.8284 -7.8180 -7.8147 1.1172 1.1322 1.9314 1.9435 2.2391 2.2408 6.7883 6.7965 7.4292 7.4433 7.5978 7.6031 8.6223 8.6310 k = 0.4417 0.2550 0.3946 ( 2557 PWs) bands (ev): -36.9360 -36.9360 -18.2201 -18.2116 -17.8544 -17.8439 -17.8299 -17.8288 -7.8148 -7.8113 1.1342 1.1502 1.9044 1.9170 2.2358 2.2376 6.7285 6.7367 7.4182 7.4338 7.5943 7.5998 8.6676 8.6721 k = 0.4375 0.2526 0.4082 ( 2555 PWs) bands (ev): -36.9360 -36.9360 -18.2205 -18.2116 -17.8547 -17.8435 -17.8305 -17.8292 -7.8115 -7.8078 1.1517 1.1689 1.8766 1.8897 2.2331 2.2349 6.6690 6.6770 7.4077 7.4247 7.5920 7.5977 8.6893 8.6943 k = 0.4333 0.2502 0.4219 ( 2556 PWs) bands (ev): -36.9360 -36.9360 -18.2209 -18.2116 -17.8551 -17.8432 -17.8312 -17.8296 -7.8081 -7.8042 1.1697 1.1879 1.8486 1.8622 2.2309 2.2326 6.6103 6.6180 7.3976 7.4159 7.5910 7.5967 8.7023 8.7084 k = 0.4292 0.2478 0.4355 ( 2558 PWs) bands (ev): -36.9360 -36.9359 -18.2213 -18.2116 -17.8555 -17.8429 -17.8318 -17.8299 -7.8046 -7.8006 1.1877 1.2069 1.8208 1.8348 2.2289 2.2306 6.5529 6.5602 7.3876 7.4071 7.5912 7.5970 8.7135 8.7190 k = 0.4250 0.2454 0.4491 ( 2554 PWs) bands (ev): -36.9359 -36.9359 -18.2217 -18.2117 -17.8558 -17.8426 -17.8324 -17.8303 -7.8012 -7.7970 1.2055 1.2257 1.7938 1.8081 2.2273 2.2288 6.4970 6.5039 7.3778 7.3983 7.5929 7.5988 8.7228 8.7261 k = 0.4208 0.2430 0.4627 ( 2554 PWs) bands (ev): -36.9359 -36.9359 -18.2220 -18.2117 -17.8561 -17.8424 -17.8331 -17.8306 -7.7977 -7.7935 1.2227 1.2437 1.7682 1.7827 2.2258 2.2273 6.4431 6.4494 7.3678 7.3894 7.5959 7.6020 8.7289 8.7301 k = 0.4167 0.2406 0.4763 ( 2555 PWs) bands (ev): -36.9359 -36.9359 -18.2223 -18.2118 -17.8564 -17.8421 -17.8337 -17.8310 -7.7944 -7.7900 1.2388 1.2604 1.7447 1.7591 2.2246 2.2260 6.3914 6.3972 7.3577 7.3802 7.6006 7.6066 8.7284 8.7346 k = 0.4125 0.2382 0.4899 ( 2555 PWs) bands (ev): -36.9359 -36.9359 -18.2226 -18.2119 -17.8567 -17.8419 -17.8343 -17.8313 -7.7911 -7.7866 1.2531 1.2751 1.7240 1.7382 2.2235 2.2248 6.3421 6.3474 7.3474 7.3706 7.6067 7.6128 8.7254 8.7352 k = 0.4083 0.2358 0.5035 ( 2557 PWs) bands (ev): -36.9358 -36.9358 -18.2229 -18.2120 -17.8570 -17.8418 -17.8348 -17.8316 -7.7879 -7.7834 1.2650 1.2871 1.7069 1.7207 2.2225 2.2238 6.2955 6.3002 7.3368 7.3608 7.6144 7.6206 8.7203 8.7318 k = 0.4042 0.2333 0.5171 ( 2559 PWs) bands (ev): -36.9358 -36.9358 -18.2232 -18.2122 -17.8572 -17.8416 -17.8353 -17.8318 -7.7849 -7.7804 1.2739 1.2956 1.6944 1.7073 2.2216 2.2228 6.2518 6.2559 7.3260 7.3505 7.6237 7.6299 8.7136 8.7259 k = 0.4000 0.2309 0.5307 ( 2559 PWs) bands (ev): -36.9358 -36.9358 -18.2234 -18.2123 -17.8574 -17.8416 -17.8357 -17.8321 -7.7821 -7.7775 1.2791 1.2999 1.6871 1.6987 2.2208 2.2219 6.2111 6.2147 7.3149 7.3400 7.6346 7.6408 8.7057 8.7184 k = 0.3958 0.2285 0.5443 ( 2557 PWs) bands (ev): -36.9358 -36.9358 -18.2236 -18.2125 -17.8576 -17.8417 -17.8360 -17.8323 -7.7795 -7.7749 1.2802 1.2997 1.6855 1.6953 2.2200 2.2211 6.1735 6.1766 7.3036 7.3291 7.6471 7.6533 8.6968 8.7098 k = 0.3917 0.2261 0.5579 ( 2564 PWs) bands (ev): -36.9358 -36.9358 -18.2237 -18.2126 -17.8578 -17.8418 -17.8363 -17.8325 -7.7771 -7.7725 1.2773 1.2951 1.6893 1.6970 2.2192 2.2203 6.1391 6.1418 7.2922 7.3180 7.6610 7.6673 8.6873 8.7004 k = 0.3875 0.2237 0.5715 ( 2558 PWs) bands (ev): -36.9358 -36.9358 -18.2238 -18.2128 -17.8579 -17.8420 -17.8363 -17.8326 -7.7750 -7.7704 1.2707 1.2867 1.6981 1.7037 2.2186 2.2197 6.1081 6.1104 7.2808 7.3069 7.6765 7.6829 8.6774 8.6906 k = 0.3833 0.2213 0.5852 ( 2564 PWs) bands (ev): -36.9358 -36.9358 -18.2239 -18.2129 -17.8580 -17.8423 -17.8363 -17.8328 -7.7733 -7.7687 1.2610 1.2752 1.7110 1.7147 2.2179 2.2190 6.0805 6.0824 7.2696 7.2957 7.6935 7.6999 8.6674 8.6806 k = 0.3792 0.2189 0.5988 ( 2566 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2131 -17.8580 -17.8427 -17.8362 -17.8329 -7.7718 -7.7673 1.2489 1.2614 1.7273 1.7291 2.2173 2.2184 6.0562 6.0579 7.2587 7.2848 7.7119 7.7183 8.6576 8.6707 k = 0.3750 0.2165 0.6124 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.6250-0.0722 0.4082 ( 2574 PWs) bands (ev): -36.9358 -36.9357 -18.2240 -18.2133 -17.8580 -17.8431 -17.8361 -17.8330 -7.7707 -7.7663 1.2352 1.2463 1.7459 1.7463 2.2168 2.2179 6.0353 6.0368 7.2483 7.2744 7.7315 7.7380 8.6481 8.6611 k = 0.6176-0.0849 0.4082 ( 2558 PWs) bands (ev): -36.9357 -36.9357 -18.2239 -18.2135 -17.8579 -17.8437 -17.8357 -17.8330 -7.7693 -7.7649 1.2101 1.2191 1.7789 1.7806 2.2160 2.2173 6.0026 6.0037 7.2315 7.2573 7.7675 7.7740 8.6304 8.6429 k = 0.6103-0.0976 0.4082 ( 2562 PWs) bands (ev): -36.9357 -36.9357 -18.2238 -18.2138 -17.8578 -17.8444 -17.8354 -17.8331 -7.7680 -7.7638 1.1854 1.1928 1.8119 1.8151 2.2156 2.2170 5.9719 5.9728 7.2161 7.2414 7.8031 7.8098 8.6094 8.6215 k = 0.6029-0.1104 0.4082 ( 2554 PWs) bands (ev): -36.9357 -36.9357 -18.2237 -18.2140 -17.8576 -17.8451 -17.8351 -17.8331 -7.7669 -7.7629 1.1615 1.1676 1.8449 1.8490 2.2156 2.2171 5.9434 5.9441 7.2023 7.2271 7.8385 7.8452 8.5856 8.5973 k = 0.5956-0.1231 0.4082 ( 2554 PWs) bands (ev): -36.9357 -36.9357 -18.2235 -18.2143 -17.8574 -17.8457 -17.8347 -17.8331 -7.7660 -7.7622 1.1385 1.1436 1.8771 1.8819 2.2162 2.2179 5.9170 5.9175 7.1901 7.2141 7.8734 7.8802 8.5592 8.5704 k = 0.5882-0.1358 0.4082 ( 2554 PWs) bands (ev): -36.9357 -36.9357 -18.2233 -18.2147 -17.8572 -17.8464 -17.8344 -17.8331 -7.7653 -7.7617 1.1166 1.1209 1.9083 1.9133 2.2174 2.2193 5.8926 5.8930 7.1795 7.2027 7.9078 7.9147 8.5306 8.5413 k = 0.5809-0.1486 0.4082 ( 2550 PWs) bands (ev): -36.9357 -36.9357 -18.2231 -18.2150 -17.8570 -17.8470 -17.8341 -17.8331 -7.7646 -7.7613 1.0960 1.0996 1.9378 1.9429 2.2194 2.2215 5.8703 5.8705 7.1706 7.1928 7.9416 7.9486 8.5003 8.5102 k = 0.5735-0.1613 0.4082 ( 2548 PWs) bands (ev): -36.9357 -36.9357 -18.2228 -18.2153 -17.8567 -17.8476 -17.8339 -17.8330 -7.7641 -7.7610 1.0769 1.0799 1.9652 1.9701 2.2222 2.2245 5.8500 5.8501 7.1633 7.1844 7.9748 7.9818 8.4688 8.4779 k = 0.5662-0.1741 0.4082 ( 2544 PWs) bands (ev): -36.9357 -36.9357 -18.2225 -18.2156 -17.8564 -17.8482 -17.8336 -17.8330 -7.7637 -7.7608 1.0592 1.0617 1.9901 1.9946 2.2260 2.2286 5.8317 5.8317 7.1575 7.1773 8.0073 8.0143 8.4368 8.4452 k = 0.5588-0.1868 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2222 -18.2160 -17.8561 -17.8488 -17.8334 -17.8329 -7.7633 -7.7607 1.0432 1.0453 2.0121 2.0161 2.2308 2.2335 5.8153 5.8154 7.1532 7.1714 8.0390 8.0462 8.4051 8.4127 k = 0.5515-0.1995 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2218 -18.2164 -17.8557 -17.8494 -17.8332 -17.8328 -7.7630 -7.7607 1.0289 1.0307 2.0310 2.0343 2.2364 2.2393 5.8009 5.8010 7.1502 7.1667 8.0700 8.0772 8.3746 8.3815 k = 0.5441-0.2123 0.4082 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2215 -18.2168 -17.8554 -17.8499 -17.8330 -17.8328 -7.7627 -7.7608 1.0164 1.0178 2.0467 2.0494 2.2428 2.2457 5.7884 5.7885 7.1483 7.1629 8.1002 8.1074 8.3461 8.3521 k = 0.5368-0.2250 0.4082 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2212 -18.2172 -17.8550 -17.8505 -17.8329 -17.8327 -7.7625 -7.7609 1.0057 1.0069 2.0592 2.0613 2.2495 2.2522 5.7779 5.7780 7.1474 7.1600 8.1296 8.1369 8.3204 8.3256 k = 0.5294-0.2377 0.4082 ( 2542 PWs) bands (ev): -36.9357 -36.9357 -18.2208 -18.2176 -17.8547 -17.8510 -17.8328 -17.8327 -7.7623 -7.7610 0.9970 0.9978 2.0689 2.0705 2.2560 2.2584 5.7693 5.7694 7.1473 7.1577 8.1582 8.1655 8.2982 8.3027 k = 0.5221-0.2505 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2204 -18.2180 -17.8542 -17.8515 -17.8327 -17.8326 -7.7621 -7.7611 0.9901 0.9907 2.0761 2.0772 2.2618 2.2638 5.7626 5.7627 7.1479 7.1557 8.1861 8.1932 8.2804 8.2840 k = 0.5147-0.2632 0.4082 ( 2530 PWs) bands (ev): -36.9357 -36.9357 -18.2200 -18.2183 -17.8538 -17.8520 -17.8326 -17.8325 -7.7620 -7.7613 0.9852 0.9856 2.0810 2.0816 2.2665 2.2679 5.7579 5.7580 7.1488 7.1541 8.2130 8.2199 8.2673 8.2702 k = 0.5074-0.2759 0.4082 ( 2526 PWs) bands (ev): -36.9357 -36.9357 -18.2195 -18.2187 -17.8534 -17.8525 -17.8325 -17.8325 -7.7618 -7.7614 0.9823 0.9825 2.0838 2.0842 2.2696 2.2703 5.7550 5.7551 7.1500 7.1526 8.2384 8.2439 8.2595 8.2622 k = 0.5000-0.2887 0.4082 ( 2538 PWs) bands (ev): -36.9357 -36.9357 -18.2192 -18.2192 -17.8530 -17.8530 -17.8325 -17.8325 -7.7616 -7.7616 0.9814 0.9814 2.0849 2.0849 2.2709 2.2709 5.7541 5.7541 7.1512 7.1512 8.2545 8.2545 8.2598 8.2598 Writing output data file CaSe.save init_run : 4.54s CPU 12.87s WALL ( 1 calls) electrons : 278.59s CPU 284.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.27s CPU 1.49s WALL ( 1 calls) Called by electrons: c_bands : 278.57s CPU 284.22s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.96s WALL ( 1 calls) v_h : 0.00s CPU 0.08s WALL ( 1 calls) v_xc : 0.06s CPU 0.56s WALL ( 1 calls) newd : 0.25s CPU 0.47s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.04s WALL ( 320 calls) cegterg : 230.87s CPU 232.53s WALL ( 1136 calls) Called by sum_band: Called by *egterg: h_psi : 112.48s CPU 120.86s WALL ( 21259 calls) s_psi : 5.08s CPU 6.42s WALL ( 21259 calls) g_psi : 0.18s CPU 0.35s WALL ( 19803 calls) cdiaghg : 75.46s CPU 71.02s WALL ( 20123 calls) cegterg:over : 17.62s CPU 14.26s WALL ( 19803 calls) cegterg:upda : 0.93s CPU 3.32s WALL ( 19803 calls) cegterg:last : 1.03s CPU 2.00s WALL ( 2845 calls) Called by h_psi: h_psi:vloc : 98.47s CPU 107.59s WALL ( 21259 calls) h_psi:vnl : 13.95s CPU 12.98s WALL ( 21259 calls) add_vuspsi : 1.85s CPU 4.56s WALL ( 21259 calls) General routines calbec : 12.07s CPU 8.30s WALL ( 21259 calls) fft : 0.28s CPU 1.14s WALL ( 19 calls) ffts : 0.01s CPU 0.05s WALL ( 4 calls) fftw : 94.42s CPU 102.48s WALL ( 842808 calls) interpolate : 0.01s CPU 0.07s WALL ( 4 calls) davcio : 0.02s CPU 2.06s WALL ( 640 calls) Parallel routines fft_scatter : 64.87s CPU 69.99s WALL ( 842831 calls) PWSCF : 5m 8.68s CPU 6m14.30s WALL This run was terminated on: 9:28: 5 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=