Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:26: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./LaBi.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 9 717 717 113 Max 34 34 10 720 720 117 Sum 1069 1069 313 22995 22995 3695 bravais-lattice index = 14 lattice parameter (alat) = 8.7920 a.u. unit-cell volume = 480.5679 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.792046 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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.4558824), 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 0.2058823), 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 0.4523810), 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: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 188, 16) NL pseudopotentials 0.07 Mb ( 94, 46) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 720) G-vector shells 0.00 Mb ( 230) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 188, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 46, 2, 16) The potential is recalculated from file : ./LaBi.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 3.0 secs Computing kpt #: 4 total cpu time spent up to now is 3.4 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.9 secs Computing kpt #: 9 total cpu time spent up to now is 5.3 secs Computing kpt #: 10 total cpu time spent up to now is 5.8 secs Computing kpt #: 11 total cpu time spent up to now is 6.3 secs Computing kpt #: 12 total cpu time spent up to now is 6.8 secs Computing kpt #: 13 total cpu time spent up to now is 7.2 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.8 secs Computing kpt #: 18 total cpu time spent up to now is 9.2 secs Computing kpt #: 19 total cpu time spent up to now is 9.6 secs Computing kpt #: 20 total cpu time spent up to now is 9.9 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.6 secs Computing kpt #: 23 total cpu time spent up to now is 11.0 secs Computing kpt #: 24 total cpu time spent up to now is 11.6 secs Computing kpt #: 25 total cpu time spent up to now is 12.1 secs Computing kpt #: 26 total cpu time spent up to now is 12.5 secs Computing kpt #: 27 total cpu time spent up to now is 12.8 secs Computing kpt #: 28 total cpu time spent up to now is 13.2 secs Computing kpt #: 29 total cpu time spent up to now is 13.5 secs Computing kpt #: 30 total cpu time spent up to now is 13.9 secs Computing kpt #: 31 total cpu time spent up to now is 14.2 secs Computing kpt #: 32 total cpu time spent up to now is 14.6 secs Computing kpt #: 33 total cpu time spent up to now is 15.0 secs Computing kpt #: 34 total cpu time spent up to now is 15.5 secs Computing kpt #: 35 total cpu time spent up to now is 15.9 secs Computing kpt #: 36 total cpu time spent up to now is 16.3 secs Computing kpt #: 37 total cpu time spent up to now is 16.8 secs Computing kpt #: 38 total cpu time spent up to now is 17.2 secs Computing kpt #: 39 total cpu time spent up to now is 17.6 secs Computing kpt #: 40 total cpu time spent up to now is 18.0 secs Computing kpt #: 41 total cpu time spent up to now is 18.3 secs Computing kpt #: 42 total cpu time spent up to now is 18.7 secs Computing kpt #: 43 total cpu time spent up to now is 19.0 secs Computing kpt #: 44 total cpu time spent up to now is 19.3 secs Computing kpt #: 45 total cpu time spent up to now is 19.6 secs Computing kpt #: 46 total cpu time spent up to now is 19.9 secs Computing kpt #: 47 total cpu time spent up to now is 20.2 secs Computing kpt #: 48 total cpu time spent up to now is 20.5 secs Computing kpt #: 49 total cpu time spent up to now is 20.8 secs Computing kpt #: 50 total cpu time spent up to now is 21.1 secs Computing kpt #: 51 total cpu time spent up to now is 21.3 secs Computing kpt #: 52 total cpu time spent up to now is 21.6 secs Computing kpt #: 53 total cpu time spent up to now is 21.9 secs Computing kpt #: 54 total cpu time spent up to now is 22.2 secs Computing kpt #: 55 total cpu time spent up to now is 22.5 secs Computing kpt #: 56 total cpu time spent up to now is 22.8 secs Computing kpt #: 57 total cpu time spent up to now is 23.1 secs Computing kpt #: 58 total cpu time spent up to now is 23.4 secs Computing kpt #: 59 total cpu time spent up to now is 23.7 secs Computing kpt #: 60 total cpu time spent up to now is 24.0 secs Computing kpt #: 61 total cpu time spent up to now is 24.3 secs Computing kpt #: 62 total cpu time spent up to now is 24.6 secs Computing kpt #: 63 total cpu time spent up to now is 25.0 secs Computing kpt #: 64 total cpu time spent up to now is 25.3 secs Computing kpt #: 65 total cpu time spent up to now is 25.6 secs Computing kpt #: 66 total cpu time spent up to now is 26.0 secs Computing kpt #: 67 total cpu time spent up to now is 26.4 secs Computing kpt #: 68 total cpu time spent up to now is 26.7 secs Computing kpt #: 69 total cpu time spent up to now is 27.1 secs Computing kpt #: 70 total cpu time spent up to now is 27.5 secs Computing kpt #: 71 total cpu time spent up to now is 27.8 secs Computing kpt #: 72 total cpu time spent up to now is 28.2 secs Computing kpt #: 73 total cpu time spent up to now is 28.6 secs Computing kpt #: 74 total cpu time spent up to now is 28.9 secs Computing kpt #: 75 total cpu time spent up to now is 29.3 secs Computing kpt #: 76 total cpu time spent up to now is 29.6 secs Computing kpt #: 77 total cpu time spent up to now is 30.0 secs Computing kpt #: 78 total cpu time spent up to now is 30.3 secs Computing kpt #: 79 total cpu time spent up to now is 30.7 secs Computing kpt #: 80 total cpu time spent up to now is 31.1 secs Computing kpt #: 81 total cpu time spent up to now is 31.5 secs Computing kpt #: 82 total cpu time spent up to now is 32.0 secs Computing kpt #: 83 total cpu time spent up to now is 32.4 secs Computing kpt #: 84 total cpu time spent up to now is 32.8 secs Computing kpt #: 85 total cpu time spent up to now is 33.2 secs Computing kpt #: 86 total cpu time spent up to now is 33.6 secs Computing kpt #: 87 total cpu time spent up to now is 33.9 secs Computing kpt #: 88 total cpu time spent up to now is 34.2 secs Computing kpt #: 89 total cpu time spent up to now is 34.6 secs Computing kpt #: 90 total cpu time spent up to now is 34.9 secs Computing kpt #: 91 total cpu time spent up to now is 35.2 secs Computing kpt #: 92 total cpu time spent up to now is 35.5 secs Computing kpt #: 93 total cpu time spent up to now is 35.8 secs Computing kpt #: 94 total cpu time spent up to now is 36.0 secs Computing kpt #: 95 total cpu time spent up to now is 36.3 secs Computing kpt #: 96 total cpu time spent up to now is 36.6 secs Computing kpt #: 97 total cpu time spent up to now is 36.9 secs Computing kpt #: 98 total cpu time spent up to now is 37.2 secs Computing kpt #: 99 total cpu time spent up to now is 37.5 secs Computing kpt #: 100 total cpu time spent up to now is 37.7 secs Computing kpt #: 101 total cpu time spent up to now is 38.0 secs Computing kpt #: 102 total cpu time spent up to now is 38.3 secs Computing kpt #: 103 total cpu time spent up to now is 38.6 secs Computing kpt #: 104 total cpu time spent up to now is 38.9 secs Computing kpt #: 105 total cpu time spent up to now is 39.2 secs Computing kpt #: 106 total cpu time spent up to now is 39.4 secs Computing kpt #: 107 total cpu time spent up to now is 39.7 secs Computing kpt #: 108 total cpu time spent up to now is 40.0 secs Computing kpt #: 109 total cpu time spent up to now is 40.3 secs Computing kpt #: 110 total cpu time spent up to now is 40.6 secs Computing kpt #: 111 total cpu time spent up to now is 40.9 secs Computing kpt #: 112 total cpu time spent up to now is 41.1 secs Computing kpt #: 113 total cpu time spent up to now is 41.4 secs Computing kpt #: 114 total cpu time spent up to now is 41.7 secs Computing kpt #: 115 total cpu time spent up to now is 42.0 secs Computing kpt #: 116 total cpu time spent up to now is 42.3 secs Computing kpt #: 117 total cpu time spent up to now is 42.5 secs Computing kpt #: 118 total cpu time spent up to now is 42.8 secs Computing kpt #: 119 total cpu time spent up to now is 43.1 secs Computing kpt #: 120 total cpu time spent up to now is 43.4 secs Computing kpt #: 121 total cpu time spent up to now is 43.7 secs Computing kpt #: 122 total cpu time spent up to now is 43.9 secs Computing kpt #: 123 total cpu time spent up to now is 44.2 secs Computing kpt #: 124 total cpu time spent up to now is 44.5 secs Computing kpt #: 125 total cpu time spent up to now is 44.8 secs Computing kpt #: 126 total cpu time spent up to now is 45.1 secs Computing kpt #: 127 total cpu time spent up to now is 45.4 secs Computing kpt #: 128 total cpu time spent up to now is 45.7 secs Computing kpt #: 129 total cpu time spent up to now is 46.0 secs Computing kpt #: 130 total cpu time spent up to now is 46.3 secs Computing kpt #: 131 total cpu time spent up to now is 46.6 secs Computing kpt #: 132 total cpu time spent up to now is 46.9 secs Computing kpt #: 133 total cpu time spent up to now is 47.1 secs Computing kpt #: 134 total cpu time spent up to now is 47.4 secs Computing kpt #: 135 total cpu time spent up to now is 47.7 secs Computing kpt #: 136 total cpu time spent up to now is 48.0 secs Computing kpt #: 137 total cpu time spent up to now is 48.3 secs Computing kpt #: 138 total cpu time spent up to now is 48.6 secs Computing kpt #: 139 total cpu time spent up to now is 48.9 secs Computing kpt #: 140 total cpu time spent up to now is 49.3 secs Computing kpt #: 141 total cpu time spent up to now is 49.6 secs Computing kpt #: 142 total cpu time spent up to now is 50.0 secs Computing kpt #: 143 total cpu time spent up to now is 50.5 secs Computing kpt #: 144 total cpu time spent up to now is 51.0 secs Computing kpt #: 145 total cpu time spent up to now is 51.5 secs Computing kpt #: 146 total cpu time spent up to now is 52.0 secs Computing kpt #: 147 total cpu time spent up to now is 52.4 secs Computing kpt #: 148 total cpu time spent up to now is 52.7 secs Computing kpt #: 149 total cpu time spent up to now is 53.0 secs Computing kpt #: 150 total cpu time spent up to now is 53.3 secs Computing kpt #: 151 total cpu time spent up to now is 53.6 secs Computing kpt #: 152 total cpu time spent up to now is 53.9 secs Computing kpt #: 153 total cpu time spent up to now is 54.2 secs Computing kpt #: 154 total cpu time spent up to now is 54.5 secs Computing kpt #: 155 total cpu time spent up to now is 54.8 secs Computing kpt #: 156 total cpu time spent up to now is 55.1 secs Computing kpt #: 157 total cpu time spent up to now is 55.4 secs Computing kpt #: 158 total cpu time spent up to now is 55.7 secs Computing kpt #: 159 total cpu time spent up to now is 56.0 secs Computing kpt #: 160 total cpu time spent up to now is 56.3 secs Computing kpt #: 161 total cpu time spent up to now is 56.6 secs Computing kpt #: 162 total cpu time spent up to now is 56.9 secs Computing kpt #: 163 total cpu time spent up to now is 57.2 secs Computing kpt #: 164 total cpu time spent up to now is 57.5 secs Computing kpt #: 165 total cpu time spent up to now is 57.8 secs Computing kpt #: 166 total cpu time spent up to now is 58.1 secs Computing kpt #: 167 total cpu time spent up to now is 58.4 secs Computing kpt #: 168 total cpu time spent up to now is 58.7 secs Computing kpt #: 169 total cpu time spent up to now is 59.0 secs Computing kpt #: 170 total cpu time spent up to now is 59.3 secs Computing kpt #: 171 total cpu time spent up to now is 59.6 secs Computing kpt #: 172 total cpu time spent up to now is 59.9 secs Computing kpt #: 173 total cpu time spent up to now is 60.3 secs Computing kpt #: 174 total cpu time spent up to now is 60.6 secs Computing kpt #: 175 total cpu time spent up to now is 60.9 secs Computing kpt #: 176 total cpu time spent up to now is 61.3 secs Computing kpt #: 177 total cpu time spent up to now is 61.6 secs Computing kpt #: 178 total cpu time spent up to now is 61.9 secs Computing kpt #: 179 total cpu time spent up to now is 62.2 secs Computing kpt #: 180 total cpu time spent up to now is 62.5 secs Computing kpt #: 181 total cpu time spent up to now is 62.8 secs Computing kpt #: 182 total cpu time spent up to now is 63.1 secs Computing kpt #: 183 total cpu time spent up to now is 63.4 secs Computing kpt #: 184 total cpu time spent up to now is 63.6 secs Computing kpt #: 185 total cpu time spent up to now is 63.9 secs Computing kpt #: 186 total cpu time spent up to now is 64.2 secs Computing kpt #: 187 total cpu time spent up to now is 64.4 secs Computing kpt #: 188 total cpu time spent up to now is 64.6 secs Computing kpt #: 189 total cpu time spent up to now is 64.9 secs Computing kpt #: 190 total cpu time spent up to now is 65.1 secs Computing kpt #: 191 total cpu time spent up to now is 65.4 secs Computing kpt #: 192 total cpu time spent up to now is 65.7 secs Computing kpt #: 193 total cpu time spent up to now is 66.0 secs Computing kpt #: 194 total cpu time spent up to now is 66.4 secs Computing kpt #: 195 total cpu time spent up to now is 66.6 secs Computing kpt #: 196 total cpu time spent up to now is 66.9 secs Computing kpt #: 197 total cpu time spent up to now is 67.2 secs Computing kpt #: 198 total cpu time spent up to now is 67.5 secs Computing kpt #: 199 total cpu time spent up to now is 67.8 secs Computing kpt #: 200 total cpu time spent up to now is 68.2 secs Computing kpt #: 201 total cpu time spent up to now is 68.5 secs Computing kpt #: 202 total cpu time spent up to now is 68.8 secs Computing kpt #: 203 total cpu time spent up to now is 69.1 secs Computing kpt #: 204 total cpu time spent up to now is 69.4 secs Computing kpt #: 205 total cpu time spent up to now is 69.7 secs Computing kpt #: 206 total cpu time spent up to now is 70.0 secs Computing kpt #: 207 total cpu time spent up to now is 70.3 secs Computing kpt #: 208 total cpu time spent up to now is 70.6 secs Computing kpt #: 209 total cpu time spent up to now is 70.9 secs Computing kpt #: 210 total cpu time spent up to now is 71.2 secs Computing kpt #: 211 total cpu time spent up to now is 71.5 secs Computing kpt #: 212 total cpu time spent up to now is 71.8 secs Computing kpt #: 213 total cpu time spent up to now is 72.1 secs Computing kpt #: 214 total cpu time spent up to now is 72.4 secs Computing kpt #: 215 total cpu time spent up to now is 72.7 secs Computing kpt #: 216 total cpu time spent up to now is 72.9 secs Computing kpt #: 217 total cpu time spent up to now is 73.2 secs Computing kpt #: 218 total cpu time spent up to now is 73.5 secs Computing kpt #: 219 total cpu time spent up to now is 73.8 secs Computing kpt #: 220 total cpu time spent up to now is 74.1 secs Computing kpt #: 221 total cpu time spent up to now is 74.4 secs Computing kpt #: 222 total cpu time spent up to now is 74.7 secs Computing kpt #: 223 total cpu time spent up to now is 75.1 secs Computing kpt #: 224 total cpu time spent up to now is 75.4 secs Computing kpt #: 225 total cpu time spent up to now is 75.8 secs Computing kpt #: 226 total cpu time spent up to now is 76.1 secs Computing kpt #: 227 total cpu time spent up to now is 76.5 secs Computing kpt #: 228 total cpu time spent up to now is 77.0 secs Computing kpt #: 229 total cpu time spent up to now is 77.4 secs Computing kpt #: 230 total cpu time spent up to now is 77.8 secs Computing kpt #: 231 total cpu time spent up to now is 78.2 secs Computing kpt #: 232 total cpu time spent up to now is 78.6 secs Computing kpt #: 233 total cpu time spent up to now is 78.9 secs Computing kpt #: 234 total cpu time spent up to now is 79.3 secs Computing kpt #: 235 total cpu time spent up to now is 79.6 secs Computing kpt #: 236 total cpu time spent up to now is 80.0 secs Computing kpt #: 237 total cpu time spent up to now is 80.4 secs Computing kpt #: 238 total cpu time spent up to now is 80.7 secs Computing kpt #: 239 total cpu time spent up to now is 81.1 secs Computing kpt #: 240 total cpu time spent up to now is 81.5 secs Computing kpt #: 241 total cpu time spent up to now is 82.0 secs Computing kpt #: 242 total cpu time spent up to now is 82.4 secs Computing kpt #: 243 total cpu time spent up to now is 82.9 secs Computing kpt #: 244 total cpu time spent up to now is 83.4 secs Computing kpt #: 245 total cpu time spent up to now is 83.8 secs Computing kpt #: 246 total cpu time spent up to now is 84.1 secs Computing kpt #: 247 total cpu time spent up to now is 84.5 secs Computing kpt #: 248 total cpu time spent up to now is 84.8 secs Computing kpt #: 249 total cpu time spent up to now is 85.2 secs Computing kpt #: 250 total cpu time spent up to now is 85.5 secs Computing kpt #: 251 total cpu time spent up to now is 85.9 secs Computing kpt #: 252 total cpu time spent up to now is 86.2 secs Computing kpt #: 253 total cpu time spent up to now is 86.5 secs Computing kpt #: 254 total cpu time spent up to now is 86.8 secs Computing kpt #: 255 total cpu time spent up to now is 87.1 secs Computing kpt #: 256 total cpu time spent up to now is 87.4 secs Computing kpt #: 257 total cpu time spent up to now is 87.8 secs Computing kpt #: 258 total cpu time spent up to now is 88.1 secs Computing kpt #: 259 total cpu time spent up to now is 88.4 secs Computing kpt #: 260 total cpu time spent up to now is 88.7 secs Computing kpt #: 261 total cpu time spent up to now is 89.0 secs Computing kpt #: 262 total cpu time spent up to now is 89.2 secs Computing kpt #: 263 total cpu time spent up to now is 89.5 secs Computing kpt #: 264 total cpu time spent up to now is 89.8 secs Computing kpt #: 265 total cpu time spent up to now is 90.1 secs Computing kpt #: 266 total cpu time spent up to now is 90.4 secs Computing kpt #: 267 total cpu time spent up to now is 90.7 secs Computing kpt #: 268 total cpu time spent up to now is 91.0 secs Computing kpt #: 269 total cpu time spent up to now is 91.2 secs Computing kpt #: 270 total cpu time spent up to now is 91.5 secs Computing kpt #: 271 total cpu time spent up to now is 91.7 secs Computing kpt #: 272 total cpu time spent up to now is 91.9 secs Computing kpt #: 273 total cpu time spent up to now is 92.2 secs Computing kpt #: 274 total cpu time spent up to now is 92.4 secs Computing kpt #: 275 total cpu time spent up to now is 92.7 secs Computing kpt #: 276 total cpu time spent up to now is 93.0 secs Computing kpt #: 277 total cpu time spent up to now is 93.3 secs Computing kpt #: 278 total cpu time spent up to now is 93.6 secs Computing kpt #: 279 total cpu time spent up to now is 93.9 secs Computing kpt #: 280 total cpu time spent up to now is 94.2 secs Computing kpt #: 281 total cpu time spent up to now is 94.5 secs Computing kpt #: 282 total cpu time spent up to now is 94.8 secs Computing kpt #: 283 total cpu time spent up to now is 95.1 secs Computing kpt #: 284 total cpu time spent up to now is 95.4 secs Computing kpt #: 285 total cpu time spent up to now is 95.7 secs Computing kpt #: 286 total cpu time spent up to now is 96.1 secs Computing kpt #: 287 total cpu time spent up to now is 96.4 secs Computing kpt #: 288 total cpu time spent up to now is 96.7 secs Computing kpt #: 289 total cpu time spent up to now is 97.0 secs Computing kpt #: 290 total cpu time spent up to now is 97.3 secs Computing kpt #: 291 total cpu time spent up to now is 97.6 secs Computing kpt #: 292 total cpu time spent up to now is 97.9 secs Computing kpt #: 293 total cpu time spent up to now is 98.2 secs Computing kpt #: 294 total cpu time spent up to now is 98.5 secs Computing kpt #: 295 total cpu time spent up to now is 98.8 secs Computing kpt #: 296 total cpu time spent up to now is 99.1 secs Computing kpt #: 297 total cpu time spent up to now is 99.4 secs Computing kpt #: 298 total cpu time spent up to now is 99.7 secs Computing kpt #: 299 total cpu time spent up to now is 100.0 secs Computing kpt #: 300 total cpu time spent up to now is 100.2 secs Computing kpt #: 301 total cpu time spent up to now is 100.5 secs Computing kpt #: 302 total cpu time spent up to now is 100.8 secs Computing kpt #: 303 total cpu time spent up to now is 101.1 secs Computing kpt #: 304 total cpu time spent up to now is 101.5 secs Computing kpt #: 305 total cpu time spent up to now is 101.9 secs Computing kpt #: 306 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 102.4 secs Computing kpt #: 307 total cpu time spent up to now is 102.8 secs Computing kpt #: 308 total cpu time spent up to now is 103.1 secs Computing kpt #: 309 total cpu time spent up to now is 103.5 secs Computing kpt #: 310 total cpu time spent up to now is 103.8 secs Computing kpt #: 311 total cpu time spent up to now is 104.1 secs Computing kpt #: 312 total cpu time spent up to now is 104.4 secs Computing kpt #: 313 total cpu time spent up to now is 104.7 secs Computing kpt #: 314 total cpu time spent up to now is 104.9 secs Computing kpt #: 315 total cpu time spent up to now is 105.2 secs Computing kpt #: 316 total cpu time spent up to now is 105.5 secs Computing kpt #: 317 total cpu time spent up to now is 105.8 secs Computing kpt #: 318 total cpu time spent up to now is 106.2 secs Computing kpt #: 319 total cpu time spent up to now is 106.4 secs Computing kpt #: 320 total cpu time spent up to now is 106.7 secs ethr = 1.25E-10, avg # of iterations = 42.8 total cpu time spent up to now is 106.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -5.4381 -5.4381 4.3705 4.3705 6.0683 6.0683 6.0683 6.0683 6.1961 6.1961 6.8641 6.8641 6.8641 6.8641 6.8802 6.8802 k = 0.0104-0.0060 0.0085 ( 2854 PWs) bands (ev): -5.4371 -5.4371 4.3625 4.3625 6.0644 6.0644 6.0684 6.0684 6.1895 6.1895 6.7202 6.7202 6.8646 6.8646 6.8912 6.8912 k = 0.0208-0.0120 0.0170 ( 2846 PWs) bands (ev): -5.4340 -5.4340 4.3387 4.3387 6.0527 6.0527 6.0638 6.0638 6.1714 6.1714 6.5773 6.5773 6.8667 6.8667 6.9220 6.9220 k = 0.0312-0.0180 0.0255 ( 2838 PWs) bands (ev): -5.4288 -5.4288 4.3001 4.3001 6.0325 6.0325 6.0378 6.0378 6.1456 6.1456 6.4677 6.4677 6.8705 6.8705 6.9692 6.9692 k = 0.0417-0.0241 0.0340 ( 2822 PWs) bands (ev): -5.4215 -5.4215 4.2479 4.2479 5.9687 5.9687 6.0039 6.0039 6.1161 6.1161 6.4169 6.4169 6.8759 6.8759 7.0292 7.0292 k = 0.0521-0.0301 0.0425 ( 2822 PWs) bands (ev): -5.4124 -5.4124 4.1835 4.1835 5.8597 5.8597 5.9678 5.9678 6.0852 6.0852 6.4231 6.4231 6.8828 6.8828 7.0988 7.0988 k = 0.0625-0.0361 0.0510 ( 2822 PWs) bands (ev): -5.4014 -5.4014 4.1084 4.1084 5.7331 5.7331 5.9262 5.9262 6.0535 6.0535 6.4641 6.4641 6.8912 6.8912 7.1755 7.1755 k = 0.0729-0.0421 0.0595 ( 2822 PWs) bands (ev): -5.3886 -5.3886 4.0243 4.0243 5.6040 5.6040 5.8815 5.8815 6.0205 6.0205 6.5247 6.5247 6.9011 6.9011 7.2576 7.2576 k = 0.0833-0.0481 0.0680 ( 2826 PWs) bands (ev): -5.3741 -5.3741 3.9327 3.9327 5.4792 5.4792 5.8355 5.8355 5.9858 5.9858 6.5973 6.5973 6.9125 6.9125 7.3438 7.3438 k = 0.0938-0.0541 0.0765 ( 2826 PWs) bands (ev): -5.3580 -5.3580 3.8350 3.8350 5.3615 5.3615 5.7896 5.7896 5.9490 5.9490 6.6781 6.6781 6.9253 6.9253 7.4036 7.4036 k = 0.1042-0.0601 0.0851 ( 2826 PWs) bands (ev): -5.3405 -5.3405 3.7330 3.7330 5.2520 5.2520 5.7447 5.7447 5.9102 5.9102 6.7649 6.7649 6.9396 6.9396 7.4308 7.4308 k = 0.1146-0.0662 0.0936 ( 2838 PWs) bands (ev): -5.3218 -5.3218 3.6280 3.6280 5.1511 5.1511 5.7014 5.7014 5.8696 5.8696 6.8559 6.8559 6.9552 6.9552 7.4595 7.4595 k = 0.1250-0.0722 0.1021 ( 2834 PWs) bands (ev): -5.3019 -5.3019 3.5217 3.5217 5.0586 5.0586 5.6602 5.6602 5.8272 5.8272 6.9501 6.9501 6.9721 6.9721 7.4900 7.4900 k = 0.1354-0.0782 0.1106 ( 2842 PWs) bands (ev): -5.2810 -5.2810 3.4153 3.4153 4.9741 4.9741 5.6212 5.6212 5.7835 5.7835 6.9904 6.9904 7.0466 7.0466 7.5226 7.5226 k = 0.1458-0.0842 0.1191 ( 2850 PWs) bands (ev): -5.2594 -5.2594 3.3103 3.3103 4.8971 4.8971 5.5848 5.5848 5.7386 5.7386 7.0099 7.0099 7.1443 7.1443 7.5574 7.5574 k = 0.1562-0.0902 0.1276 ( 2854 PWs) bands (ev): -5.2372 -5.2372 3.2079 3.2079 4.8270 4.8270 5.5509 5.5509 5.6929 5.6929 7.0305 7.0305 7.2426 7.2426 7.5946 7.5946 k = 0.1667-0.0962 0.1361 ( 2862 PWs) bands (ev): -5.2146 -5.2146 3.1091 3.1091 4.7633 4.7633 5.5196 5.5196 5.6468 5.6468 7.0523 7.0523 7.3406 7.3406 7.6344 7.6344 k = 0.1771-0.1022 0.1446 ( 2850 PWs) bands (ev): -5.1918 -5.1918 3.0148 3.0148 4.7056 4.7056 5.4906 5.4906 5.6008 5.6008 7.0751 7.0751 7.4373 7.4373 7.6771 7.6771 k = 0.1875-0.1083 0.1531 ( 2858 PWs) bands (ev): -5.1690 -5.1690 2.9258 2.9258 4.6533 4.6533 5.4636 5.4636 5.5556 5.5556 7.0990 7.0990 7.5315 7.5315 7.7232 7.7232 k = 0.1979-0.1143 0.1616 ( 2858 PWs) bands (ev): -5.1465 -5.1465 2.8429 2.8429 4.6061 4.6061 5.4375 5.4375 5.5125 5.5125 7.1237 7.1237 7.6215 7.6215 7.7740 7.7740 k = 0.2083-0.1203 0.1701 ( 2866 PWs) bands (ev): -5.1244 -5.1244 2.7665 2.7665 4.5637 4.5637 5.4098 5.4098 5.4743 5.4743 7.1493 7.1493 7.7048 7.7048 7.8311 7.8311 k = 0.2188-0.1263 0.1786 ( 2874 PWs) bands (ev): -5.1029 -5.1029 2.6972 2.6972 4.5256 4.5256 5.3771 5.3771 5.4444 5.4444 7.1756 7.1756 7.7793 7.7793 7.8962 7.8962 k = 0.2292-0.1323 0.1871 ( 2874 PWs) bands (ev): -5.0822 -5.0822 2.6353 2.6353 4.4918 4.4918 5.3386 5.3386 5.4238 5.4238 7.2026 7.2026 7.8451 7.8451 7.9683 7.9683 k = 0.2396-0.1383 0.1956 ( 2866 PWs) bands (ev): -5.0624 -5.0624 2.5810 2.5810 4.4618 4.4618 5.2969 5.2969 5.4101 5.4101 7.2301 7.2301 7.9052 7.9052 8.0440 8.0440 k = 0.2500-0.1443 0.2041 ( 2858 PWs) bands (ev): -5.0437 -5.0437 2.5346 2.5346 4.4356 4.4356 5.2542 5.2542 5.4011 5.4011 7.2580 7.2580 7.9624 7.9624 8.1196 8.1196 k = 0.2604-0.1504 0.2126 ( 2862 PWs) bands (ev): -5.0263 -5.0263 2.4961 2.4961 4.4128 4.4128 5.2115 5.2115 5.3959 5.3959 7.2864 7.2864 8.0183 8.0183 8.1930 8.1930 k = 0.2708-0.1564 0.2211 ( 2862 PWs) bands (ev): -5.0102 -5.0102 2.4655 2.4655 4.3934 4.3934 5.1695 5.1695 5.3939 5.3939 7.3149 7.3149 8.0737 8.0737 8.2629 8.2629 k = 0.2812-0.1624 0.2296 ( 2862 PWs) bands (ev): -4.9955 -4.9955 2.4427 2.4427 4.3771 4.3771 5.1284 5.1284 5.3947 5.3947 7.3435 7.3435 8.1286 8.1286 8.3286 8.3286 k = 0.2917-0.1684 0.2381 ( 2862 PWs) bands (ev): -4.9822 -4.9822 2.4275 2.4275 4.3637 4.3637 5.0885 5.0885 5.3982 5.3982 7.3721 7.3721 8.1831 8.1831 8.3896 8.3896 k = 0.3021-0.1744 0.2467 ( 2866 PWs) bands (ev): -4.9705 -4.9705 2.4198 2.4198 4.3531 4.3531 5.0498 5.0498 5.4041 5.4041 7.4006 7.4006 8.2367 8.2367 8.4462 8.4462 k = 0.3125-0.1804 0.2552 ( 2866 PWs) bands (ev): -4.9602 -4.9602 2.4190 2.4190 4.3452 4.3452 5.0127 5.0127 5.4121 5.4121 7.4288 7.4288 8.2887 8.2887 8.4984 8.4984 k = 0.3229-0.1864 0.2637 ( 2854 PWs) bands (ev): -4.9513 -4.9513 2.4249 2.4249 4.3396 4.3396 4.9771 4.9771 5.4222 5.4222 7.4566 7.4566 8.3385 8.3385 8.5470 8.5470 k = 0.3333-0.1925 0.2722 ( 2854 PWs) bands (ev): -4.9439 -4.9439 2.4369 2.4369 4.3364 4.3364 4.9432 4.9432 5.4340 5.4340 7.4838 7.4838 8.3849 8.3849 8.5928 8.5928 k = 0.3438-0.1985 0.2807 ( 2854 PWs) bands (ev): -4.9377 -4.9377 2.4544 2.4544 4.3353 4.3353 4.9111 4.9111 5.4474 5.4474 7.5102 7.5102 8.4268 8.4268 8.6370 8.6370 k = 0.3542-0.2045 0.2892 ( 2862 PWs) bands (ev): -4.9329 -4.9329 2.4768 2.4768 4.3361 4.3361 4.8807 4.8807 5.4620 5.4620 7.5359 7.5359 8.4630 8.4630 8.6807 8.6807 k = 0.3646-0.2105 0.2977 ( 2870 PWs) bands (ev): -4.9291 -4.9291 2.5032 2.5032 4.3386 4.3386 4.8522 4.8522 5.4776 5.4776 7.5605 7.5605 8.4929 8.4929 8.7246 8.7246 k = 0.3750-0.2165 0.3062 ( 2870 PWs) bands (ev): -4.9264 -4.9264 2.5330 2.5330 4.3427 4.3427 4.8256 4.8256 5.4940 5.4940 7.5841 7.5841 8.5162 8.5162 8.7692 8.7692 k = 0.3854-0.2225 0.3147 ( 2862 PWs) bands (ev): -4.9244 -4.9244 2.5652 2.5652 4.3481 4.3481 4.8010 4.8010 5.5107 5.5107 7.6063 7.6063 8.5335 8.5335 8.8139 8.8139 k = 0.3958-0.2285 0.3232 ( 2870 PWs) bands (ev): -4.9233 -4.9233 2.5989 2.5989 4.3545 4.3545 4.7784 4.7784 5.5276 5.5276 7.6271 7.6271 8.5455 8.5455 8.8345 8.8345 k = 0.4062-0.2345 0.3317 ( 2870 PWs) bands (ev): -4.9227 -4.9227 2.6333 2.6333 4.3618 4.3618 4.7579 4.7579 5.5442 5.5442 7.6464 7.6464 8.5532 8.5532 8.8124 8.8124 k = 0.4167-0.2406 0.3402 ( 2866 PWs) bands (ev): -4.9226 -4.9226 2.6673 2.6673 4.3696 4.3696 4.7394 4.7394 5.5603 5.5603 7.6640 7.6640 8.5574 8.5574 8.7900 8.7900 k = 0.4271-0.2466 0.3487 ( 2866 PWs) bands (ev): -4.9229 -4.9229 2.7000 2.7000 4.3776 4.3776 4.7231 4.7231 5.5754 5.5754 7.6798 7.6798 8.5590 8.5590 8.7682 8.7682 k = 0.4375-0.2526 0.3572 ( 2870 PWs) bands (ev): -4.9234 -4.9234 2.7305 2.7305 4.3856 4.3856 4.7089 4.7089 5.5894 5.5894 7.6937 7.6937 8.5588 8.5588 8.7476 8.7476 k = 0.4479-0.2586 0.3657 ( 2882 PWs) bands (ev): -4.9240 -4.9240 2.7580 2.7580 4.3931 4.3931 4.6968 4.6968 5.6018 5.6018 7.7056 7.7056 8.5575 8.5575 8.7290 8.7290 k = 0.4583-0.2646 0.3742 ( 2874 PWs) bands (ev): -4.9246 -4.9246 2.7817 2.7817 4.3998 4.3998 4.6869 4.6869 5.6124 5.6124 7.7155 7.7155 8.5555 8.5555 8.7130 8.7130 k = 0.4688-0.2706 0.3827 ( 2874 PWs) bands (ev): -4.9251 -4.9251 2.8008 2.8008 4.4054 4.4054 4.6792 4.6792 5.6209 5.6209 7.7232 7.7232 8.5534 8.5534 8.7000 8.7000 k = 0.4792-0.2766 0.3912 ( 2874 PWs) bands (ev): -4.9256 -4.9256 2.8149 2.8149 4.4097 4.4097 4.6737 4.6737 5.6272 5.6272 7.7288 7.7288 8.5516 8.5516 8.6904 8.6904 k = 0.4896-0.2827 0.3997 ( 2874 PWs) bands (ev): -4.9259 -4.9259 2.8235 2.8235 4.4123 4.4123 4.6704 4.6704 5.6310 5.6310 7.7321 7.7321 8.5504 8.5504 8.6845 8.6845 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -4.9260 -4.9260 2.8264 2.8264 4.4132 4.4132 4.6693 4.6693 5.6323 5.6323 7.7332 7.7332 8.5500 8.5500 8.6825 8.6825 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -4.9260 -4.9260 2.8264 2.8264 4.4132 4.4132 4.6693 4.6693 5.6323 5.6323 7.7332 7.7332 8.5500 8.5500 8.6825 8.6825 k = 0.5000-0.2766 0.4168 ( 2874 PWs) bands (ev): -4.9253 -4.9253 2.8256 2.8256 4.3963 4.3963 4.6802 4.6802 5.6290 5.6290 7.7427 7.7427 8.5495 8.5495 8.6818 8.6818 k = 0.5000-0.2646 0.4253 ( 2874 PWs) bands (ev): -4.9234 -4.9234 2.8234 2.8234 4.3538 4.3538 4.7041 4.7041 5.6211 5.6211 7.7699 7.7699 8.5479 8.5479 8.6797 8.6797 k = 0.5000-0.2526 0.4338 ( 2884 PWs) bands (ev): -4.9203 -4.9203 2.8196 2.8196 4.2980 4.2980 4.7258 4.7258 5.6139 5.6139 7.8114 7.8114 8.5450 8.5450 8.6763 8.6763 k = 0.5000-0.2406 0.4423 ( 2874 PWs) bands (ev): -4.9159 -4.9159 2.8142 2.8142 4.2363 4.2363 4.7344 4.7344 5.6148 5.6148 7.8628 7.8628 8.5403 8.5403 8.6719 8.6719 k = 0.5000-0.2285 0.4508 ( 2874 PWs) bands (ev): -4.9104 -4.9104 2.8072 2.8072 4.1725 4.1725 4.7238 4.7238 5.6302 5.6302 7.9194 7.9194 8.5333 8.5333 8.6667 8.6667 k = 0.5000-0.2165 0.4593 ( 2876 PWs) bands (ev): -4.9039 -4.9039 2.7984 2.7984 4.1085 4.1085 4.6924 4.6924 5.6636 5.6636 7.9771 7.9771 8.5233 8.5233 8.6611 8.6611 k = 0.5000-0.2045 0.4678 ( 2868 PWs) bands (ev): -4.8963 -4.8963 2.7878 2.7878 4.0457 4.0457 4.6426 4.6426 5.7145 5.7145 8.0331 8.0331 8.5096 8.5096 8.6555 8.6555 k = 0.5000-0.1925 0.4763 ( 2876 PWs) bands (ev): -4.8880 -4.8880 2.7753 2.7753 3.9851 3.9851 4.5791 4.5791 5.7805 5.7805 8.0857 8.0857 8.4916 8.4916 8.6503 8.6503 k = 0.5000-0.1804 0.4848 ( 2874 PWs) bands (ev): -4.8790 -4.8790 2.7608 2.7608 3.9274 3.9274 4.5068 4.5068 5.8581 5.8581 8.1344 8.1344 8.4687 8.4687 8.6457 8.6457 k = 0.5000-0.1684 0.4933 ( 2874 PWs) bands (ev): -4.8693 -4.8693 2.7443 2.7443 3.8732 3.8732 4.4298 4.4298 5.9447 5.9447 8.1791 8.1791 8.4406 8.4406 8.6419 8.6419 k = 0.5000-0.1564 0.5018 ( 2878 PWs) bands (ev): -4.8593 -4.8593 2.7258 2.7258 3.8231 3.8231 4.3513 4.3513 6.0379 6.0379 8.2204 8.2204 8.4070 8.4070 8.6387 8.6387 k = 0.5000-0.1443 0.5103 ( 2874 PWs) bands (ev): -4.8490 -4.8490 2.7055 2.7055 3.7776 3.7776 4.2735 4.2735 6.1361 6.1361 8.2587 8.2587 8.3680 8.3680 8.6360 8.6360 k = 0.5000-0.1323 0.5188 ( 2878 PWs) bands (ev): -4.8387 -4.8387 2.6835 2.6835 3.7371 3.7371 4.1981 4.1981 6.2380 6.2380 8.2940 8.2940 8.3241 8.3241 8.6339 8.6339 k = 0.5000-0.1203 0.5273 ( 2868 PWs) bands (ev): -4.8284 -4.8284 2.6602 2.6602 3.7020 3.7020 4.1262 4.1262 6.3426 6.3426 8.2721 8.2721 8.3300 8.3300 8.6320 8.6320 k = 0.5000-0.1083 0.5358 ( 2868 PWs) bands (ev): -4.8184 -4.8184 2.6361 2.6361 3.6724 3.6724 4.0586 4.0586 6.4490 6.4490 8.2166 8.2166 8.3624 8.3624 8.6304 8.6304 k = 0.5000-0.0962 0.5443 ( 2874 PWs) bands (ev): -4.8089 -4.8089 2.6118 2.6118 3.6484 3.6484 3.9957 3.9957 6.5565 6.5565 8.1556 8.1556 8.3939 8.3939 8.6288 8.6288 k = 0.5000-0.0842 0.5528 ( 2872 PWs) bands (ev): -4.8001 -4.8001 2.5879 2.5879 3.6301 3.6301 3.9377 3.9377 6.6642 6.6642 8.0896 8.0896 8.4244 8.4244 8.6272 8.6272 k = 0.5000-0.0722 0.5613 ( 2868 PWs) bands (ev): -4.7920 -4.7920 2.5653 2.5653 3.6173 3.6173 3.8849 3.8849 6.7715 6.7715 8.0189 8.0189 8.4538 8.4538 8.6254 8.6254 k = 0.5000-0.0601 0.5698 ( 2872 PWs) bands (ev): -4.7849 -4.7849 2.5447 2.5447 3.6098 3.6098 3.8374 3.8374 6.8773 6.8773 7.9445 7.9445 8.4820 8.4820 8.6232 8.6232 k = 0.5000-0.0481 0.5784 ( 2868 PWs) bands (ev): -4.7789 -4.7789 2.5267 2.5267 3.6073 3.6073 3.7952 3.7952 6.9802 6.9802 7.8674 7.8674 8.5087 8.5087 8.6203 8.6203 k = 0.5000-0.0361 0.5869 ( 2860 PWs) bands (ev): -4.7740 -4.7740 2.5121 2.5121 3.6092 3.6092 3.7589 3.7589 7.0779 7.0779 7.7899 7.7899 8.5334 8.5334 8.6162 8.6162 k = 0.5000-0.0241 0.5954 ( 2860 PWs) bands (ev): -4.7705 -4.7705 2.5012 2.5012 3.6146 3.6146 3.7290 3.7290 7.1659 7.1659 7.7164 7.7164 8.5556 8.5556 8.6103 8.6103 k = 0.5000-0.0120 0.6039 ( 2868 PWs) bands (ev): -4.7684 -4.7684 2.4945 2.4945 3.6212 3.6212 3.7078 3.7078 7.2337 7.2337 7.6573 7.6573 8.5745 8.5745 8.6021 8.6021 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -4.7677 -4.7677 2.4923 2.4923 3.6246 3.6246 3.6995 3.6995 7.2613 7.2613 7.6326 7.6326 8.5875 8.5875 8.5928 8.5928 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -4.7677 -4.7677 2.4923 2.4923 3.6246 3.6246 3.6995 3.6995 7.2613 7.2613 7.6326 7.6326 8.5875 8.5875 8.5928 8.5928 k = 0.4926 0.0127 0.6124 ( 2870 PWs) bands (ev): -4.7679 -4.7679 2.4921 2.4921 3.6167 3.6167 3.7093 3.7093 7.2460 7.2460 7.6434 7.6434 8.5840 8.5840 8.6009 8.6009 k = 0.4853 0.0255 0.6124 ( 2860 PWs) bands (ev): -4.7683 -4.7683 2.4914 2.4914 3.5992 3.5992 3.7325 3.7325 7.2032 7.2032 7.6726 7.6726 8.5870 8.5870 8.6131 8.6131 k = 0.4779 0.0382 0.6124 ( 2868 PWs) bands (ev): -4.7689 -4.7689 2.4904 2.4904 3.5790 3.5790 3.7620 3.7620 7.1408 7.1408 7.7132 7.7132 8.5953 8.5953 8.6318 8.6318 k = 0.4706 0.0509 0.6124 ( 2870 PWs) bands (ev): -4.7698 -4.7698 2.4891 2.4891 3.5584 3.5584 3.7952 3.7952 7.0660 7.0660 7.7592 7.7592 8.6044 8.6044 8.6613 8.6613 k = 0.4632 0.0637 0.6124 ( 2869 PWs) bands (ev): -4.7708 -4.7708 2.4876 2.4876 3.5385 3.5385 3.8308 3.8308 6.9837 6.9837 7.8070 7.8070 8.6123 8.6123 8.7020 8.7020 k = 0.4559 0.0764 0.6124 ( 2867 PWs) bands (ev): -4.7719 -4.7719 2.4859 2.4859 3.5197 3.5197 3.8682 3.8682 6.8975 6.8975 7.8545 7.8545 8.6196 8.6196 8.7514 8.7514 k = 0.4485 0.0891 0.6124 ( 2866 PWs) bands (ev): -4.7731 -4.7731 2.4841 2.4841 3.5021 3.5021 3.9068 3.9068 6.8101 6.8101 7.9004 7.9004 8.6264 8.6264 8.8053 8.8053 k = 0.4412 0.1019 0.6124 ( 2859 PWs) bands (ev): -4.7742 -4.7742 2.4822 2.4822 3.4859 3.4859 3.9459 3.9459 6.7236 6.7236 7.9438 7.9438 8.6329 8.6329 8.8549 8.8549 k = 0.4338 0.1146 0.6124 ( 2863 PWs) bands (ev): -4.7754 -4.7754 2.4802 2.4802 3.4711 3.4711 3.9848 3.9848 6.6399 6.6399 7.9841 7.9841 8.6392 8.6392 8.8895 8.8895 k = 0.4265 0.1274 0.6124 ( 2869 PWs) bands (ev): -4.7766 -4.7766 2.4784 2.4784 3.4580 3.4580 4.0228 4.0228 6.5608 6.5608 8.0206 8.0206 8.6453 8.6453 8.9096 8.9096 k = 0.4191 0.1401 0.6124 ( 2871 PWs) bands (ev): -4.7776 -4.7776 2.4766 2.4766 3.4465 3.4465 4.0589 4.0589 6.4878 6.4878 8.0531 8.0531 8.6510 8.6510 8.9221 8.9221 k = 0.4118 0.1528 0.6124 ( 2869 PWs) bands (ev): -4.7786 -4.7786 2.4750 2.4750 3.4367 3.4367 4.0922 4.0922 6.4225 6.4225 8.0811 8.0811 8.6562 8.6562 8.9306 8.9306 k = 0.4044 0.1656 0.6124 ( 2868 PWs) bands (ev): -4.7794 -4.7794 2.4736 2.4736 3.4286 3.4286 4.1215 4.1215 6.3664 6.3664 8.1043 8.1043 8.6607 8.6607 8.9367 8.9367 k = 0.3971 0.1783 0.6124 ( 2870 PWs) bands (ev): -4.7800 -4.7800 2.4725 2.4725 3.4223 3.4223 4.1457 4.1457 6.3210 6.3210 8.1226 8.1226 8.6645 8.6645 8.9412 8.9412 k = 0.3897 0.1910 0.6124 ( 2870 PWs) bands (ev): -4.7805 -4.7805 2.4716 2.4716 3.4178 3.4178 4.1639 4.1639 6.2875 6.2875 8.1357 8.1357 8.6673 8.6673 8.9442 8.9442 k = 0.3824 0.2038 0.6124 ( 2870 PWs) bands (ev): -4.7808 -4.7808 2.4711 2.4711 3.4151 3.4151 4.1752 4.1752 6.2670 6.2670 8.1436 8.1436 8.6690 8.6690 8.9459 8.9459 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.3676 0.2123 0.6004 ( 2878 PWs) bands (ev): -4.7686 -4.7686 2.4197 2.4197 3.3857 3.3857 4.1221 4.1221 6.3584 6.3584 8.0971 8.0971 8.6668 8.6668 8.9069 8.9069 k = 0.3603 0.2080 0.5884 ( 2874 PWs) bands (ev): -4.7568 -4.7568 2.3673 2.3673 3.3624 3.3624 4.0691 4.0691 6.4607 6.4607 8.0462 8.0462 8.6623 8.6623 8.8661 8.8661 k = 0.3529 0.2038 0.5764 ( 2878 PWs) bands (ev): -4.7457 -4.7457 2.3146 2.3146 3.3435 3.3435 4.0205 4.0205 6.5664 6.5664 7.9938 7.9938 8.6557 8.6557 8.8243 8.8243 k = 0.3456 0.1995 0.5643 ( 2878 PWs) bands (ev): -4.7355 -4.7355 2.2628 2.2628 3.3285 3.3285 3.9767 3.9767 6.6752 6.6752 7.9401 7.9401 8.6465 8.6465 8.7822 8.7822 k = 0.3382 0.1953 0.5523 ( 2882 PWs) bands (ev): -4.7263 -4.7263 2.2128 2.2128 3.3168 3.3168 3.9380 3.9380 6.7867 6.7867 7.8852 7.8852 8.6340 8.6340 8.7404 8.7404 k = 0.3309 0.1910 0.5403 ( 2880 PWs) bands (ev): -4.7182 -4.7182 2.1653 2.1653 3.3078 3.3078 3.9047 3.9047 6.9001 6.9001 7.8293 7.8293 8.6168 8.6168 8.7004 8.7004 k = 0.3235 0.1868 0.5283 ( 2878 PWs) bands (ev): -4.7116 -4.7116 2.1211 2.1211 3.3012 3.3012 3.8770 3.8770 7.0149 7.0149 7.7726 7.7726 8.5927 8.5927 8.6645 8.6645 k = 0.3162 0.1825 0.5163 ( 2878 PWs) bands (ev): -4.7064 -4.7064 2.0809 2.0809 3.2968 3.2968 3.8551 3.8551 7.1301 7.1301 7.7152 7.7152 8.5602 8.5602 8.6344 8.6344 k = 0.3088 0.1783 0.5043 ( 2882 PWs) bands (ev): -4.7030 -4.7030 2.0453 2.0453 3.2943 3.2943 3.8391 3.8391 7.2445 7.2445 7.6574 7.6574 8.5211 8.5211 8.6087 8.6087 k = 0.3015 0.1741 0.4923 ( 2874 PWs) bands (ev): -4.7013 -4.7013 2.0146 2.0146 3.2936 3.2936 3.8289 3.8289 7.3567 7.3567 7.5992 7.5992 8.4785 8.4785 8.5846 8.5846 k = 0.2941 0.1698 0.4803 ( 2874 PWs) bands (ev): -4.7016 -4.7016 1.9894 1.9894 3.2949 3.2949 3.8245 3.8245 7.4647 7.4647 7.5411 7.5411 8.4347 8.4347 8.5605 8.5605 k = 0.2868 0.1656 0.4683 ( 2876 PWs) bands (ev): -4.7038 -4.7038 1.9700 1.9700 3.2983 3.2983 3.8256 3.8256 7.4821 7.4821 7.5669 7.5669 8.3908 8.3908 8.5360 8.5360 k = 0.2794 0.1613 0.4563 ( 2876 PWs) bands (ev): -4.7082 -4.7082 1.9566 1.9566 3.3040 3.3040 3.8322 3.8322 7.4240 7.4240 7.6589 7.6589 8.3479 8.3479 8.5112 8.5112 k = 0.2721 0.1571 0.4443 ( 2872 PWs) bands (ev): -4.7146 -4.7146 1.9495 1.9495 3.3121 3.3121 3.8439 3.8439 7.3659 7.3659 7.7377 7.7377 8.3067 8.3067 8.4867 8.4867 k = 0.2647 0.1528 0.4323 ( 2872 PWs) bands (ev): -4.7232 -4.7232 1.9488 1.9488 3.3232 3.3232 3.8604 3.8604 7.3082 7.3082 7.7993 7.7993 8.2679 8.2679 8.4631 8.4631 k = 0.2574 0.1486 0.4203 ( 2870 PWs) bands (ev): -4.7340 -4.7340 1.9547 1.9547 3.3373 3.3373 3.8816 3.8816 7.2509 7.2509 7.8402 7.8402 8.2312 8.2312 8.4407 8.4407 k = 0.2500 0.1443 0.4082 ( 2878 PWs) bands (ev): -4.7469 -4.7469 1.9671 1.9671 3.3548 3.3548 3.9072 3.9072 7.1942 7.1942 7.8592 7.8592 8.1958 8.1958 8.4188 8.4188 k = 0.2426 0.1401 0.3962 ( 2874 PWs) bands (ev): -4.7618 -4.7618 1.9862 1.9862 3.3760 3.3760 3.9369 3.9369 7.1382 7.1382 7.8584 7.8584 8.1596 8.1596 8.3949 8.3949 k = 0.2353 0.1358 0.3842 ( 2862 PWs) bands (ev): -4.7788 -4.7788 2.0119 2.0119 3.4010 3.4010 3.9705 3.9705 7.0830 7.0830 7.8418 7.8418 8.1210 8.1210 8.3654 8.3654 k = 0.2279 0.1316 0.3722 ( 2860 PWs) bands (ev): -4.7976 -4.7976 2.0440 2.0440 3.4302 3.4302 4.0079 4.0079 7.0286 7.0286 7.8143 7.8143 8.0787 8.0787 8.3272 8.3272 k = 0.2206 0.1274 0.3602 ( 2864 PWs) bands (ev): -4.8182 -4.8182 2.0826 2.0826 3.4637 3.4637 4.0488 4.0488 6.9752 6.9752 7.7793 7.7793 8.0326 8.0326 8.2788 8.2788 k = 0.2132 0.1231 0.3482 ( 2868 PWs) bands (ev): -4.8405 -4.8405 2.1274 2.1274 3.5018 3.5018 4.0933 4.0933 6.9229 6.9229 7.7393 7.7393 7.9828 7.9828 8.2209 8.2209 k = 0.2059 0.1189 0.3362 ( 2868 PWs) bands (ev): -4.8642 -4.8642 2.1782 2.1782 3.5444 3.5444 4.1411 4.1411 6.8717 6.8717 7.6957 7.6957 7.9297 7.9297 8.1552 8.1552 k = 0.1985 0.1146 0.3242 ( 2872 PWs) bands (ev): -4.8892 -4.8892 2.2349 2.2349 3.5919 3.5919 4.1921 4.1921 6.8218 6.8218 7.6492 7.6492 7.8737 7.8737 8.0840 8.0840 k = 0.1912 0.1104 0.3122 ( 2868 PWs) bands (ev): -4.9154 -4.9154 2.2972 2.2972 3.6443 3.6443 4.2463 4.2463 6.7731 6.7731 7.5999 7.5999 7.8152 7.8152 8.0098 8.0098 k = 0.1838 0.1061 0.3002 ( 2856 PWs) bands (ev): -4.9425 -4.9425 2.3647 2.3647 3.7017 3.7017 4.3035 4.3035 6.7258 6.7258 7.5474 7.5474 7.7552 7.7552 7.9349 7.9349 k = 0.1765 0.1019 0.2882 ( 2856 PWs) bands (ev): -4.9704 -4.9704 2.4374 2.4374 3.7642 3.7642 4.3637 4.3637 6.6799 6.6799 7.4911 7.4911 7.6946 7.6946 7.8610 7.8610 k = 0.1691 0.0976 0.2762 ( 2848 PWs) bands (ev): -4.9988 -4.9988 2.5147 2.5147 3.8320 3.8320 4.4269 4.4269 6.6354 6.6354 7.4303 7.4303 7.6349 7.6349 7.7892 7.7892 k = 0.1618 0.0934 0.2642 ( 2848 PWs) bands (ev): -5.0276 -5.0276 2.5963 2.5963 3.9052 3.9052 4.4929 4.4929 6.5925 6.5925 7.3646 7.3646 7.5775 7.5775 7.7200 7.7200 k = 0.1544 0.0891 0.2522 ( 2850 PWs) bands (ev): -5.0566 -5.0566 2.6820 2.6820 3.9837 3.9837 4.5617 4.5617 6.5512 6.5512 7.2943 7.2943 7.5228 7.5228 7.6537 7.6537 k = 0.1471 0.0849 0.2401 ( 2850 PWs) bands (ev): -5.0856 -5.0856 2.7712 2.7712 4.0677 4.0677 4.6332 4.6332 6.5115 6.5115 7.2205 7.2205 7.4708 7.4708 7.5904 7.5904 k = 0.1397 0.0807 0.2281 ( 2850 PWs) bands (ev): -5.1144 -5.1144 2.8637 2.8637 4.1571 4.1571 4.7073 4.7073 6.4735 6.4735 7.1447 7.1447 7.4203 7.4203 7.5305 7.5305 k = 0.1324 0.0764 0.2161 ( 2854 PWs) bands (ev): -5.1429 -5.1429 2.9589 2.9589 4.2521 4.2521 4.7840 4.7840 6.4372 6.4372 7.0682 7.0682 7.3699 7.3699 7.4748 7.4748 k = 0.1250 0.0722 0.2041 ( 2850 PWs) bands (ev): -5.1708 -5.1708 3.0565 3.0565 4.3526 4.3526 4.8633 4.8633 6.4027 6.4027 6.9923 6.9923 7.3181 7.3181 7.4242 7.4242 k = 0.1176 0.0679 0.1921 ( 2852 PWs) bands (ev): -5.1979 -5.1979 3.1559 3.1559 4.4586 4.4586 4.9449 4.9449 6.3700 6.3700 6.9179 6.9179 7.2642 7.2642 7.3789 7.3789 k = 0.1103 0.0637 0.1801 ( 2848 PWs) bands (ev): -5.2243 -5.2243 3.2566 3.2566 4.5701 4.5701 5.0289 5.0289 6.3391 6.3391 6.8457 6.8457 7.2083 7.2083 7.3388 7.3388 k = 0.1029 0.0594 0.1681 ( 2842 PWs) bands (ev): -5.2496 -5.2496 3.3582 3.3582 4.6868 4.6868 5.1150 5.1150 6.3101 6.3101 6.7762 6.7762 7.1511 7.1511 7.3030 7.3030 k = 0.0956 0.0552 0.1561 ( 2838 PWs) bands (ev): -5.2737 -5.2737 3.4599 3.4599 4.8087 4.8087 5.2032 5.2032 6.2830 6.2830 6.7101 6.7101 7.0934 7.0934 7.2707 7.2707 k = 0.0882 0.0509 0.1441 ( 2836 PWs) bands (ev): -5.2966 -5.2966 3.5613 3.5613 4.9354 4.9354 5.2933 5.2933 6.2579 6.2579 6.6475 6.6475 7.0361 7.0361 7.2413 7.2413 k = 0.0809 0.0467 0.1321 ( 2836 PWs) bands (ev): -5.3181 -5.3181 3.6616 3.6616 5.0665 5.0665 5.3851 5.3851 6.2348 6.2348 6.5890 6.5890 6.9800 6.9800 7.2144 7.2144 k = 0.0735 0.0425 0.1201 ( 2828 PWs) bands (ev): -5.3381 -5.3381 3.7599 3.7599 5.2015 5.2015 5.4781 5.4781 6.2138 6.2138 6.5349 6.5349 6.9261 6.9261 7.1895 7.1895 k = 0.0662 0.0382 0.1081 ( 2828 PWs) bands (ev): -5.3565 -5.3565 3.8555 3.8555 5.3394 5.3394 5.5720 5.5720 6.1950 6.1950 6.4859 6.4859 6.8753 6.8753 7.1663 7.1663 k = 0.0588 0.0340 0.0961 ( 2824 PWs) bands (ev): -5.3732 -5.3732 3.9472 3.9472 5.4787 5.4787 5.6661 5.6661 6.1784 6.1784 6.4431 6.4431 6.8290 6.8290 7.1444 7.1444 k = 0.0515 0.0297 0.0841 ( 2819 PWs) bands (ev): -5.3881 -5.3881 4.0339 4.0339 5.6168 5.6168 5.7595 5.7595 6.1645 6.1645 6.4083 6.4083 6.7887 6.7887 7.1233 7.1233 k = 0.0441 0.0255 0.0720 ( 2827 PWs) bands (ev): -5.4012 -5.4012 4.1142 4.1142 5.7489 5.7489 5.8505 5.8505 6.1535 6.1535 6.3858 6.3858 6.7566 6.7566 7.1022 7.1022 k = 0.0368 0.0212 0.0600 ( 2827 PWs) bands (ev): -5.4123 -5.4123 4.1866 4.1866 5.8663 5.8663 5.9355 5.9355 6.1466 6.1466 6.3838 6.3838 6.7352 6.7352 7.0800 7.0800 k = 0.0294 0.0170 0.0480 ( 2835 PWs) bands (ev): -5.4216 -5.4216 4.2494 4.2494 5.9587 5.9587 6.0051 6.0051 6.1459 6.1459 6.4162 6.4162 6.7278 6.7278 7.0546 7.0546 k = 0.0221 0.0127 0.0360 ( 2835 PWs) bands (ev): -5.4288 -5.4288 4.3007 4.3007 6.0204 6.0204 6.0466 6.0466 6.1549 6.1549 6.4931 6.4931 6.7377 6.7377 7.0234 7.0234 k = 0.0147 0.0085 0.0240 ( 2843 PWs) bands (ev): -5.4340 -5.4340 4.3389 4.3389 6.0526 6.0526 6.0630 6.0630 6.1727 6.1727 6.6054 6.6054 6.7669 6.7669 6.9830 6.9830 k = 0.0074 0.0042 0.0120 ( 2855 PWs) bands (ev): -5.4371 -5.4371 4.3625 4.3625 6.0652 6.0652 6.0675 6.0675 6.1895 6.1895 6.7357 6.7357 6.8136 6.8136 6.9318 6.9318 k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -5.4381 -5.4381 4.3705 4.3705 6.0683 6.0683 6.0683 6.0683 6.1961 6.1961 6.8641 6.8641 6.8641 6.8641 6.8802 6.8802 k = 0.0000 0.0000 0.0000 ( 2837 PWs) bands (ev): -5.4381 -5.4381 4.3705 4.3705 6.0683 6.0683 6.0683 6.0683 6.1961 6.1961 6.8641 6.8641 6.8641 6.8641 6.8802 6.8802 k = 0.0119 0.0069 0.0049 ( 2858 PWs) bands (ev): -5.4371 -5.4371 4.3627 4.3627 6.0661 6.0661 6.0667 6.0667 6.1897 6.1897 6.7458 6.7458 6.7980 6.7980 6.9415 6.9415 k = 0.0238 0.0137 0.0097 ( 2840 PWs) bands (ev): -5.4340 -5.4340 4.3395 4.3395 6.0570 6.0570 6.0584 6.0584 6.1739 6.1739 6.6288 6.6288 6.7267 6.7267 7.0046 7.0046 k = 0.0357 0.0206 0.0146 ( 2834 PWs) bands (ev): -5.4289 -5.4289 4.3020 4.3020 6.0230 6.0230 6.0419 6.0419 6.1619 6.1619 6.5248 6.5248 6.6668 6.6668 7.0665 7.0665 k = 0.0476 0.0275 0.0194 ( 2822 PWs) bands (ev): -5.4218 -5.4218 4.2516 4.2516 5.9529 5.9529 6.0105 6.0105 6.1646 6.1646 6.4406 6.4406 6.6240 6.6240 7.1321 7.1321 k = 0.0595 0.0344 0.0243 ( 2822 PWs) bands (ev): -5.4127 -5.4127 4.1901 4.1901 5.8542 5.8542 5.9582 5.9582 6.1783 6.1783 6.3826 6.3826 6.5979 6.5979 7.2048 7.2048 k = 0.0714 0.0412 0.0292 ( 2822 PWs) bands (ev): -5.4017 -5.4017 4.1192 4.1192 5.7376 5.7376 5.8844 5.8844 6.1982 6.1982 6.3515 6.3515 6.5847 6.5847 7.2863 7.2863 k = 0.0833 0.0481 0.0340 ( 2821 PWs) bands (ev): -5.3887 -5.3887 4.0406 4.0406 5.6106 5.6106 5.7948 5.7948 6.2221 6.2221 6.3419 6.3419 6.5807 6.5807 7.3769 7.3769 k = 0.0952 0.0550 0.0389 ( 2827 PWs) bands (ev): -5.3739 -5.3739 3.9556 3.9556 5.4781 5.4781 5.6963 5.6963 6.2487 6.2487 6.3469 6.3469 6.5830 6.5830 7.4763 7.4763 k = 0.1071 0.0619 0.0437 ( 2830 PWs) bands (ev): -5.3572 -5.3572 3.8655 3.8655 5.3435 5.3435 5.5938 5.5938 6.2778 6.2778 6.3619 6.3619 6.5899 6.5899 7.5838 7.5838 k = 0.1190 0.0687 0.0486 ( 2830 PWs) bands (ev): -5.3388 -5.3388 3.7713 3.7713 5.2087 5.2087 5.4901 5.4901 6.3089 6.3089 6.3840 6.3840 6.6005 6.6005 7.6986 7.6986 k = 0.1310 0.0756 0.0535 ( 2830 PWs) bands (ev): -5.3187 -5.3187 3.6740 3.6740 5.0753 5.0753 5.3868 5.3868 6.3419 6.3419 6.4116 6.4116 6.6145 6.6145 7.8197 7.8197 k = 0.1429 0.0825 0.0583 ( 2836 PWs) bands (ev): -5.2970 -5.2970 3.5742 3.5742 4.9441 4.9441 5.2848 5.2848 6.3766 6.3766 6.4438 6.4438 6.6316 6.6316 7.9463 7.9463 k = 0.1548 0.0894 0.0632 ( 2836 PWs) bands (ev): -5.2737 -5.2737 3.4726 3.4726 4.8159 4.8159 5.1847 5.1847 6.4129 6.4129 6.4801 6.4801 6.6519 6.6519 8.0775 8.0775 k = 0.1667 0.0962 0.0680 ( 2836 PWs) bands (ev): -5.2490 -5.2490 3.3696 3.3696 4.6913 4.6913 5.0870 5.0870 6.4507 6.4507 6.5199 6.5199 6.6756 6.6756 8.2127 8.2127 k = 0.1786 0.1031 0.0729 ( 2848 PWs) bands (ev): -5.2230 -5.2230 3.2658 3.2658 4.5706 4.5706 4.9919 4.9919 6.4896 6.4896 6.5630 6.5630 6.7029 6.7029 8.3511 8.3511 k = 0.1905 0.1100 0.0778 ( 2860 PWs) bands (ev): -5.1958 -5.1958 3.1616 3.1616 4.4541 4.4541 4.8996 4.8996 6.5297 6.5297 6.6092 6.6092 6.7339 6.7339 8.4920 8.4920 k = 0.2024 0.1168 0.0826 ( 2866 PWs) bands (ev): -5.1674 -5.1674 3.0573 3.0573 4.3420 4.3420 4.8103 4.8103 6.5708 6.5708 6.6581 6.6581 6.7688 6.7688 8.6349 8.6349 k = 0.2143 0.1237 0.0875 ( 2866 PWs) bands (ev): -5.1380 -5.1380 2.9534 2.9534 4.2345 4.2345 4.7239 4.7239 6.6128 6.6128 6.7097 6.7097 6.8077 6.8077 8.7790 8.7790 k = 0.2262 0.1306 0.0923 ( 2866 PWs) bands (ev): -5.1077 -5.1077 2.8501 2.8501 4.1317 4.1317 4.6408 4.6408 6.6559 6.6559 6.7636 6.7636 6.8504 6.8504 8.9237 8.9237 k = 0.2381 0.1375 0.0972 ( 2866 PWs) bands (ev): -5.0767 -5.0767 2.7479 2.7479 4.0337 4.0337 4.5608 4.5608 6.7002 6.7002 6.8198 6.8198 6.8969 6.8969 9.0682 9.0682 k = 0.2500 0.1443 0.1021 ( 2872 PWs) bands (ev): -5.0451 -5.0451 2.6471 2.6471 3.9405 3.9405 4.4841 4.4841 6.7460 6.7460 6.8780 6.8780 6.9468 6.9468 9.2115 9.2115 k = 0.2619 0.1512 0.1069 ( 2872 PWs) bands (ev): -5.0131 -5.0131 2.5479 2.5479 3.8520 3.8520 4.4107 4.4107 6.7935 6.7935 6.9380 6.9380 6.9997 6.9997 9.3525 9.3525 k = 0.2738 0.1581 0.1118 ( 2872 PWs) bands (ev): -4.9808 -4.9808 2.4509 2.4509 3.7683 3.7683 4.3407 4.3407 6.8430 6.8430 6.9994 6.9994 7.0553 7.0553 9.4893 9.4893 k = 0.2857 0.1650 0.1166 ( 2872 PWs) bands (ev): -4.9485 -4.9485 2.3562 2.3562 3.6892 3.6892 4.2741 4.2741 6.8948 6.8948 7.0622 7.0622 7.1131 7.1131 9.6195 9.6195 k = 0.2976 0.1718 0.1215 ( 2866 PWs) bands (ev): -4.9162 -4.9162 2.2643 2.2643 3.6149 3.6149 4.2110 4.2110 6.9491 6.9491 7.1259 7.1259 7.1729 7.1729 9.7389 9.7389 k = 0.3095 0.1787 0.1264 ( 2872 PWs) bands (ev): -4.8843 -4.8843 2.1755 2.1755 3.5451 3.5451 4.1513 4.1513 7.0060 7.0060 7.1903 7.1903 7.2341 7.2341 9.8407 9.8407 k = 0.3214 0.1856 0.1312 ( 2881 PWs) bands (ev): -4.8528 -4.8528 2.0901 2.0901 3.4799 3.4799 4.0951 4.0951 7.0656 7.0656 7.2550 7.2550 7.2966 7.2966 9.9145 9.9145 k = 0.3333 0.1925 0.1361 ( 2872 PWs) bands (ev): -4.8221 -4.8221 2.0084 2.0084 3.4192 3.4192 4.0424 4.0424 7.1277 7.1277 7.3195 7.3195 7.3599 7.3599 9.9479 9.9479 k = 0.3452 0.1993 0.1409 ( 2884 PWs) bands (ev): -4.7922 -4.7922 1.9307 1.9307 3.3629 3.3629 3.9933 3.9933 7.1924 7.1924 7.3836 7.3836 7.4238 7.4238 9.9350 9.9350 k = 0.3571 0.2062 0.1458 ( 2869 PWs) bands (ev): -4.7634 -4.7634 1.8573 1.8573 3.3110 3.3110 3.9477 3.9477 7.2593 7.2593 7.4465 7.4465 7.4882 7.4882 9.8819 9.8819 k = 0.3690 0.2131 0.1507 ( 2869 PWs) bands (ev): -4.7360 -4.7360 1.7886 1.7886 3.2635 3.2635 3.9057 3.9057 7.3280 7.3280 7.5080 7.5080 7.5530 7.5530 9.8004 9.8004 k = 0.3810 0.2199 0.1555 ( 2875 PWs) bands (ev): -4.7101 -4.7101 1.7248 1.7248 3.2202 3.2202 3.8674 3.8674 7.3976 7.3976 7.5673 7.5673 7.6185 7.6185 9.7008 9.7008 k = 0.3929 0.2268 0.1604 ( 2869 PWs) bands (ev): -4.6858 -4.6858 1.6662 1.6662 3.1811 3.1811 3.8326 3.8326 7.4670 7.4670 7.6239 7.6239 7.6852 7.6852 9.5902 9.5902 k = 0.4048 0.2337 0.1652 ( 2869 PWs) bands (ev): -4.6636 -4.6636 1.6130 1.6130 3.1463 3.1463 3.8015 3.8015 7.5345 7.5345 7.6771 7.6771 7.7542 7.7542 9.4729 9.4729 k = 0.4167 0.2406 0.1701 ( 2869 PWs) bands (ev): -4.6434 -4.6434 1.5654 1.5654 3.1156 3.1156 3.7740 3.7740 7.5980 7.5980 7.7263 7.7263 7.8267 7.8267 9.3519 9.3519 k = 0.4286 0.2474 0.1750 ( 2863 PWs) bands (ev): -4.6255 -4.6255 1.5238 1.5238 3.0891 3.0891 3.7501 3.7501 7.6555 7.6555 7.7707 7.7707 7.9042 7.9042 9.2293 9.2293 k = 0.4405 0.2543 0.1798 ( 2872 PWs) bands (ev): -4.6101 -4.6101 1.4882 1.4882 3.0667 3.0667 3.7299 3.7299 7.7051 7.7051 7.8098 7.8098 7.9874 7.9874 9.1065 9.1065 k = 0.4524 0.2612 0.1847 ( 2872 PWs) bands (ev): -4.5973 -4.5973 1.4588 1.4588 3.0484 3.0484 3.7134 3.7134 7.7460 7.7460 7.8428 7.8428 8.0764 8.0764 8.9848 8.9848 k = 0.4643 0.2681 0.1895 ( 2872 PWs) bands (ev): -4.5872 -4.5872 1.4358 1.4358 3.0342 3.0342 3.7005 3.7005 7.7779 7.7779 7.8691 7.8691 8.1701 8.1701 8.8657 8.8657 k = 0.4762 0.2749 0.1944 ( 2884 PWs) bands (ev): -4.5800 -4.5800 1.4193 1.4193 3.0240 3.0240 3.6913 3.6913 7.8007 7.8007 7.8883 7.8883 8.2664 8.2664 8.7512 8.7512 k = 0.4881 0.2818 0.1993 ( 2884 PWs) bands (ev): -4.5756 -4.5756 1.4093 1.4093 3.0179 3.0179 3.6858 3.6858 7.8144 7.8144 7.9000 7.9000 8.3586 8.3586 8.6482 8.6482 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -4.5741 -4.5741 1.4060 1.4060 3.0159 3.0159 3.6839 3.6839 7.8189 7.8189 7.9039 7.9039 8.4106 8.4106 8.5926 8.5926 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -4.5741 -4.5741 1.4060 1.4060 3.0159 3.0159 3.6839 3.6839 7.8189 7.8189 7.9039 7.9039 8.4106 8.4106 8.5926 8.5926 k = 0.5042 0.2766 0.2109 ( 2884 PWs) bands (ev): -4.5745 -4.5745 1.4079 1.4079 3.0167 3.0167 3.6846 3.6846 7.8149 7.8149 7.9002 7.9002 8.4079 8.4079 8.6037 8.6037 k = 0.5083 0.2646 0.2177 ( 2883 PWs) bands (ev): -4.5757 -4.5757 1.4135 1.4135 3.0191 3.0191 3.6864 3.6864 7.8016 7.8016 7.8915 7.8915 8.4005 8.4005 8.6350 8.6350 k = 0.5125 0.2526 0.2245 ( 2881 PWs) bands (ev): -4.5778 -4.5778 1.4229 1.4229 3.0231 3.0231 3.6894 3.6894 7.7773 7.7773 7.8824 7.8824 8.3894 8.3894 8.6826 8.6826 k = 0.5167 0.2406 0.2313 ( 2872 PWs) bands (ev): -4.5806 -4.5806 1.4359 1.4359 3.0286 3.0286 3.6936 3.6936 7.7430 7.7430 7.8755 7.8755 8.3754 8.3754 8.7422 8.7422 k = 0.5208 0.2285 0.2381 ( 2874 PWs) bands (ev): -4.5842 -4.5842 1.4526 1.4526 3.0356 3.0356 3.6989 3.6989 7.7014 7.7014 7.8709 7.8709 8.3589 8.3589 8.8103 8.8103 k = 0.5250 0.2165 0.2449 ( 2874 PWs) bands (ev): -4.5886 -4.5886 1.4727 1.4727 3.0441 3.0441 3.7053 3.7053 7.6556 7.6556 7.8676 7.8676 8.3405 8.3405 8.8843 8.8843 k = 0.5292 0.2045 0.2518 ( 2868 PWs) bands (ev): -4.5936 -4.5936 1.4964 1.4964 3.0539 3.0539 3.7128 3.7128 7.6074 7.6074 7.8652 7.8652 8.3206 8.3206 8.9620 8.9620 k = 0.5333 0.1925 0.2586 ( 2871 PWs) bands (ev): -4.5993 -4.5993 1.5233 1.5233 3.0650 3.0650 3.7214 3.7214 7.5579 7.5579 7.8636 7.8636 8.2999 8.2999 9.0413 9.0413 k = 0.5375 0.1804 0.2654 ( 2871 PWs) bands (ev): -4.6056 -4.6056 1.5534 1.5534 3.0773 3.0773 3.7309 3.7309 7.5076 7.5076 7.8625 7.8625 8.2793 8.2793 9.1203 9.1203 k = 0.5417 0.1684 0.2722 ( 2880 PWs) bands (ev): -4.6125 -4.6125 1.5866 1.5866 3.0907 3.0907 3.7414 3.7414 7.4568 7.4568 7.8621 7.8621 8.2596 8.2596 9.1972 9.1972 k = 0.5458 0.1564 0.2790 ( 2875 PWs) bands (ev): -4.6199 -4.6199 1.6226 1.6226 3.1050 3.1050 3.7528 3.7528 7.4053 7.4053 7.8625 7.8625 8.2417 8.2417 9.2696 9.2696 k = 0.5500 0.1443 0.2858 ( 2877 PWs) bands (ev): -4.6277 -4.6277 1.6613 1.6613 3.1202 3.1202 3.7651 3.7651 7.3529 7.3529 7.8638 7.8638 8.2266 8.2266 9.3353 9.3353 k = 0.5542 0.1323 0.2926 ( 2879 PWs) bands (ev): -4.6358 -4.6358 1.7025 1.7025 3.1361 3.1361 3.7784 3.7784 7.2993 7.2993 7.8662 7.8662 8.2150 8.2150 9.3916 9.3916 k = 0.5583 0.1203 0.2994 ( 2881 PWs) bands (ev): -4.6443 -4.6443 1.7459 1.7459 3.1525 3.1525 3.7926 3.7926 7.2444 7.2444 7.8698 7.8698 8.2078 8.2078 9.4357 9.4357 k = 0.5625 0.1083 0.3062 ( 2875 PWs) bands (ev): -4.6530 -4.6530 1.7912 1.7912 3.1693 3.1693 3.8078 3.8078 7.1879 7.1879 7.8748 7.8748 8.2055 8.2055 9.4651 9.4651 k = 0.5667 0.0962 0.3130 ( 2881 PWs) bands (ev): -4.6620 -4.6620 1.8383 1.8383 3.1864 3.1864 3.8240 3.8240 7.1296 7.1296 7.8814 7.8814 8.2086 8.2086 9.4781 9.4781 k = 0.5708 0.0842 0.3198 ( 2881 PWs) bands (ev): -4.6711 -4.6711 1.8867 1.8867 3.2036 3.2036 3.8413 3.8413 7.0697 7.0697 7.8897 7.8897 8.2174 8.2174 9.4744 9.4744 k = 0.5750 0.0722 0.3266 ( 2873 PWs) bands (ev): -4.6802 -4.6802 1.9362 1.9362 3.2208 3.2208 3.8597 3.8597 7.0081 7.0081 7.8997 7.8997 8.2321 8.2321 9.4549 9.4549 k = 0.5792 0.0601 0.3334 ( 2873 PWs) bands (ev): -4.6894 -4.6894 1.9865 1.9865 3.2379 3.2379 3.8793 3.8793 6.9452 6.9452 7.9115 7.9115 8.2528 8.2528 9.4218 9.4218 k = 0.5833 0.0481 0.3402 ( 2877 PWs) bands (ev): -4.6985 -4.6985 2.0372 2.0372 3.2547 3.2547 3.9001 3.9001 6.8812 6.8812 7.9251 7.9251 8.2794 8.2794 9.3778 9.3778 k = 0.5875 0.0361 0.3470 ( 2872 PWs) bands (ev): -4.7076 -4.7076 2.0878 2.0878 3.2713 3.2713 3.9222 3.9222 6.8164 6.8164 7.9404 7.9404 8.3115 8.3115 9.3260 9.3260 k = 0.5917 0.0241 0.3538 ( 2872 PWs) bands (ev): -4.7165 -4.7165 2.1381 2.1381 3.2875 3.2875 3.9457 3.9457 6.7513 6.7513 7.9575 7.9575 8.3488 8.3488 9.2690 9.2690 k = 0.5958 0.0120 0.3606 ( 2872 PWs) bands (ev): -4.7254 -4.7254 2.1875 2.1875 3.3034 3.3034 3.9705 3.9705 6.6861 6.6861 7.9762 7.9762 8.3908 8.3908 9.2093 9.2093 k = 0.6000-0.0000 0.3674 ( 2878 PWs) bands (ev): -4.7340 -4.7340 2.2356 2.2356 3.3190 3.3190 3.9967 3.9967 6.6214 6.6214 7.9966 7.9966 8.4367 8.4367 9.1493 9.1493 k = 0.6042-0.0120 0.3742 ( 2876 PWs) bands (ev): -4.7424 -4.7424 2.2819 2.2819 3.3343 3.3343 4.0242 4.0242 6.5574 6.5574 8.0185 8.0185 8.4854 8.4854 9.0910 9.0910 k = 0.6083-0.0241 0.3810 ( 2876 PWs) bands (ev): -4.7506 -4.7506 2.3260 2.3260 3.3496 3.3496 4.0530 4.0530 6.4946 6.4946 8.0419 8.0419 8.5355 8.5355 9.0367 9.0367 k = 0.6125-0.0361 0.3878 ( 2882 PWs) bands (ev): -4.7586 -4.7586 2.3674 2.3674 3.3650 3.3650 4.0830 4.0830 6.4332 6.4332 8.0666 8.0666 8.5844 8.5844 8.9894 8.9894 k = 0.6167-0.0481 0.3946 ( 2874 PWs) bands (ev): -4.7663 -4.7663 2.4057 2.4057 3.3807 3.3807 4.1141 4.1141 6.3735 6.3735 8.0924 8.0924 8.6278 8.6278 8.9540 8.9540 k = 0.6208-0.0601 0.4014 ( 2874 PWs) bands (ev): -4.7737 -4.7737 2.4403 2.4403 3.3970 3.3970 4.1462 4.1462 6.3157 6.3157 8.1191 8.1191 8.6584 8.6584 8.9375 8.9375 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.6176-0.0679 0.4203 ( 2870 PWs) bands (ev): -4.7808 -4.7808 2.4711 2.4711 3.4151 3.4151 4.1752 4.1752 6.2670 6.2670 8.1436 8.1436 8.6690 8.6690 8.9459 8.9459 k = 0.6103-0.0637 0.4323 ( 2870 PWs) bands (ev): -4.7805 -4.7805 2.4716 2.4716 3.4178 3.4178 4.1639 4.1639 6.2875 6.2875 8.1357 8.1357 8.6673 8.6673 8.9442 8.9442 k = 0.6029-0.0594 0.4443 ( 2870 PWs) bands (ev): -4.7800 -4.7800 2.4725 2.4725 3.4223 3.4223 4.1457 4.1457 6.3210 6.3210 8.1226 8.1226 8.6645 8.6645 8.9412 8.9412 k = 0.5956-0.0552 0.4563 ( 2868 PWs) bands (ev): -4.7794 -4.7794 2.4736 2.4736 3.4286 3.4286 4.1215 4.1215 6.3664 6.3664 8.1043 8.1043 8.6607 8.6607 8.9367 8.9367 k = 0.5882-0.0509 0.4683 ( 2869 PWs) bands (ev): -4.7786 -4.7786 2.4750 2.4750 3.4367 3.4367 4.0922 4.0922 6.4225 6.4225 8.0811 8.0811 8.6562 8.6562 8.9306 8.9306 k = 0.5809-0.0467 0.4803 ( 2871 PWs) bands (ev): -4.7776 -4.7776 2.4766 2.4766 3.4465 3.4465 4.0589 4.0589 6.4878 6.4878 8.0531 8.0531 8.6510 8.6510 8.9221 8.9221 k = 0.5735-0.0425 0.4923 ( 2869 PWs) bands (ev): -4.7766 -4.7766 2.4784 2.4784 3.4580 3.4580 4.0228 4.0228 6.5608 6.5608 8.0206 8.0206 8.6453 8.6453 8.9096 8.9096 k = 0.5662-0.0382 0.5043 ( 2863 PWs) bands (ev): -4.7754 -4.7754 2.4802 2.4802 3.4711 3.4711 3.9848 3.9848 6.6399 6.6399 7.9841 7.9841 8.6392 8.6392 8.8895 8.8895 k = 0.5588-0.0340 0.5163 ( 2859 PWs) bands (ev): -4.7742 -4.7742 2.4822 2.4822 3.4859 3.4859 3.9459 3.9459 6.7236 6.7236 7.9438 7.9438 8.6329 8.6329 8.8549 8.8549 k = 0.5515-0.0297 0.5283 ( 2866 PWs) bands (ev): -4.7731 -4.7731 2.4841 2.4841 3.5021 3.5021 3.9068 3.9068 6.8101 6.8101 7.9004 7.9004 8.6264 8.6264 8.8053 8.8053 k = 0.5441-0.0255 0.5403 ( 2867 PWs) bands (ev): -4.7719 -4.7719 2.4859 2.4859 3.5197 3.5197 3.8682 3.8682 6.8975 6.8975 7.8545 7.8545 8.6196 8.6196 8.7514 8.7514 k = 0.5368-0.0212 0.5523 ( 2869 PWs) bands (ev): -4.7708 -4.7708 2.4876 2.4876 3.5385 3.5385 3.8308 3.8308 6.9837 6.9837 7.8070 7.8070 8.6123 8.6123 8.7020 8.7020 k = 0.5294-0.0170 0.5643 ( 2870 PWs) bands (ev): -4.7698 -4.7698 2.4891 2.4891 3.5584 3.5584 3.7952 3.7952 7.0660 7.0660 7.7592 7.7592 8.6044 8.6044 8.6613 8.6613 k = 0.5221-0.0127 0.5764 ( 2868 PWs) bands (ev): -4.7689 -4.7689 2.4904 2.4904 3.5790 3.5790 3.7620 3.7620 7.1408 7.1408 7.7132 7.7132 8.5953 8.5953 8.6318 8.6318 k = 0.5147-0.0085 0.5884 ( 2860 PWs) bands (ev): -4.7683 -4.7683 2.4914 2.4914 3.5992 3.5992 3.7325 3.7325 7.2032 7.2032 7.6726 7.6726 8.5870 8.5870 8.6131 8.6131 k = 0.5074-0.0042 0.6004 ( 2870 PWs) bands (ev): -4.7679 -4.7679 2.4921 2.4921 3.6167 3.6167 3.7093 3.7093 7.2460 7.2460 7.6434 7.6434 8.5840 8.5840 8.6009 8.6009 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -4.7677 -4.7677 2.4923 2.4923 3.6246 3.6246 3.6995 3.6995 7.2613 7.2613 7.6326 7.6326 8.5875 8.5875 8.5928 8.5928 k = 0.5000-0.0000 0.6124 ( 2872 PWs) bands (ev): -4.7677 -4.7677 2.4923 2.4923 3.6246 3.6246 3.6995 3.6995 7.2613 7.2613 7.6326 7.6326 8.5875 8.5875 8.5928 8.5928 k = 0.5000 0.0085 0.6004 ( 2870 PWs) bands (ev): -4.7673 -4.7673 2.4896 2.4896 3.6129 3.6129 3.7103 3.7103 7.2599 7.2599 7.6278 7.6278 8.5878 8.5878 8.6041 8.6041 k = 0.5000 0.0170 0.5884 ( 2864 PWs) bands (ev): -4.7661 -4.7661 2.4814 2.4814 3.5879 3.5879 3.7325 3.7325 7.2560 7.2560 7.6143 7.6143 8.5870 8.5870 8.6388 8.6388 k = 0.5000 0.0255 0.5764 ( 2864 PWs) bands (ev): -4.7641 -4.7641 2.4680 2.4680 3.5590 3.5590 3.7568 3.7568 7.2501 7.2501 7.5943 7.5943 8.5846 8.5846 8.6939 8.6939 k = 0.5000 0.0340 0.5643 ( 2868 PWs) bands (ev): -4.7614 -4.7614 2.4493 2.4493 3.5290 3.5290 3.7801 3.7801 7.2431 7.2431 7.5703 7.5703 8.5803 8.5803 8.7662 8.7662 k = 0.5000 0.0425 0.5523 ( 2866 PWs) bands (ev): -4.7579 -4.7579 2.4257 2.4257 3.4992 3.4992 3.8012 3.8012 7.2358 7.2358 7.5448 7.5448 8.5735 8.5735 8.8523 8.8523 k = 0.5000 0.0509 0.5403 ( 2870 PWs) bands (ev): -4.7537 -4.7537 2.3973 2.3973 3.4701 3.4701 3.8196 3.8196 7.2293 7.2293 7.5198 7.5198 8.5639 8.5639 8.9484 8.9484 k = 0.5000 0.0594 0.5283 ( 2876 PWs) bands (ev): -4.7489 -4.7489 2.3646 2.3646 3.4419 3.4419 3.8349 3.8349 7.2245 7.2245 7.4967 7.4967 8.5517 8.5517 9.0148 9.0148 k = 0.5000 0.0679 0.5163 ( 2874 PWs) bands (ev): -4.7433 -4.7433 2.3280 2.3280 3.4149 3.4149 3.8469 3.8469 7.2221 7.2221 7.4767 7.4767 8.5369 8.5369 9.0610 9.0610 k = 0.5000 0.0764 0.5043 ( 2872 PWs) bands (ev): -4.7372 -4.7372 2.2878 2.2878 3.3890 3.3890 3.8554 3.8554 7.2224 7.2224 7.4608 7.4608 8.5200 8.5200 9.1101 9.1101 k = 0.5000 0.0849 0.4923 ( 2878 PWs) bands (ev): -4.7305 -4.7305 2.2445 2.2445 3.3643 3.3643 3.8607 3.8607 7.2255 7.2255 7.4498 7.4498 8.5013 8.5013 9.1613 9.1613 k = 0.5000 0.0934 0.4803 ( 2882 PWs) bands (ev): -4.7233 -4.7233 2.1988 2.1988 3.3405 3.3405 3.8627 3.8627 7.2310 7.2310 7.4446 7.4446 8.4812 8.4812 9.2133 9.2133 k = 0.5000 0.1019 0.4683 ( 2882 PWs) bands (ev): -4.7156 -4.7156 2.1511 2.1511 3.3177 3.3177 3.8618 3.8618 7.2385 7.2385 7.4460 7.4460 8.4601 8.4601 9.2648 9.2648 k = 0.5000 0.1104 0.4563 ( 2876 PWs) bands (ev): -4.7076 -4.7076 2.1020 2.1020 3.2958 3.2958 3.8583 3.8583 7.2473 7.2473 7.4545 7.4545 8.4384 8.4384 9.3140 9.3140 k = 0.5000 0.1189 0.4443 ( 2874 PWs) bands (ev): -4.6992 -4.6992 2.0519 2.0519 3.2745 3.2745 3.8525 3.8525 7.2573 7.2573 7.4702 7.4702 8.4166 8.4166 9.3591 9.3591 k = 0.5000 0.1274 0.4323 ( 2874 PWs) bands (ev): -4.6906 -4.6906 2.0014 2.0014 3.2538 3.2538 3.8448 3.8448 7.2684 7.2684 7.4926 7.4926 8.3950 8.3950 9.3979 9.3979 k = 0.5000 0.1358 0.4203 ( 2866 PWs) bands (ev): -4.6817 -4.6817 1.9508 1.9508 3.2337 3.2337 3.8355 3.8355 7.2810 7.2810 7.5208 7.5208 8.3741 8.3741 9.4281 9.4281 k = 0.5000 0.1443 0.4082 ( 2848 PWs) bands (ev): -4.6728 -4.6728 1.9008 1.9008 3.2141 3.2141 3.8250 3.8250 7.2957 7.2957 7.5535 7.5535 8.3544 8.3544 9.4474 9.4474 k = 0.5000 0.1528 0.3962 ( 2870 PWs) bands (ev): -4.6639 -4.6639 1.8515 1.8515 3.1949 3.1949 3.8136 3.8136 7.3130 7.3130 7.5894 7.5894 8.3363 8.3363 9.4535 9.4535 k = 0.5000 0.1613 0.3842 ( 2868 PWs) bands (ev): -4.6550 -4.6550 1.8035 1.8035 3.1764 3.1764 3.8017 3.8017 7.3331 7.3331 7.6271 7.6271 8.3204 8.3204 9.4451 9.4451 k = 0.5000 0.1698 0.3722 ( 2876 PWs) bands (ev): -4.6462 -4.6462 1.7571 1.7571 3.1583 3.1583 3.7895 3.7895 7.3565 7.3565 7.6652 7.6652 8.3072 8.3072 9.4216 9.4216 k = 0.5000 0.1783 0.3602 ( 2876 PWs) bands (ev): -4.6376 -4.6376 1.7126 1.7126 3.1409 3.1409 3.7772 3.7772 7.3834 7.3834 7.7023 7.7023 8.2974 8.2974 9.3837 9.3837 k = 0.5000 0.1868 0.3482 ( 2874 PWs) bands (ev): -4.6293 -4.6293 1.6702 1.6702 3.1243 3.1243 3.7652 3.7652 7.4136 7.4136 7.7372 7.7372 8.2915 8.2915 9.3329 9.3329 k = 0.5000 0.1953 0.3362 ( 2872 PWs) bands (ev): -4.6213 -4.6213 1.6303 1.6303 3.1084 3.1084 3.7536 3.7536 7.4473 7.4473 7.7686 7.7686 8.2899 8.2899 9.2716 9.2716 k = 0.5000 0.2038 0.3242 ( 2872 PWs) bands (ev): -4.6138 -4.6138 1.5931 1.5931 3.0935 3.0935 3.7425 3.7425 7.4842 7.4842 7.7957 7.7957 8.2930 8.2930 9.2023 9.2023 k = 0.5000 0.2123 0.3122 ( 2872 PWs) bands (ev): -4.6067 -4.6067 1.5588 1.5588 3.0796 3.0796 3.7321 3.7321 7.5241 7.5241 7.8180 7.8180 8.3006 8.3006 9.1274 9.1274 k = 0.5000 0.2208 0.3002 ( 2874 PWs) bands (ev): -4.6002 -4.6002 1.5276 1.5276 3.0669 3.0669 3.7225 3.7225 7.5665 7.5665 7.8356 7.8356 8.3121 8.3121 9.0492 9.0492 k = 0.5000 0.2292 0.2882 ( 2876 PWs) bands (ev): -4.5943 -4.5943 1.4997 1.4997 3.0553 3.0553 3.7138 3.7138 7.6107 7.6107 7.8489 7.8489 8.3265 8.3265 8.9699 8.9699 k = 0.5000 0.2377 0.2762 ( 2874 PWs) bands (ev): -4.5891 -4.5891 1.4752 1.4752 3.0452 3.0452 3.7061 3.7061 7.6557 7.6557 7.8588 7.8588 8.3426 8.3426 8.8916 8.8916 k = 0.5000 0.2462 0.2642 ( 2876 PWs) bands (ev): -4.5846 -4.5846 1.4543 1.4543 3.0364 3.0364 3.6994 3.6994 7.6999 7.6999 7.8666 7.8666 8.3592 8.3592 8.8164 8.8164 k = 0.5000 0.2547 0.2522 ( 2874 PWs) bands (ev): -4.5809 -4.5809 1.4370 1.4370 3.0291 3.0291 3.6939 3.6939 7.7411 7.7411 7.8737 7.8737 8.3749 8.3749 8.7468 8.7468 k = 0.5000 0.2632 0.2401 ( 2876 PWs) bands (ev): -4.5779 -4.5779 1.4235 1.4235 3.0234 3.0234 3.6896 3.6896 7.7759 7.7759 7.8816 7.8816 8.3889 8.3889 8.6856 8.6856 k = 0.5000 0.2717 0.2281 ( 2884 PWs) bands (ev): -4.5758 -4.5758 1.4138 1.4138 3.0192 3.0192 3.6865 3.6865 7.8009 7.8009 7.8910 7.8910 8.4001 8.4001 8.6366 8.6366 k = 0.5000 0.2802 0.2161 ( 2884 PWs) bands (ev): -4.5745 -4.5745 1.4080 1.4080 3.0167 3.0167 3.6846 3.6846 7.8147 7.8147 7.9001 7.9001 8.4078 8.4078 8.6041 8.6041 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -4.5741 -4.5741 1.4060 1.4060 3.0159 3.0159 3.6839 3.6839 7.8189 7.8189 7.9039 7.9039 8.4106 8.4106 8.5926 8.5926 k = 0.5000 0.2887 0.2041 ( 2884 PWs) bands (ev): -4.5741 -4.5741 1.4060 1.4060 3.0159 3.0159 3.6839 3.6839 7.8189 7.8189 7.9039 7.9039 8.4106 8.4106 8.5926 8.5926 k = 0.4958 0.2863 0.2177 ( 2884 PWs) bands (ev): -4.5745 -4.5745 1.4079 1.4079 3.0167 3.0167 3.6846 3.6846 7.8149 7.8149 7.9002 7.9002 8.4079 8.4079 8.6037 8.6037 k = 0.4917 0.2839 0.2313 ( 2883 PWs) bands (ev): -4.5757 -4.5757 1.4135 1.4135 3.0191 3.0191 3.6864 3.6864 7.8016 7.8016 7.8915 7.8915 8.4005 8.4005 8.6350 8.6350 k = 0.4875 0.2815 0.2449 ( 2881 PWs) bands (ev): -4.5778 -4.5778 1.4229 1.4229 3.0231 3.0231 3.6894 3.6894 7.7773 7.7773 7.8824 7.8824 8.3894 8.3894 8.6826 8.6826 k = 0.4833 0.2791 0.2586 ( 2872 PWs) bands (ev): -4.5806 -4.5806 1.4359 1.4359 3.0286 3.0286 3.6936 3.6936 7.7430 7.7430 7.8755 7.8755 8.3754 8.3754 8.7422 8.7422 k = 0.4792 0.2766 0.2722 ( 2874 PWs) bands (ev): -4.5842 -4.5842 1.4526 1.4526 3.0356 3.0356 3.6989 3.6989 7.7014 7.7014 7.8709 7.8709 8.3589 8.3589 8.8103 8.8103 k = 0.4750 0.2742 0.2858 ( 2874 PWs) bands (ev): -4.5886 -4.5886 1.4727 1.4727 3.0441 3.0441 3.7053 3.7053 7.6556 7.6556 7.8676 7.8676 8.3405 8.3405 8.8843 8.8843 k = 0.4708 0.2718 0.2994 ( 2868 PWs) bands (ev): -4.5936 -4.5936 1.4964 1.4964 3.0539 3.0539 3.7128 3.7128 7.6074 7.6074 7.8652 7.8652 8.3206 8.3206 8.9620 8.9620 k = 0.4667 0.2694 0.3130 ( 2871 PWs) bands (ev): -4.5993 -4.5993 1.5233 1.5233 3.0650 3.0650 3.7214 3.7214 7.5579 7.5579 7.8636 7.8636 8.2999 8.2999 9.0413 9.0413 k = 0.4625 0.2670 0.3266 ( 2871 PWs) bands (ev): -4.6056 -4.6056 1.5534 1.5534 3.0773 3.0773 3.7309 3.7309 7.5076 7.5076 7.8625 7.8625 8.2793 8.2793 9.1203 9.1203 k = 0.4583 0.2646 0.3402 ( 2880 PWs) bands (ev): -4.6125 -4.6125 1.5866 1.5866 3.0907 3.0907 3.7414 3.7414 7.4568 7.4568 7.8621 7.8621 8.2596 8.2596 9.1972 9.1972 k = 0.4542 0.2622 0.3538 ( 2875 PWs) bands (ev): -4.6199 -4.6199 1.6226 1.6226 3.1050 3.1050 3.7528 3.7528 7.4053 7.4053 7.8625 7.8625 8.2417 8.2417 9.2696 9.2696 k = 0.4500 0.2598 0.3674 ( 2877 PWs) bands (ev): -4.6277 -4.6277 1.6613 1.6613 3.1202 3.1202 3.7651 3.7651 7.3529 7.3529 7.8638 7.8638 8.2266 8.2266 9.3353 9.3353 k = 0.4458 0.2574 0.3810 ( 2879 PWs) bands (ev): -4.6358 -4.6358 1.7025 1.7025 3.1361 3.1361 3.7784 3.7784 7.2993 7.2993 7.8662 7.8662 8.2150 8.2150 9.3916 9.3916 k = 0.4417 0.2550 0.3946 ( 2881 PWs) bands (ev): -4.6443 -4.6443 1.7459 1.7459 3.1525 3.1525 3.7926 3.7926 7.2444 7.2444 7.8698 7.8698 8.2078 8.2078 9.4357 9.4357 k = 0.4375 0.2526 0.4082 ( 2875 PWs) bands (ev): -4.6530 -4.6530 1.7912 1.7912 3.1693 3.1693 3.8078 3.8078 7.1879 7.1879 7.8748 7.8748 8.2055 8.2055 9.4651 9.4651 k = 0.4333 0.2502 0.4219 ( 2881 PWs) bands (ev): -4.6620 -4.6620 1.8383 1.8383 3.1864 3.1864 3.8240 3.8240 7.1296 7.1296 7.8814 7.8814 8.2086 8.2086 9.4781 9.4781 k = 0.4292 0.2478 0.4355 ( 2881 PWs) bands (ev): -4.6711 -4.6711 1.8867 1.8867 3.2036 3.2036 3.8413 3.8413 7.0697 7.0697 7.8897 7.8897 8.2174 8.2174 9.4744 9.4744 k = 0.4250 0.2454 0.4491 ( 2873 PWs) bands (ev): -4.6802 -4.6802 1.9362 1.9362 3.2208 3.2208 3.8597 3.8597 7.0081 7.0081 7.8997 7.8997 8.2321 8.2321 9.4549 9.4549 k = 0.4208 0.2430 0.4627 ( 2873 PWs) bands (ev): -4.6894 -4.6894 1.9865 1.9865 3.2379 3.2379 3.8793 3.8793 6.9452 6.9452 7.9115 7.9115 8.2528 8.2528 9.4218 9.4218 k = 0.4167 0.2406 0.4763 ( 2877 PWs) bands (ev): -4.6985 -4.6985 2.0372 2.0372 3.2547 3.2547 3.9001 3.9001 6.8812 6.8812 7.9251 7.9251 8.2794 8.2794 9.3778 9.3778 k = 0.4125 0.2382 0.4899 ( 2872 PWs) bands (ev): -4.7076 -4.7076 2.0878 2.0878 3.2713 3.2713 3.9222 3.9222 6.8164 6.8164 7.9404 7.9404 8.3115 8.3115 9.3260 9.3260 k = 0.4083 0.2358 0.5035 ( 2872 PWs) bands (ev): -4.7165 -4.7165 2.1381 2.1381 3.2875 3.2875 3.9457 3.9457 6.7513 6.7513 7.9575 7.9575 8.3488 8.3488 9.2690 9.2690 k = 0.4042 0.2333 0.5171 ( 2872 PWs) bands (ev): -4.7254 -4.7254 2.1875 2.1875 3.3034 3.3034 3.9705 3.9705 6.6861 6.6861 7.9762 7.9762 8.3908 8.3908 9.2093 9.2093 k = 0.4000 0.2309 0.5307 ( 2878 PWs) bands (ev): -4.7340 -4.7340 2.2356 2.2356 3.3190 3.3190 3.9967 3.9967 6.6214 6.6214 7.9966 7.9966 8.4367 8.4367 9.1493 9.1493 k = 0.3958 0.2285 0.5443 ( 2876 PWs) bands (ev): -4.7424 -4.7424 2.2819 2.2819 3.3343 3.3343 4.0242 4.0242 6.5574 6.5574 8.0185 8.0185 8.4854 8.4854 9.0910 9.0910 k = 0.3917 0.2261 0.5579 ( 2876 PWs) bands (ev): -4.7506 -4.7506 2.3260 2.3260 3.3496 3.3496 4.0530 4.0530 6.4946 6.4946 8.0419 8.0419 8.5355 8.5355 9.0367 9.0367 k = 0.3875 0.2237 0.5715 ( 2882 PWs) bands (ev): -4.7586 -4.7586 2.3674 2.3674 3.3650 3.3650 4.0830 4.0830 6.4332 6.4332 8.0666 8.0666 8.5844 8.5844 8.9894 8.9894 k = 0.3833 0.2213 0.5852 ( 2874 PWs) bands (ev): -4.7663 -4.7663 2.4057 2.4057 3.3807 3.3807 4.1141 4.1141 6.3735 6.3735 8.0924 8.0924 8.6278 8.6278 8.9540 8.9540 k = 0.3792 0.2189 0.5988 ( 2874 PWs) bands (ev): -4.7737 -4.7737 2.4403 2.4403 3.3970 3.3970 4.1462 4.1462 6.3157 6.3157 8.1191 8.1191 8.6584 8.6584 8.9375 8.9375 k = 0.3750 0.2165 0.6124 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.6250-0.0722 0.4082 ( 2870 PWs) bands (ev): -4.7809 -4.7809 2.4710 2.4710 3.4141 3.4141 4.1791 4.1791 6.2601 6.2601 8.1463 8.1463 8.6696 8.6696 8.9465 8.9465 k = 0.6176-0.0849 0.4082 ( 2874 PWs) bands (ev): -4.7935 -4.7935 2.5200 2.5200 3.4483 3.4483 4.2394 4.2394 6.1660 6.1660 8.1935 8.1935 8.6710 8.6710 8.9846 8.9846 k = 0.6103-0.0976 0.4082 ( 2874 PWs) bands (ev): -4.8062 -4.8062 2.5659 2.5659 3.4885 3.4885 4.3024 4.3024 6.0764 6.0764 8.2385 8.2385 8.6713 8.6713 9.0207 9.0207 k = 0.6029-0.1104 0.4082 ( 2866 PWs) bands (ev): -4.8189 -4.8189 2.6080 2.6080 3.5351 3.5351 4.3673 4.3673 5.9919 5.9919 8.2811 8.2811 8.6708 8.6708 9.0429 9.0429 k = 0.5956-0.1231 0.4082 ( 2866 PWs) bands (ev): -4.8315 -4.8315 2.6458 2.6458 3.5880 3.5880 4.4331 4.4331 5.9127 5.9127 8.3209 8.3209 8.6696 8.6696 8.9105 8.9105 k = 0.5882-0.1358 0.4082 ( 2874 PWs) bands (ev): -4.8438 -4.8438 2.6792 2.6792 3.6469 3.6469 4.4986 4.4986 5.8396 5.8396 8.3575 8.3575 8.6681 8.6681 8.7702 8.7702 k = 0.5809-0.1486 0.4082 ( 2870 PWs) bands (ev): -4.8556 -4.8556 2.7080 2.7080 3.7112 3.7112 4.5621 4.5621 5.7734 5.7734 8.3894 8.3894 8.6358 8.6358 8.6668 8.6668 k = 0.5735-0.1613 0.4082 ( 2868 PWs) bands (ev): -4.8668 -4.8668 2.7327 2.7327 3.7800 3.7800 4.6217 4.6217 5.7150 5.7150 8.4092 8.4092 8.5163 8.5163 8.6652 8.6652 k = 0.5662-0.1741 0.4082 ( 2868 PWs) bands (ev): -4.8773 -4.8773 2.7536 2.7536 3.8524 3.8524 4.6748 4.6748 5.6660 5.6660 8.3562 8.3562 8.4723 8.4723 8.6643 8.6643 k = 0.5588-0.1868 0.4082 ( 2866 PWs) bands (ev): -4.8870 -4.8870 2.7710 2.7710 3.9272 3.9272 4.7185 4.7185 5.6277 5.6277 8.2479 8.2479 8.4870 8.4870 8.6642 8.6642 k = 0.5515-0.1995 0.4082 ( 2882 PWs) bands (ev): -4.8958 -4.8958 2.7854 2.7854 4.0033 4.0033 4.7501 4.7501 5.6017 5.6017 8.1410 8.1410 8.5047 8.5047 8.6651 8.6651 k = 0.5441-0.2123 0.4082 ( 2884 PWs) bands (ev): -4.9036 -4.9036 2.7972 2.7972 4.0795 4.0795 4.7672 4.7672 5.5885 5.5885 8.0423 8.0423 8.5196 8.5196 8.6670 8.6670 k = 0.5368-0.2250 0.4082 ( 2882 PWs) bands (ev): -4.9103 -4.9103 2.8066 2.8066 4.1545 4.1545 4.7691 4.7691 5.5871 5.5871 7.9540 7.9540 8.5311 8.5311 8.6699 8.6699 k = 0.5294-0.2377 0.4082 ( 2876 PWs) bands (ev): -4.9159 -4.9159 2.8140 2.8140 4.2267 4.2267 4.7571 4.7571 5.5947 5.5947 7.8782 7.8782 8.5393 8.5393 8.6733 8.6733 k = 0.5221-0.2505 0.4082 ( 2886 PWs) bands (ev): -4.9203 -4.9203 2.8195 2.8195 4.2940 4.2940 4.7344 4.7344 5.6070 5.6070 7.8165 7.8165 8.5446 8.5446 8.6768 8.6768 k = 0.5147-0.2632 0.4082 ( 2874 PWs) bands (ev): -4.9234 -4.9234 2.8234 2.8234 4.3528 4.3528 4.7061 4.7061 5.6196 5.6196 7.7709 7.7709 8.5478 8.5478 8.6798 8.6798 k = 0.5074-0.2759 0.4082 ( 2874 PWs) bands (ev): -4.9253 -4.9253 2.8256 2.8256 4.3963 4.3963 4.6804 4.6804 5.6289 5.6289 7.7427 7.7427 8.5495 8.5495 8.6818 8.6818 k = 0.5000-0.2887 0.4082 ( 2874 PWs) bands (ev): -4.9260 -4.9260 2.8264 2.8264 4.4132 4.4132 4.6693 4.6693 5.6323 5.6323 7.7332 7.7332 8.5500 8.5500 8.6825 8.6825 Writing output data file LaBi.save init_run : 0.22s CPU 0.44s WALL ( 1 calls) electrons : 103.68s CPU 105.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 103.68s CPU 105.24s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.03s WALL ( 320 calls) cegterg : 98.13s CPU 99.39s WALL ( 810 calls) Called by sum_band: Called by *egterg: h_psi : 81.92s CPU 87.29s WALL ( 14823 calls) g_psi : 0.17s CPU 0.18s WALL ( 13693 calls) cdiaghg : 9.31s CPU 10.02s WALL ( 14013 calls) cegterg:over : 2.10s CPU 2.84s WALL ( 13693 calls) cegterg:upda : 0.99s CPU 1.05s WALL ( 13693 calls) cegterg:last : 0.59s CPU 0.59s WALL ( 3188 calls) Called by h_psi: h_psi:vloc : 79.82s CPU 83.48s WALL ( 14823 calls) h_psi:vnl : 2.09s CPU 3.72s WALL ( 14823 calls) add_vuspsi : 0.85s CPU 1.50s WALL ( 14823 calls) General routines calbec : 1.23s CPU 2.19s WALL ( 14823 calls) fft : 0.02s CPU 0.04s WALL ( 14 calls) fftw : 78.71s CPU 80.62s WALL ( 603356 calls) davcio : 0.01s CPU 0.05s WALL ( 640 calls) Parallel routines fft_scatter : 69.06s CPU 54.53s WALL ( 603370 calls) PWSCF : 1m50.90s CPU 1m54.99s WALL This run was terminated on: 14:28: 3 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. 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