Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:16:19 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: ./Li2O.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 8 650 650 100 Max 30 30 9 655 655 105 Sum 1069 1069 313 23505 23505 3695 bravais-lattice index = 14 lattice parameter (alat) = 6.1734 a.u. unit-cell volume = 166.3652 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.173420 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 452 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 2) = ( 0.0073529 -0.0042452 0.0060037), wk = 0.0022124 k( 3) = ( 0.0147059 -0.0084904 0.0120073), wk = 0.0022124 k( 4) = ( 0.0220588 -0.0127357 0.0180110), wk = 0.0022124 k( 5) = ( 0.0294118 -0.0169809 0.0240146), wk = 0.0022124 k( 6) = ( 0.0367647 -0.0212261 0.0300183), wk = 0.0022124 k( 7) = ( 0.0441177 -0.0254713 0.0360219), wk = 0.0022124 k( 8) = ( 0.0514706 -0.0297166 0.0420256), wk = 0.0022124 k( 9) = ( 0.0588235 -0.0339618 0.0480292), wk = 0.0022124 k( 10) = ( 0.0661765 -0.0382070 0.0540329), wk = 0.0022124 k( 11) = ( 0.0735294 -0.0424522 0.0600365), wk = 0.0022124 k( 12) = ( 0.0808824 -0.0466974 0.0660402), wk = 0.0022124 k( 13) = ( 0.0882353 -0.0509427 0.0720438), wk = 0.0022124 k( 14) = ( 0.0955882 -0.0551879 0.0780475), wk = 0.0022124 k( 15) = ( 0.1029412 -0.0594331 0.0840511), wk = 0.0022124 k( 16) = ( 0.1102941 -0.0636783 0.0900548), wk = 0.0022124 k( 17) = ( 0.1176471 -0.0679236 0.0960584), wk = 0.0022124 k( 18) = ( 0.1250000 -0.0721688 0.1020621), wk = 0.0022124 k( 19) = ( 0.1323529 -0.0764140 0.1080657), wk = 0.0022124 k( 20) = ( 0.1397059 -0.0806592 0.1140694), wk = 0.0022124 k( 21) = ( 0.1470588 -0.0849044 0.1200730), wk = 0.0022124 k( 22) = ( 0.1544118 -0.0891497 0.1260767), wk = 0.0022124 k( 23) = ( 0.1617647 -0.0933949 0.1320803), wk = 0.0022124 k( 24) = ( 0.1691177 -0.0976401 0.1380840), wk = 0.0022124 k( 25) = ( 0.1764706 -0.1018853 0.1440876), wk = 0.0022124 k( 26) = ( 0.1838235 -0.1061306 0.1500913), wk = 0.0022124 k( 27) = ( 0.1911765 -0.1103758 0.1560949), wk = 0.0022124 k( 28) = ( 0.1985294 -0.1146210 0.1620986), wk = 0.0022124 k( 29) = ( 0.2058823 -0.1188662 0.1681022), wk = 0.0022124 k( 30) = ( 0.2132353 -0.1231115 0.1741059), wk = 0.0022124 k( 31) = ( 0.2205882 -0.1273567 0.1801095), wk = 0.0022124 k( 32) = ( 0.2279412 -0.1316019 0.1861132), wk = 0.0022124 k( 33) = ( 0.2352941 -0.1358471 0.1921168), wk = 0.0022124 k( 34) = ( 0.2426471 -0.1400923 0.1981205), wk = 0.0022124 k( 35) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0022124 k( 36) = ( 0.2573529 -0.1485828 0.2101278), wk = 0.0022124 k( 37) = ( 0.2647059 -0.1528280 0.2161314), wk = 0.0022124 k( 38) = ( 0.2720588 -0.1570732 0.2221351), wk = 0.0022124 k( 39) = ( 0.2794118 -0.1613185 0.2281387), wk = 0.0022124 k( 40) = ( 0.2867647 -0.1655637 0.2341424), wk = 0.0022124 k( 41) = ( 0.2941177 -0.1698089 0.2401461), wk = 0.0022124 k( 42) = ( 0.3014706 -0.1740541 0.2461497), wk = 0.0022124 k( 43) = ( 0.3088235 -0.1782993 0.2521534), wk = 0.0022124 k( 44) = ( 0.3161765 -0.1825446 0.2581570), wk = 0.0022124 k( 45) = ( 0.3235294 -0.1867898 0.2641607), wk = 0.0022124 k( 46) = ( 0.3308823 -0.1910350 0.2701643), wk = 0.0022124 k( 47) = ( 0.3382353 -0.1952802 0.2761680), wk = 0.0022124 k( 48) = ( 0.3455882 -0.1995255 0.2821716), wk = 0.0022124 k( 49) = ( 0.3529412 -0.2037707 0.2881753), wk = 0.0022124 k( 50) = ( 0.3602941 -0.2080159 0.2941789), wk = 0.0022124 k( 51) = ( 0.3676471 -0.2122611 0.3001826), wk = 0.0022124 k( 52) = ( 0.3750000 -0.2165064 0.3061862), wk = 0.0022124 k( 53) = ( 0.3823529 -0.2207516 0.3121899), wk = 0.0022124 k( 54) = ( 0.3897059 -0.2249968 0.3181935), wk = 0.0022124 k( 55) = ( 0.3970588 -0.2292420 0.3241972), wk = 0.0022124 k( 56) = ( 0.4044118 -0.2334872 0.3302008), wk = 0.0022124 k( 57) = ( 0.4117647 -0.2377325 0.3362045), wk = 0.0022124 k( 58) = ( 0.4191177 -0.2419777 0.3422081), wk = 0.0022124 k( 59) = ( 0.4264706 -0.2462229 0.3482118), wk = 0.0022124 k( 60) = ( 0.4338235 -0.2504681 0.3542154), wk = 0.0022124 k( 61) = ( 0.4411765 -0.2547134 0.3602191), wk = 0.0022124 k( 62) = ( 0.4485294 -0.2589586 0.3662227), wk = 0.0022124 k( 63) = ( 0.4558823 -0.2632038 0.3722264), wk = 0.0022124 k( 64) = ( 0.4632353 -0.2674490 0.3782300), wk = 0.0022124 k( 65) = ( 0.4705882 -0.2716942 0.3842337), wk = 0.0022124 k( 66) = ( 0.4779412 -0.2759395 0.3902373), wk = 0.0022124 k( 67) = ( 0.4852941 -0.2801847 0.3962410), wk = 0.0022124 k( 68) = ( 0.4926471 -0.2844299 0.4022446), wk = 0.0022124 k( 69) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022124 k( 70) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022124 k( 71) = ( 0.5000000 -0.2801847 0.4142519), wk = 0.0022124 k( 72) = ( 0.5000000 -0.2716942 0.4202556), wk = 0.0022124 k( 73) = ( 0.5000000 -0.2632038 0.4262592), wk = 0.0022124 k( 74) = ( 0.5000000 -0.2547134 0.4322629), wk = 0.0022124 k( 75) = ( 0.5000000 -0.2462229 0.4382666), wk = 0.0022124 k( 76) = ( 0.5000000 -0.2377325 0.4442702), wk = 0.0022124 k( 77) = ( 0.5000000 -0.2292420 0.4502739), wk = 0.0022124 k( 78) = ( 0.5000000 -0.2207516 0.4562775), wk = 0.0022124 k( 79) = ( 0.5000000 -0.2122611 0.4622812), wk = 0.0022124 k( 80) = ( 0.5000000 -0.2037707 0.4682848), wk = 0.0022124 k( 81) = ( 0.5000000 -0.1952802 0.4742885), wk = 0.0022124 k( 82) = ( 0.5000000 -0.1867898 0.4802921), wk = 0.0022124 k( 83) = ( 0.5000000 -0.1782993 0.4862958), wk = 0.0022124 k( 84) = ( 0.5000000 -0.1698089 0.4922994), wk = 0.0022124 k( 85) = ( 0.5000000 -0.1613185 0.4983031), wk = 0.0022124 k( 86) = ( 0.5000000 -0.1528280 0.5043067), wk = 0.0022124 k( 87) = ( 0.5000000 -0.1443376 0.5103104), wk = 0.0022124 k( 88) = ( 0.5000000 -0.1358471 0.5163140), wk = 0.0022124 k( 89) = ( 0.5000000 -0.1273567 0.5223177), wk = 0.0022124 k( 90) = ( 0.5000000 -0.1188662 0.5283213), wk = 0.0022124 k( 91) = ( 0.5000000 -0.1103758 0.5343250), wk = 0.0022124 k( 92) = ( 0.5000000 -0.1018853 0.5403286), wk = 0.0022124 k( 93) = ( 0.5000000 -0.0933949 0.5463323), wk = 0.0022124 k( 94) = ( 0.5000000 -0.0849044 0.5523359), wk = 0.0022124 k( 95) = ( 0.5000000 -0.0764140 0.5583396), wk = 0.0022124 k( 96) = ( 0.5000000 -0.0679236 0.5643432), wk = 0.0022124 k( 97) = ( 0.5000000 -0.0594331 0.5703469), wk = 0.0022124 k( 98) = ( 0.5000000 -0.0509427 0.5763505), wk = 0.0022124 k( 99) = ( 0.5000000 -0.0424522 0.5823542), wk = 0.0022124 k( 100) = ( 0.5000000 -0.0339618 0.5883578), wk = 0.0022124 k( 101) = ( 0.5000000 -0.0254713 0.5943615), wk = 0.0022124 k( 102) = ( 0.5000000 -0.0169809 0.6003651), wk = 0.0022124 k( 103) = ( 0.5000000 -0.0084904 0.6063688), wk = 0.0022124 k( 104) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022124 k( 105) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022124 k( 106) = ( 0.4950000 0.0086603 0.6123724), wk = 0.0022124 k( 107) = ( 0.4900000 0.0173205 0.6123724), wk = 0.0022124 k( 108) = ( 0.4850000 0.0259808 0.6123724), wk = 0.0022124 k( 109) = ( 0.4800000 0.0346410 0.6123724), wk = 0.0022124 k( 110) = ( 0.4750000 0.0433013 0.6123724), wk = 0.0022124 k( 111) = ( 0.4700000 0.0519615 0.6123724), wk = 0.0022124 k( 112) = ( 0.4650000 0.0606218 0.6123724), wk = 0.0022124 k( 113) = ( 0.4600000 0.0692820 0.6123724), wk = 0.0022124 k( 114) = ( 0.4550000 0.0779423 0.6123724), wk = 0.0022124 k( 115) = ( 0.4500000 0.0866025 0.6123724), wk = 0.0022124 k( 116) = ( 0.4450000 0.0952628 0.6123724), wk = 0.0022124 k( 117) = ( 0.4400000 0.1039230 0.6123724), wk = 0.0022124 k( 118) = ( 0.4350000 0.1125833 0.6123724), wk = 0.0022124 k( 119) = ( 0.4300000 0.1212436 0.6123724), wk = 0.0022124 k( 120) = ( 0.4250000 0.1299038 0.6123724), wk = 0.0022124 k( 121) = ( 0.4200000 0.1385641 0.6123724), wk = 0.0022124 k( 122) = ( 0.4150000 0.1472243 0.6123724), wk = 0.0022124 k( 123) = ( 0.4100000 0.1558846 0.6123724), wk = 0.0022124 k( 124) = ( 0.4050000 0.1645448 0.6123724), wk = 0.0022124 k( 125) = ( 0.4000000 0.1732051 0.6123724), wk = 0.0022124 k( 126) = ( 0.3950000 0.1818653 0.6123724), wk = 0.0022124 k( 127) = ( 0.3900000 0.1905256 0.6123724), wk = 0.0022124 k( 128) = ( 0.3850000 0.1991858 0.6123724), wk = 0.0022124 k( 129) = ( 0.3800000 0.2078461 0.6123724), wk = 0.0022124 k( 130) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022124 k( 131) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022124 k( 132) = ( 0.3698630 0.2135405 0.6039838), wk = 0.0022124 k( 133) = ( 0.3647260 0.2105747 0.5955951), wk = 0.0022124 k( 134) = ( 0.3595890 0.2076088 0.5872064), wk = 0.0022124 k( 135) = ( 0.3544521 0.2046430 0.5788178), wk = 0.0022124 k( 136) = ( 0.3493151 0.2016771 0.5704291), wk = 0.0022124 k( 137) = ( 0.3441781 0.1987113 0.5620405), wk = 0.0022124 k( 138) = ( 0.3390411 0.1957455 0.5536518), wk = 0.0022124 k( 139) = ( 0.3339041 0.1927796 0.5452631), wk = 0.0022124 k( 140) = ( 0.3287671 0.1898138 0.5368745), wk = 0.0022124 k( 141) = ( 0.3236301 0.1868479 0.5284858), wk = 0.0022124 k( 142) = ( 0.3184932 0.1838821 0.5200971), wk = 0.0022124 k( 143) = ( 0.3133562 0.1809163 0.5117085), wk = 0.0022124 k( 144) = ( 0.3082192 0.1779504 0.5033198), wk = 0.0022124 k( 145) = ( 0.3030822 0.1749846 0.4949311), wk = 0.0022124 k( 146) = ( 0.2979452 0.1720187 0.4865425), wk = 0.0022124 k( 147) = ( 0.2928082 0.1690529 0.4781538), wk = 0.0022124 k( 148) = ( 0.2876712 0.1660871 0.4697652), wk = 0.0022124 k( 149) = ( 0.2825342 0.1631212 0.4613765), wk = 0.0022124 k( 150) = ( 0.2773973 0.1601554 0.4529878), wk = 0.0022124 k( 151) = ( 0.2722603 0.1571895 0.4445992), wk = 0.0022124 k( 152) = ( 0.2671233 0.1542237 0.4362105), wk = 0.0022124 k( 153) = ( 0.2619863 0.1512579 0.4278218), wk = 0.0022124 k( 154) = ( 0.2568493 0.1482920 0.4194332), wk = 0.0022124 k( 155) = ( 0.2517123 0.1453262 0.4110445), wk = 0.0022124 k( 156) = ( 0.2465753 0.1423603 0.4026558), wk = 0.0022124 k( 157) = ( 0.2414384 0.1393945 0.3942672), wk = 0.0022124 k( 158) = ( 0.2363014 0.1364287 0.3858785), wk = 0.0022124 k( 159) = ( 0.2311644 0.1334628 0.3774899), wk = 0.0022124 k( 160) = ( 0.2260274 0.1304970 0.3691012), wk = 0.0022124 k( 161) = ( 0.2208904 0.1275311 0.3607125), wk = 0.0022124 k( 162) = ( 0.2157534 0.1245653 0.3523239), wk = 0.0022124 k( 163) = ( 0.2106164 0.1215995 0.3439352), wk = 0.0022124 k( 164) = ( 0.2054795 0.1186336 0.3355465), wk = 0.0022124 k( 165) = ( 0.2003425 0.1156678 0.3271579), wk = 0.0022124 k( 166) = ( 0.1952055 0.1127019 0.3187692), wk = 0.0022124 k( 167) = ( 0.1900685 0.1097361 0.3103806), wk = 0.0022124 k( 168) = ( 0.1849315 0.1067703 0.3019919), wk = 0.0022124 k( 169) = ( 0.1797945 0.1038044 0.2936032), wk = 0.0022124 k( 170) = ( 0.1746575 0.1008386 0.2852146), wk = 0.0022124 k( 171) = ( 0.1695205 0.0978727 0.2768259), wk = 0.0022124 k( 172) = ( 0.1643836 0.0949069 0.2684372), wk = 0.0022124 k( 173) = ( 0.1592466 0.0919411 0.2600486), wk = 0.0022124 k( 174) = ( 0.1541096 0.0889752 0.2516599), wk = 0.0022124 k( 175) = ( 0.1489726 0.0860094 0.2432712), wk = 0.0022124 k( 176) = ( 0.1438356 0.0830435 0.2348826), wk = 0.0022124 k( 177) = ( 0.1386986 0.0800777 0.2264939), wk = 0.0022124 k( 178) = ( 0.1335616 0.0771118 0.2181053), wk = 0.0022124 k( 179) = ( 0.1284247 0.0741460 0.2097166), wk = 0.0022124 k( 180) = ( 0.1232877 0.0711802 0.2013279), wk = 0.0022124 k( 181) = ( 0.1181507 0.0682143 0.1929393), wk = 0.0022124 k( 182) = ( 0.1130137 0.0652485 0.1845506), wk = 0.0022124 k( 183) = ( 0.1078767 0.0622826 0.1761619), wk = 0.0022124 k( 184) = ( 0.1027397 0.0593168 0.1677733), wk = 0.0022124 k( 185) = ( 0.0976027 0.0563510 0.1593846), wk = 0.0022124 k( 186) = ( 0.0924657 0.0533851 0.1509959), wk = 0.0022124 k( 187) = ( 0.0873288 0.0504193 0.1426073), wk = 0.0022124 k( 188) = ( 0.0821918 0.0474534 0.1342186), wk = 0.0022124 k( 189) = ( 0.0770548 0.0444876 0.1258300), wk = 0.0022124 k( 190) = ( 0.0719178 0.0415218 0.1174413), wk = 0.0022124 k( 191) = ( 0.0667808 0.0385559 0.1090526), wk = 0.0022124 k( 192) = ( 0.0616438 0.0355901 0.1006640), wk = 0.0022124 k( 193) = ( 0.0565068 0.0326242 0.0922753), wk = 0.0022124 k( 194) = ( 0.0513699 0.0296584 0.0838866), wk = 0.0022124 k( 195) = ( 0.0462329 0.0266926 0.0754980), wk = 0.0022124 k( 196) = ( 0.0410959 0.0237267 0.0671093), wk = 0.0022124 k( 197) = ( 0.0359589 0.0207609 0.0587207), wk = 0.0022124 k( 198) = ( 0.0308219 0.0177950 0.0503320), wk = 0.0022124 k( 199) = ( 0.0256849 0.0148292 0.0419433), wk = 0.0022124 k( 200) = ( 0.0205479 0.0118634 0.0335546), wk = 0.0022124 k( 201) = ( 0.0154110 0.0088975 0.0251660), wk = 0.0022124 k( 202) = ( 0.0102740 0.0059317 0.0167773), wk = 0.0022124 k( 203) = ( 0.0051370 0.0029658 0.0083887), wk = 0.0022124 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 206) = ( 0.0084746 0.0048928 0.0034597), wk = 0.0022124 k( 207) = ( 0.0169491 0.0097856 0.0069195), wk = 0.0022124 k( 208) = ( 0.0254237 0.0146784 0.0103792), wk = 0.0022124 k( 209) = ( 0.0338983 0.0195712 0.0138389), wk = 0.0022124 k( 210) = ( 0.0423729 0.0244640 0.0172987), wk = 0.0022124 k( 211) = ( 0.0508475 0.0293568 0.0207584), wk = 0.0022124 k( 212) = ( 0.0593220 0.0342496 0.0242181), wk = 0.0022124 k( 213) = ( 0.0677966 0.0391424 0.0276779), wk = 0.0022124 k( 214) = ( 0.0762712 0.0440352 0.0311376), wk = 0.0022124 k( 215) = ( 0.0847458 0.0489280 0.0345973), wk = 0.0022124 k( 216) = ( 0.0932203 0.0538208 0.0380570), wk = 0.0022124 k( 217) = ( 0.1016949 0.0587136 0.0415168), wk = 0.0022124 k( 218) = ( 0.1101695 0.0636064 0.0449765), wk = 0.0022124 k( 219) = ( 0.1186441 0.0684992 0.0484362), wk = 0.0022124 k( 220) = ( 0.1271186 0.0733920 0.0518960), wk = 0.0022124 k( 221) = ( 0.1355932 0.0782848 0.0553557), wk = 0.0022124 k( 222) = ( 0.1440678 0.0831776 0.0588154), wk = 0.0022124 k( 223) = ( 0.1525424 0.0880704 0.0622752), wk = 0.0022124 k( 224) = ( 0.1610169 0.0929632 0.0657349), wk = 0.0022124 k( 225) = ( 0.1694915 0.0978560 0.0691946), wk = 0.0022124 k( 226) = ( 0.1779661 0.1027488 0.0726544), wk = 0.0022124 k( 227) = ( 0.1864407 0.1076416 0.0761141), wk = 0.0022124 k( 228) = ( 0.1949153 0.1125344 0.0795738), wk = 0.0022124 k( 229) = ( 0.2033898 0.1174272 0.0830336), wk = 0.0022124 k( 230) = ( 0.2118644 0.1223200 0.0864933), wk = 0.0022124 k( 231) = ( 0.2203390 0.1272128 0.0899530), wk = 0.0022124 k( 232) = ( 0.2288136 0.1321056 0.0934127), wk = 0.0022124 k( 233) = ( 0.2372881 0.1369984 0.0968725), wk = 0.0022124 k( 234) = ( 0.2457627 0.1418912 0.1003322), wk = 0.0022124 k( 235) = ( 0.2542373 0.1467840 0.1037919), wk = 0.0022124 k( 236) = ( 0.2627119 0.1516768 0.1072517), wk = 0.0022124 k( 237) = ( 0.2711864 0.1565696 0.1107114), wk = 0.0022124 k( 238) = ( 0.2796610 0.1614624 0.1141711), wk = 0.0022124 k( 239) = ( 0.2881356 0.1663552 0.1176309), wk = 0.0022124 k( 240) = ( 0.2966102 0.1712480 0.1210906), wk = 0.0022124 k( 241) = ( 0.3050848 0.1761408 0.1245503), wk = 0.0022124 k( 242) = ( 0.3135593 0.1810336 0.1280101), wk = 0.0022124 k( 243) = ( 0.3220339 0.1859264 0.1314698), wk = 0.0022124 k( 244) = ( 0.3305085 0.1908192 0.1349295), wk = 0.0022124 k( 245) = ( 0.3389831 0.1957120 0.1383893), wk = 0.0022124 k( 246) = ( 0.3474576 0.2006048 0.1418490), wk = 0.0022124 k( 247) = ( 0.3559322 0.2054976 0.1453087), wk = 0.0022124 k( 248) = ( 0.3644068 0.2103904 0.1487684), wk = 0.0022124 k( 249) = ( 0.3728814 0.2152832 0.1522282), wk = 0.0022124 k( 250) = ( 0.3813559 0.2201759 0.1556879), wk = 0.0022124 k( 251) = ( 0.3898305 0.2250687 0.1591476), wk = 0.0022124 k( 252) = ( 0.3983051 0.2299615 0.1626074), wk = 0.0022124 k( 253) = ( 0.4067797 0.2348543 0.1660671), wk = 0.0022124 k( 254) = ( 0.4152542 0.2397471 0.1695268), wk = 0.0022124 k( 255) = ( 0.4237288 0.2446399 0.1729866), wk = 0.0022124 k( 256) = ( 0.4322034 0.2495327 0.1764463), wk = 0.0022124 k( 257) = ( 0.4406780 0.2544255 0.1799060), wk = 0.0022124 k( 258) = ( 0.4491525 0.2593183 0.1833658), wk = 0.0022124 k( 259) = ( 0.4576271 0.2642111 0.1868255), wk = 0.0022124 k( 260) = ( 0.4661017 0.2691039 0.1902852), wk = 0.0022124 k( 261) = ( 0.4745763 0.2739967 0.1937450), wk = 0.0022124 k( 262) = ( 0.4830508 0.2788895 0.1972047), wk = 0.0022124 k( 263) = ( 0.4915254 0.2837823 0.2006644), wk = 0.0022124 k( 264) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022124 k( 265) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022124 k( 266) = ( 0.5029762 0.2800836 0.2089842), wk = 0.0022124 k( 267) = ( 0.5059524 0.2714921 0.2138443), wk = 0.0022124 k( 268) = ( 0.5089286 0.2629006 0.2187044), wk = 0.0022124 k( 269) = ( 0.5119048 0.2543091 0.2235645), wk = 0.0022124 k( 270) = ( 0.5148810 0.2457175 0.2284246), wk = 0.0022124 k( 271) = ( 0.5178571 0.2371260 0.2332847), wk = 0.0022124 k( 272) = ( 0.5208333 0.2285345 0.2381448), wk = 0.0022124 k( 273) = ( 0.5238095 0.2199430 0.2430049), wk = 0.0022124 k( 274) = ( 0.5267857 0.2113514 0.2478650), wk = 0.0022124 k( 275) = ( 0.5297619 0.2027599 0.2527251), wk = 0.0022124 k( 276) = ( 0.5327381 0.1941684 0.2575852), wk = 0.0022124 k( 277) = ( 0.5357143 0.1855769 0.2624453), wk = 0.0022124 k( 278) = ( 0.5386905 0.1769854 0.2673054), wk = 0.0022124 k( 279) = ( 0.5416667 0.1683938 0.2721655), wk = 0.0022124 k( 280) = ( 0.5446429 0.1598023 0.2770256), wk = 0.0022124 k( 281) = ( 0.5476190 0.1512108 0.2818857), wk = 0.0022124 k( 282) = ( 0.5505952 0.1426193 0.2867458), wk = 0.0022124 k( 283) = ( 0.5535714 0.1340277 0.2916059), wk = 0.0022124 k( 284) = ( 0.5565476 0.1254362 0.2964660), wk = 0.0022124 k( 285) = ( 0.5595238 0.1168447 0.3013261), wk = 0.0022124 k( 286) = ( 0.5625000 0.1082532 0.3061862), wk = 0.0022124 k( 287) = ( 0.5654762 0.0996617 0.3110463), wk = 0.0022124 k( 288) = ( 0.5684524 0.0910701 0.3159064), wk = 0.0022124 k( 289) = ( 0.5714286 0.0824786 0.3207665), wk = 0.0022124 k( 290) = ( 0.5744048 0.0738871 0.3256266), wk = 0.0022124 k( 291) = ( 0.5773810 0.0652956 0.3304867), wk = 0.0022124 k( 292) = ( 0.5803571 0.0567040 0.3353468), wk = 0.0022124 k( 293) = ( 0.5833333 0.0481125 0.3402069), wk = 0.0022124 k( 294) = ( 0.5863095 0.0395210 0.3450670), wk = 0.0022124 k( 295) = ( 0.5892857 0.0309295 0.3499271), wk = 0.0022124 k( 296) = ( 0.5922619 0.0223380 0.3547872), wk = 0.0022124 k( 297) = ( 0.5952381 0.0137464 0.3596473), wk = 0.0022124 k( 298) = ( 0.5982143 0.0051549 0.3645074), wk = 0.0022124 k( 299) = ( 0.6011905 -0.0034366 0.3693675), wk = 0.0022124 k( 300) = ( 0.6041667 -0.0120281 0.3742276), wk = 0.0022124 k( 301) = ( 0.6071429 -0.0206196 0.3790877), wk = 0.0022124 k( 302) = ( 0.6101190 -0.0292112 0.3839478), wk = 0.0022124 k( 303) = ( 0.6130952 -0.0378027 0.3888079), wk = 0.0022124 k( 304) = ( 0.6160714 -0.0463942 0.3936680), wk = 0.0022124 k( 305) = ( 0.6190476 -0.0549857 0.3985281), wk = 0.0022124 k( 306) = ( 0.6220238 -0.0635773 0.4033882), wk = 0.0022124 k( 307) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022124 k( 308) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022124 k( 309) = ( 0.6200000 -0.0692820 0.4164133), wk = 0.0022124 k( 310) = ( 0.6150000 -0.0663953 0.4245782), wk = 0.0022124 k( 311) = ( 0.6100000 -0.0635085 0.4327432), wk = 0.0022124 k( 312) = ( 0.6050000 -0.0606218 0.4409082), wk = 0.0022124 k( 313) = ( 0.6000000 -0.0577350 0.4490731), wk = 0.0022124 k( 314) = ( 0.5950000 -0.0548483 0.4572381), wk = 0.0022124 k( 315) = ( 0.5900000 -0.0519615 0.4654031), wk = 0.0022124 k( 316) = ( 0.5850000 -0.0490748 0.4735680), wk = 0.0022124 k( 317) = ( 0.5800000 -0.0461880 0.4817330), wk = 0.0022124 k( 318) = ( 0.5750000 -0.0433013 0.4898979), wk = 0.0022124 k( 319) = ( 0.5700000 -0.0404145 0.4980629), wk = 0.0022124 k( 320) = ( 0.5650000 -0.0375278 0.5062279), wk = 0.0022124 k( 321) = ( 0.5600000 -0.0346410 0.5143928), wk = 0.0022124 k( 322) = ( 0.5550000 -0.0317543 0.5225578), wk = 0.0022124 k( 323) = ( 0.5500000 -0.0288675 0.5307228), wk = 0.0022124 k( 324) = ( 0.5450000 -0.0259808 0.5388877), wk = 0.0022124 k( 325) = ( 0.5400000 -0.0230940 0.5470527), wk = 0.0022124 k( 326) = ( 0.5350000 -0.0202073 0.5552177), wk = 0.0022124 k( 327) = ( 0.5300000 -0.0173205 0.5633826), wk = 0.0022124 k( 328) = ( 0.5250000 -0.0144338 0.5715476), wk = 0.0022124 k( 329) = ( 0.5200000 -0.0115470 0.5797126), wk = 0.0022124 k( 330) = ( 0.5150000 -0.0086603 0.5878775), wk = 0.0022124 k( 331) = ( 0.5100000 -0.0057735 0.5960425), wk = 0.0022124 k( 332) = ( 0.5050000 -0.0028868 0.6042075), wk = 0.0022124 k( 333) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022124 k( 334) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022124 k( 335) = ( 0.5000000 0.0058913 0.6040408), wk = 0.0022124 k( 336) = ( 0.5000000 0.0117827 0.5957092), wk = 0.0022124 k( 337) = ( 0.5000000 0.0176740 0.5873776), wk = 0.0022124 k( 338) = ( 0.5000000 0.0235653 0.5790460), wk = 0.0022124 k( 339) = ( 0.5000000 0.0294566 0.5707145), wk = 0.0022124 k( 340) = ( 0.5000000 0.0353480 0.5623829), wk = 0.0022124 k( 341) = ( 0.5000000 0.0412393 0.5540512), wk = 0.0022124 k( 342) = ( 0.5000000 0.0471306 0.5457196), wk = 0.0022124 k( 343) = ( 0.5000000 0.0530220 0.5373881), wk = 0.0022124 k( 344) = ( 0.5000000 0.0589133 0.5290565), wk = 0.0022124 k( 345) = ( 0.5000000 0.0648046 0.5207249), wk = 0.0022124 k( 346) = ( 0.5000000 0.0706960 0.5123933), wk = 0.0022124 k( 347) = ( 0.5000000 0.0765873 0.5040617), wk = 0.0022124 k( 348) = ( 0.5000000 0.0824786 0.4957301), wk = 0.0022124 k( 349) = ( 0.5000000 0.0883699 0.4873985), wk = 0.0022124 k( 350) = ( 0.5000000 0.0942613 0.4790669), wk = 0.0022124 k( 351) = ( 0.5000000 0.1001526 0.4707353), wk = 0.0022124 k( 352) = ( 0.5000000 0.1060439 0.4624037), wk = 0.0022124 k( 353) = ( 0.5000000 0.1119353 0.4540721), wk = 0.0022124 k( 354) = ( 0.5000000 0.1178266 0.4457405), wk = 0.0022124 k( 355) = ( 0.5000000 0.1237179 0.4374089), wk = 0.0022124 k( 356) = ( 0.5000000 0.1296092 0.4290773), wk = 0.0022124 k( 357) = ( 0.5000000 0.1355006 0.4207457), wk = 0.0022124 k( 358) = ( 0.5000000 0.1413919 0.4124141), wk = 0.0022124 k( 359) = ( 0.5000000 0.1472832 0.4040825), wk = 0.0022124 k( 360) = ( 0.5000000 0.1531746 0.3957509), wk = 0.0022124 k( 361) = ( 0.5000000 0.1590659 0.3874193), wk = 0.0022124 k( 362) = ( 0.5000000 0.1649572 0.3790877), wk = 0.0022124 k( 363) = ( 0.5000000 0.1708485 0.3707561), wk = 0.0022124 k( 364) = ( 0.5000000 0.1767399 0.3624245), wk = 0.0022124 k( 365) = ( 0.5000000 0.1826312 0.3540929), wk = 0.0022124 k( 366) = ( 0.5000000 0.1885225 0.3457613), wk = 0.0022124 k( 367) = ( 0.5000000 0.1944139 0.3374297), wk = 0.0022124 k( 368) = ( 0.5000000 0.2003052 0.3290981), wk = 0.0022124 k( 369) = ( 0.5000000 0.2061965 0.3207665), wk = 0.0022124 k( 370) = ( 0.5000000 0.2120879 0.3124349), wk = 0.0022124 k( 371) = ( 0.5000000 0.2179792 0.3041033), wk = 0.0022124 k( 372) = ( 0.5000000 0.2238705 0.2957717), wk = 0.0022124 k( 373) = ( 0.5000000 0.2297618 0.2874401), wk = 0.0022124 k( 374) = ( 0.5000000 0.2356532 0.2791085), wk = 0.0022124 k( 375) = ( 0.5000000 0.2415445 0.2707769), wk = 0.0022124 k( 376) = ( 0.5000000 0.2474358 0.2624453), wk = 0.0022124 k( 377) = ( 0.5000000 0.2533272 0.2541137), wk = 0.0022124 k( 378) = ( 0.5000000 0.2592185 0.2457821), wk = 0.0022124 k( 379) = ( 0.5000000 0.2651098 0.2374505), wk = 0.0022124 k( 380) = ( 0.5000000 0.2710011 0.2291189), wk = 0.0022124 k( 381) = ( 0.5000000 0.2768925 0.2207873), wk = 0.0022124 k( 382) = ( 0.5000000 0.2827838 0.2124557), wk = 0.0022124 k( 383) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022124 k( 384) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022124 k( 385) = ( 0.4970238 0.2869568 0.2138443), wk = 0.0022124 k( 386) = ( 0.4940476 0.2852385 0.2235645), wk = 0.0022124 k( 387) = ( 0.4910714 0.2835202 0.2332847), wk = 0.0022124 k( 388) = ( 0.4880952 0.2818019 0.2430049), wk = 0.0022124 k( 389) = ( 0.4851190 0.2800836 0.2527251), wk = 0.0022124 k( 390) = ( 0.4821429 0.2783653 0.2624453), wk = 0.0022124 k( 391) = ( 0.4791667 0.2766470 0.2721655), wk = 0.0022124 k( 392) = ( 0.4761905 0.2749287 0.2818857), wk = 0.0022124 k( 393) = ( 0.4732143 0.2732104 0.2916059), wk = 0.0022124 k( 394) = ( 0.4702381 0.2714921 0.3013261), wk = 0.0022124 k( 395) = ( 0.4672619 0.2697738 0.3110463), wk = 0.0022124 k( 396) = ( 0.4642857 0.2680555 0.3207665), wk = 0.0022124 k( 397) = ( 0.4613095 0.2663372 0.3304867), wk = 0.0022124 k( 398) = ( 0.4583333 0.2646189 0.3402069), wk = 0.0022124 k( 399) = ( 0.4553571 0.2629006 0.3499271), wk = 0.0022124 k( 400) = ( 0.4523810 0.2611823 0.3596473), wk = 0.0022124 k( 401) = ( 0.4494048 0.2594640 0.3693675), wk = 0.0022124 k( 402) = ( 0.4464286 0.2577457 0.3790877), wk = 0.0022124 k( 403) = ( 0.4434524 0.2560274 0.3888079), wk = 0.0022124 k( 404) = ( 0.4404762 0.2543090 0.3985281), wk = 0.0022124 k( 405) = ( 0.4375000 0.2525907 0.4082483), wk = 0.0022124 k( 406) = ( 0.4345238 0.2508724 0.4179685), wk = 0.0022124 k( 407) = ( 0.4315476 0.2491541 0.4276887), wk = 0.0022124 k( 408) = ( 0.4285714 0.2474358 0.4374089), wk = 0.0022124 k( 409) = ( 0.4255952 0.2457175 0.4471291), wk = 0.0022124 k( 410) = ( 0.4226190 0.2439992 0.4568493), wk = 0.0022124 k( 411) = ( 0.4196429 0.2422809 0.4665695), wk = 0.0022124 k( 412) = ( 0.4166667 0.2405626 0.4762897), wk = 0.0022124 k( 413) = ( 0.4136905 0.2388443 0.4860099), wk = 0.0022124 k( 414) = ( 0.4107143 0.2371260 0.4957301), wk = 0.0022124 k( 415) = ( 0.4077381 0.2354077 0.5054503), wk = 0.0022124 k( 416) = ( 0.4047619 0.2336894 0.5151705), wk = 0.0022124 k( 417) = ( 0.4017857 0.2319711 0.5248907), wk = 0.0022124 k( 418) = ( 0.3988095 0.2302528 0.5346109), wk = 0.0022124 k( 419) = ( 0.3958333 0.2285345 0.5443311), wk = 0.0022124 k( 420) = ( 0.3928571 0.2268162 0.5540512), wk = 0.0022124 k( 421) = ( 0.3898810 0.2250979 0.5637715), wk = 0.0022124 k( 422) = ( 0.3869048 0.2233796 0.5734917), wk = 0.0022124 k( 423) = ( 0.3839286 0.2216613 0.5832118), wk = 0.0022124 k( 424) = ( 0.3809524 0.2199430 0.5929320), wk = 0.0022124 k( 425) = ( 0.3779762 0.2182247 0.6026522), wk = 0.0022124 k( 426) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022124 k( 427) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022124 k( 428) = ( 0.6200000 -0.0808290 0.4082483), wk = 0.0022124 k( 429) = ( 0.6150000 -0.0894893 0.4082483), wk = 0.0022124 k( 430) = ( 0.6100000 -0.0981495 0.4082483), wk = 0.0022124 k( 431) = ( 0.6050000 -0.1068098 0.4082483), wk = 0.0022124 k( 432) = ( 0.6000000 -0.1154701 0.4082483), wk = 0.0022124 k( 433) = ( 0.5950000 -0.1241303 0.4082483), wk = 0.0022124 k( 434) = ( 0.5900000 -0.1327906 0.4082483), wk = 0.0022124 k( 435) = ( 0.5850000 -0.1414508 0.4082483), wk = 0.0022124 k( 436) = ( 0.5800000 -0.1501111 0.4082483), wk = 0.0022124 k( 437) = ( 0.5750000 -0.1587713 0.4082483), wk = 0.0022124 k( 438) = ( 0.5700000 -0.1674316 0.4082483), wk = 0.0022124 k( 439) = ( 0.5650000 -0.1760918 0.4082483), wk = 0.0022124 k( 440) = ( 0.5600000 -0.1847521 0.4082483), wk = 0.0022124 k( 441) = ( 0.5550000 -0.1934123 0.4082483), wk = 0.0022124 k( 442) = ( 0.5500000 -0.2020726 0.4082483), wk = 0.0022124 k( 443) = ( 0.5450000 -0.2107328 0.4082483), wk = 0.0022124 k( 444) = ( 0.5400000 -0.2193931 0.4082483), wk = 0.0022124 k( 445) = ( 0.5350000 -0.2280534 0.4082483), wk = 0.0022124 k( 446) = ( 0.5300000 -0.2367136 0.4082483), wk = 0.0022124 k( 447) = ( 0.5250000 -0.2453739 0.4082483), wk = 0.0022124 k( 448) = ( 0.5200000 -0.2540341 0.4082483), wk = 0.0022124 k( 449) = ( 0.5150000 -0.2626944 0.4082483), wk = 0.0022124 k( 450) = ( 0.5100000 -0.2713546 0.4082483), wk = 0.0022124 k( 451) = ( 0.5050000 -0.2800149 0.4082483), wk = 0.0022124 k( 452) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022124 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 2) = ( 0.0073529 -0.0000000 0.0073529), wk = 0.0022124 k( 3) = ( 0.0147059 -0.0000000 0.0147059), wk = 0.0022124 k( 4) = ( 0.0220588 0.0000000 0.0220588), wk = 0.0022124 k( 5) = ( 0.0294118 -0.0000000 0.0294118), wk = 0.0022124 k( 6) = ( 0.0367647 0.0000000 0.0367647), wk = 0.0022124 k( 7) = ( 0.0441177 0.0000000 0.0441177), wk = 0.0022124 k( 8) = ( 0.0514706 -0.0000000 0.0514706), wk = 0.0022124 k( 9) = ( 0.0588235 -0.0000000 0.0588235), wk = 0.0022124 k( 10) = ( 0.0661765 0.0000000 0.0661765), wk = 0.0022124 k( 11) = ( 0.0735294 0.0000000 0.0735294), wk = 0.0022124 k( 12) = ( 0.0808824 0.0000000 0.0808824), wk = 0.0022124 k( 13) = ( 0.0882353 0.0000000 0.0882353), wk = 0.0022124 k( 14) = ( 0.0955882 -0.0000000 0.0955882), wk = 0.0022124 k( 15) = ( 0.1029412 -0.0000000 0.1029412), wk = 0.0022124 k( 16) = ( 0.1102941 -0.0000000 0.1102941), wk = 0.0022124 k( 17) = ( 0.1176471 -0.0000000 0.1176471), wk = 0.0022124 k( 18) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0022124 k( 19) = ( 0.1323529 0.0000000 0.1323529), wk = 0.0022124 k( 20) = ( 0.1397059 0.0000000 0.1397059), wk = 0.0022124 k( 21) = ( 0.1470588 0.0000000 0.1470588), wk = 0.0022124 k( 22) = ( 0.1544118 -0.0000000 0.1544118), wk = 0.0022124 k( 23) = ( 0.1617647 0.0000000 0.1617647), wk = 0.0022124 k( 24) = ( 0.1691177 -0.0000000 0.1691177), wk = 0.0022124 k( 25) = ( 0.1764706 0.0000000 0.1764706), wk = 0.0022124 k( 26) = ( 0.1838235 -0.0000000 0.1838235), wk = 0.0022124 k( 27) = ( 0.1911765 -0.0000000 0.1911765), wk = 0.0022124 k( 28) = ( 0.1985294 -0.0000000 0.1985294), wk = 0.0022124 k( 29) = ( 0.2058823 -0.0000000 0.2058823), wk = 0.0022124 k( 30) = ( 0.2132353 -0.0000000 0.2132353), wk = 0.0022124 k( 31) = ( 0.2205882 -0.0000000 0.2205882), wk = 0.0022124 k( 32) = ( 0.2279412 -0.0000000 0.2279412), wk = 0.0022124 k( 33) = ( 0.2352941 -0.0000000 0.2352941), wk = 0.0022124 k( 34) = ( 0.2426471 -0.0000000 0.2426471), wk = 0.0022124 k( 35) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0022124 k( 36) = ( 0.2573529 0.0000000 0.2573529), wk = 0.0022124 k( 37) = ( 0.2647059 0.0000000 0.2647059), wk = 0.0022124 k( 38) = ( 0.2720588 -0.0000000 0.2720588), wk = 0.0022124 k( 39) = ( 0.2794118 0.0000000 0.2794118), wk = 0.0022124 k( 40) = ( 0.2867647 -0.0000000 0.2867647), wk = 0.0022124 k( 41) = ( 0.2941177 0.0000000 0.2941177), wk = 0.0022124 k( 42) = ( 0.3014706 0.0000000 0.3014706), wk = 0.0022124 k( 43) = ( 0.3088235 0.0000000 0.3088235), wk = 0.0022124 k( 44) = ( 0.3161765 -0.0000000 0.3161765), wk = 0.0022124 k( 45) = ( 0.3235294 -0.0000000 0.3235294), wk = 0.0022124 k( 46) = ( 0.3308823 -0.0000000 0.3308823), wk = 0.0022124 k( 47) = ( 0.3382353 0.0000000 0.3382353), wk = 0.0022124 k( 48) = ( 0.3455882 -0.0000000 0.3455882), wk = 0.0022124 k( 49) = ( 0.3529412 0.0000000 0.3529412), wk = 0.0022124 k( 50) = ( 0.3602941 -0.0000000 0.3602941), wk = 0.0022124 k( 51) = ( 0.3676471 -0.0000000 0.3676471), wk = 0.0022124 k( 52) = ( 0.3750000 -0.0000000 0.3750000), wk = 0.0022124 k( 53) = ( 0.3823529 -0.0000000 0.3823529), wk = 0.0022124 k( 54) = ( 0.3897059 0.0000000 0.3897059), wk = 0.0022124 k( 55) = ( 0.3970588 -0.0000000 0.3970588), wk = 0.0022124 k( 56) = ( 0.4044118 -0.0000000 0.4044118), wk = 0.0022124 k( 57) = ( 0.4117647 -0.0000000 0.4117647), wk = 0.0022124 k( 58) = ( 0.4191177 -0.0000000 0.4191177), wk = 0.0022124 k( 59) = ( 0.4264706 -0.0000000 0.4264706), wk = 0.0022124 k( 60) = ( 0.4338235 -0.0000000 0.4338235), wk = 0.0022124 k( 61) = ( 0.4411765 -0.0000000 0.4411765), wk = 0.0022124 k( 62) = ( 0.4485294 0.0000000 0.4485294), wk = 0.0022124 k( 63) = ( 0.4558823 -0.0000000 0.4558823), wk = 0.0022124 k( 64) = ( 0.4632353 -0.0000000 0.4632353), wk = 0.0022124 k( 65) = ( 0.4705882 -0.0000000 0.4705882), wk = 0.0022124 k( 66) = ( 0.4779412 -0.0000000 0.4779412), wk = 0.0022124 k( 67) = ( 0.4852941 -0.0000000 0.4852941), wk = 0.0022124 k( 68) = ( 0.4926471 -0.0000000 0.4926471), wk = 0.0022124 k( 69) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022124 k( 70) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022124 k( 71) = ( 0.5000000 0.0073529 0.5073529), wk = 0.0022124 k( 72) = ( 0.5000000 0.0147059 0.5147059), wk = 0.0022124 k( 73) = ( 0.5000000 0.0220588 0.5220588), wk = 0.0022124 k( 74) = ( 0.5000000 0.0294118 0.5294118), wk = 0.0022124 k( 75) = ( 0.5000000 0.0367647 0.5367647), wk = 0.0022124 k( 76) = ( 0.5000000 0.0441176 0.5441177), wk = 0.0022124 k( 77) = ( 0.5000000 0.0514706 0.5514706), wk = 0.0022124 k( 78) = ( 0.5000000 0.0588235 0.5588235), wk = 0.0022124 k( 79) = ( 0.5000000 0.0661765 0.5661765), wk = 0.0022124 k( 80) = ( 0.5000000 0.0735294 0.5735294), wk = 0.0022124 k( 81) = ( 0.5000000 0.0808823 0.5808823), wk = 0.0022124 k( 82) = ( 0.5000000 0.0882353 0.5882353), wk = 0.0022124 k( 83) = ( 0.5000000 0.0955882 0.5955882), wk = 0.0022124 k( 84) = ( 0.5000000 0.1029412 0.6029412), wk = 0.0022124 k( 85) = ( 0.5000000 0.1102941 0.6102941), wk = 0.0022124 k( 86) = ( 0.5000000 0.1176471 0.6176471), wk = 0.0022124 k( 87) = ( 0.5000000 0.1250000 0.6250000), wk = 0.0022124 k( 88) = ( 0.5000000 0.1323529 0.6323529), wk = 0.0022124 k( 89) = ( 0.5000000 0.1397059 0.6397059), wk = 0.0022124 k( 90) = ( 0.5000000 0.1470588 0.6470588), wk = 0.0022124 k( 91) = ( 0.5000000 0.1544118 0.6544118), wk = 0.0022124 k( 92) = ( 0.5000000 0.1617647 0.6617647), wk = 0.0022124 k( 93) = ( 0.5000000 0.1691177 0.6691177), wk = 0.0022124 k( 94) = ( 0.5000000 0.1764706 0.6764706), wk = 0.0022124 k( 95) = ( 0.5000000 0.1838235 0.6838235), wk = 0.0022124 k( 96) = ( 0.5000000 0.1911765 0.6911765), wk = 0.0022124 k( 97) = ( 0.5000000 0.1985294 0.6985294), wk = 0.0022124 k( 98) = ( 0.5000000 0.2058823 0.7058823), wk = 0.0022124 k( 99) = ( 0.5000000 0.2132353 0.7132353), wk = 0.0022124 k( 100) = ( 0.5000000 0.2205882 0.7205882), wk = 0.0022124 k( 101) = ( 0.5000000 0.2279412 0.7279412), wk = 0.0022124 k( 102) = ( 0.5000000 0.2352941 0.7352941), wk = 0.0022124 k( 103) = ( 0.5000000 0.2426471 0.7426471), wk = 0.0022124 k( 104) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022124 k( 105) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022124 k( 106) = ( 0.4950000 0.2550000 0.7500000), wk = 0.0022124 k( 107) = ( 0.4900000 0.2600000 0.7500000), wk = 0.0022124 k( 108) = ( 0.4850000 0.2650000 0.7500000), wk = 0.0022124 k( 109) = ( 0.4800000 0.2700000 0.7500000), wk = 0.0022124 k( 110) = ( 0.4750000 0.2750000 0.7500000), wk = 0.0022124 k( 111) = ( 0.4700000 0.2800000 0.7500000), wk = 0.0022124 k( 112) = ( 0.4650000 0.2850000 0.7500000), wk = 0.0022124 k( 113) = ( 0.4600000 0.2900000 0.7500000), wk = 0.0022124 k( 114) = ( 0.4550000 0.2950000 0.7500000), wk = 0.0022124 k( 115) = ( 0.4500000 0.3000000 0.7500000), wk = 0.0022124 k( 116) = ( 0.4450000 0.3050000 0.7500000), wk = 0.0022124 k( 117) = ( 0.4400000 0.3100000 0.7500000), wk = 0.0022124 k( 118) = ( 0.4350000 0.3150000 0.7500000), wk = 0.0022124 k( 119) = ( 0.4300000 0.3200000 0.7500000), wk = 0.0022124 k( 120) = ( 0.4250000 0.3250000 0.7500000), wk = 0.0022124 k( 121) = ( 0.4200000 0.3300000 0.7500000), wk = 0.0022124 k( 122) = ( 0.4150000 0.3350000 0.7500000), wk = 0.0022124 k( 123) = ( 0.4100000 0.3400000 0.7500000), wk = 0.0022124 k( 124) = ( 0.4050000 0.3450000 0.7500000), wk = 0.0022124 k( 125) = ( 0.4000000 0.3500000 0.7500000), wk = 0.0022124 k( 126) = ( 0.3950000 0.3550000 0.7500000), wk = 0.0022124 k( 127) = ( 0.3900000 0.3600000 0.7500000), wk = 0.0022124 k( 128) = ( 0.3850000 0.3650000 0.7500000), wk = 0.0022124 k( 129) = ( 0.3800000 0.3700000 0.7500000), wk = 0.0022124 k( 130) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022124 k( 131) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022124 k( 132) = ( 0.3698630 0.3698630 0.7397260), wk = 0.0022124 k( 133) = ( 0.3647260 0.3647260 0.7294521), wk = 0.0022124 k( 134) = ( 0.3595890 0.3595890 0.7191781), wk = 0.0022124 k( 135) = ( 0.3544521 0.3544521 0.7089041), wk = 0.0022124 k( 136) = ( 0.3493151 0.3493151 0.6986301), wk = 0.0022124 k( 137) = ( 0.3441781 0.3441781 0.6883562), wk = 0.0022124 k( 138) = ( 0.3390411 0.3390411 0.6780822), wk = 0.0022124 k( 139) = ( 0.3339041 0.3339041 0.6678082), wk = 0.0022124 k( 140) = ( 0.3287671 0.3287671 0.6575343), wk = 0.0022124 k( 141) = ( 0.3236301 0.3236301 0.6472603), wk = 0.0022124 k( 142) = ( 0.3184932 0.3184932 0.6369863), wk = 0.0022124 k( 143) = ( 0.3133562 0.3133562 0.6267123), wk = 0.0022124 k( 144) = ( 0.3082192 0.3082192 0.6164384), wk = 0.0022124 k( 145) = ( 0.3030822 0.3030822 0.6061644), wk = 0.0022124 k( 146) = ( 0.2979452 0.2979452 0.5958904), wk = 0.0022124 k( 147) = ( 0.2928082 0.2928082 0.5856164), wk = 0.0022124 k( 148) = ( 0.2876712 0.2876712 0.5753425), wk = 0.0022124 k( 149) = ( 0.2825342 0.2825342 0.5650685), wk = 0.0022124 k( 150) = ( 0.2773973 0.2773973 0.5547945), wk = 0.0022124 k( 151) = ( 0.2722603 0.2722603 0.5445205), wk = 0.0022124 k( 152) = ( 0.2671233 0.2671233 0.5342466), wk = 0.0022124 k( 153) = ( 0.2619863 0.2619863 0.5239726), wk = 0.0022124 k( 154) = ( 0.2568493 0.2568493 0.5136986), wk = 0.0022124 k( 155) = ( 0.2517123 0.2517123 0.5034247), wk = 0.0022124 k( 156) = ( 0.2465753 0.2465753 0.4931507), wk = 0.0022124 k( 157) = ( 0.2414384 0.2414384 0.4828767), wk = 0.0022124 k( 158) = ( 0.2363014 0.2363014 0.4726027), wk = 0.0022124 k( 159) = ( 0.2311644 0.2311644 0.4623288), wk = 0.0022124 k( 160) = ( 0.2260274 0.2260274 0.4520548), wk = 0.0022124 k( 161) = ( 0.2208904 0.2208904 0.4417808), wk = 0.0022124 k( 162) = ( 0.2157534 0.2157534 0.4315068), wk = 0.0022124 k( 163) = ( 0.2106164 0.2106164 0.4212329), wk = 0.0022124 k( 164) = ( 0.2054795 0.2054795 0.4109589), wk = 0.0022124 k( 165) = ( 0.2003425 0.2003425 0.4006849), wk = 0.0022124 k( 166) = ( 0.1952055 0.1952055 0.3904110), wk = 0.0022124 k( 167) = ( 0.1900685 0.1900685 0.3801370), wk = 0.0022124 k( 168) = ( 0.1849315 0.1849315 0.3698630), wk = 0.0022124 k( 169) = ( 0.1797945 0.1797945 0.3595890), wk = 0.0022124 k( 170) = ( 0.1746575 0.1746575 0.3493151), wk = 0.0022124 k( 171) = ( 0.1695205 0.1695206 0.3390411), wk = 0.0022124 k( 172) = ( 0.1643836 0.1643836 0.3287671), wk = 0.0022124 k( 173) = ( 0.1592466 0.1592466 0.3184932), wk = 0.0022124 k( 174) = ( 0.1541096 0.1541096 0.3082192), wk = 0.0022124 k( 175) = ( 0.1489726 0.1489726 0.2979452), wk = 0.0022124 k( 176) = ( 0.1438356 0.1438356 0.2876712), wk = 0.0022124 k( 177) = ( 0.1386986 0.1386986 0.2773973), wk = 0.0022124 k( 178) = ( 0.1335616 0.1335616 0.2671233), wk = 0.0022124 k( 179) = ( 0.1284247 0.1284247 0.2568493), wk = 0.0022124 k( 180) = ( 0.1232877 0.1232877 0.2465753), wk = 0.0022124 k( 181) = ( 0.1181507 0.1181507 0.2363014), wk = 0.0022124 k( 182) = ( 0.1130137 0.1130137 0.2260274), wk = 0.0022124 k( 183) = ( 0.1078767 0.1078767 0.2157534), wk = 0.0022124 k( 184) = ( 0.1027397 0.1027397 0.2054795), wk = 0.0022124 k( 185) = ( 0.0976027 0.0976027 0.1952055), wk = 0.0022124 k( 186) = ( 0.0924657 0.0924658 0.1849315), wk = 0.0022124 k( 187) = ( 0.0873288 0.0873288 0.1746575), wk = 0.0022124 k( 188) = ( 0.0821918 0.0821918 0.1643836), wk = 0.0022124 k( 189) = ( 0.0770548 0.0770548 0.1541096), wk = 0.0022124 k( 190) = ( 0.0719178 0.0719178 0.1438356), wk = 0.0022124 k( 191) = ( 0.0667808 0.0667808 0.1335616), wk = 0.0022124 k( 192) = ( 0.0616438 0.0616438 0.1232877), wk = 0.0022124 k( 193) = ( 0.0565068 0.0565068 0.1130137), wk = 0.0022124 k( 194) = ( 0.0513699 0.0513699 0.1027397), wk = 0.0022124 k( 195) = ( 0.0462329 0.0462329 0.0924658), wk = 0.0022124 k( 196) = ( 0.0410959 0.0410959 0.0821918), wk = 0.0022124 k( 197) = ( 0.0359589 0.0359589 0.0719178), wk = 0.0022124 k( 198) = ( 0.0308219 0.0308219 0.0616438), wk = 0.0022124 k( 199) = ( 0.0256849 0.0256849 0.0513699), wk = 0.0022124 k( 200) = ( 0.0205479 0.0205480 0.0410959), wk = 0.0022124 k( 201) = ( 0.0154110 0.0154110 0.0308219), wk = 0.0022124 k( 202) = ( 0.0102740 0.0102740 0.0205479), wk = 0.0022124 k( 203) = ( 0.0051370 0.0051370 0.0102740), wk = 0.0022124 k( 204) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 205) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022124 k( 206) = ( 0.0084746 0.0084746 0.0084746), wk = 0.0022124 k( 207) = ( 0.0169491 0.0169492 0.0169492), wk = 0.0022124 k( 208) = ( 0.0254237 0.0254237 0.0254237), wk = 0.0022124 k( 209) = ( 0.0338983 0.0338983 0.0338983), wk = 0.0022124 k( 210) = ( 0.0423729 0.0423729 0.0423729), wk = 0.0022124 k( 211) = ( 0.0508475 0.0508475 0.0508475), wk = 0.0022124 k( 212) = ( 0.0593220 0.0593220 0.0593220), wk = 0.0022124 k( 213) = ( 0.0677966 0.0677966 0.0677966), wk = 0.0022124 k( 214) = ( 0.0762712 0.0762712 0.0762712), wk = 0.0022124 k( 215) = ( 0.0847458 0.0847458 0.0847458), wk = 0.0022124 k( 216) = ( 0.0932203 0.0932203 0.0932203), wk = 0.0022124 k( 217) = ( 0.1016949 0.1016949 0.1016949), wk = 0.0022124 k( 218) = ( 0.1101695 0.1101695 0.1101695), wk = 0.0022124 k( 219) = ( 0.1186441 0.1186441 0.1186441), wk = 0.0022124 k( 220) = ( 0.1271186 0.1271186 0.1271186), wk = 0.0022124 k( 221) = ( 0.1355932 0.1355932 0.1355932), wk = 0.0022124 k( 222) = ( 0.1440678 0.1440678 0.1440678), wk = 0.0022124 k( 223) = ( 0.1525424 0.1525424 0.1525424), wk = 0.0022124 k( 224) = ( 0.1610169 0.1610169 0.1610170), wk = 0.0022124 k( 225) = ( 0.1694915 0.1694915 0.1694915), wk = 0.0022124 k( 226) = ( 0.1779661 0.1779661 0.1779661), wk = 0.0022124 k( 227) = ( 0.1864407 0.1864407 0.1864407), wk = 0.0022124 k( 228) = ( 0.1949153 0.1949153 0.1949153), wk = 0.0022124 k( 229) = ( 0.2033898 0.2033898 0.2033898), wk = 0.0022124 k( 230) = ( 0.2118644 0.2118644 0.2118644), wk = 0.0022124 k( 231) = ( 0.2203390 0.2203390 0.2203390), wk = 0.0022124 k( 232) = ( 0.2288136 0.2288136 0.2288136), wk = 0.0022124 k( 233) = ( 0.2372881 0.2372881 0.2372881), wk = 0.0022124 k( 234) = ( 0.2457627 0.2457627 0.2457627), wk = 0.0022124 k( 235) = ( 0.2542373 0.2542373 0.2542373), wk = 0.0022124 k( 236) = ( 0.2627119 0.2627119 0.2627119), wk = 0.0022124 k( 237) = ( 0.2711864 0.2711864 0.2711864), wk = 0.0022124 k( 238) = ( 0.2796610 0.2796610 0.2796610), wk = 0.0022124 k( 239) = ( 0.2881356 0.2881356 0.2881356), wk = 0.0022124 k( 240) = ( 0.2966102 0.2966102 0.2966102), wk = 0.0022124 k( 241) = ( 0.3050848 0.3050848 0.3050848), wk = 0.0022124 k( 242) = ( 0.3135593 0.3135593 0.3135593), wk = 0.0022124 k( 243) = ( 0.3220339 0.3220339 0.3220339), wk = 0.0022124 k( 244) = ( 0.3305085 0.3305085 0.3305085), wk = 0.0022124 k( 245) = ( 0.3389831 0.3389831 0.3389831), wk = 0.0022124 k( 246) = ( 0.3474576 0.3474576 0.3474576), wk = 0.0022124 k( 247) = ( 0.3559322 0.3559322 0.3559322), wk = 0.0022124 k( 248) = ( 0.3644068 0.3644068 0.3644068), wk = 0.0022124 k( 249) = ( 0.3728814 0.3728814 0.3728814), wk = 0.0022124 k( 250) = ( 0.3813559 0.3813559 0.3813559), wk = 0.0022124 k( 251) = ( 0.3898305 0.3898305 0.3898305), wk = 0.0022124 k( 252) = ( 0.3983051 0.3983051 0.3983051), wk = 0.0022124 k( 253) = ( 0.4067797 0.4067797 0.4067797), wk = 0.0022124 k( 254) = ( 0.4152542 0.4152542 0.4152542), wk = 0.0022124 k( 255) = ( 0.4237288 0.4237288 0.4237288), wk = 0.0022124 k( 256) = ( 0.4322034 0.4322034 0.4322034), wk = 0.0022124 k( 257) = ( 0.4406780 0.4406780 0.4406780), wk = 0.0022124 k( 258) = ( 0.4491525 0.4491525 0.4491525), wk = 0.0022124 k( 259) = ( 0.4576271 0.4576271 0.4576271), wk = 0.0022124 k( 260) = ( 0.4661017 0.4661017 0.4661017), wk = 0.0022124 k( 261) = ( 0.4745763 0.4745763 0.4745763), wk = 0.0022124 k( 262) = ( 0.4830508 0.4830509 0.4830509), wk = 0.0022124 k( 263) = ( 0.4915254 0.4915254 0.4915254), wk = 0.0022124 k( 264) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022124 k( 265) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022124 k( 266) = ( 0.5029762 0.4940476 0.5029762), wk = 0.0022124 k( 267) = ( 0.5059524 0.4880952 0.5059524), wk = 0.0022124 k( 268) = ( 0.5089286 0.4821429 0.5089286), wk = 0.0022124 k( 269) = ( 0.5119048 0.4761905 0.5119048), wk = 0.0022124 k( 270) = ( 0.5148810 0.4702381 0.5148810), wk = 0.0022124 k( 271) = ( 0.5178571 0.4642857 0.5178571), wk = 0.0022124 k( 272) = ( 0.5208333 0.4583333 0.5208333), wk = 0.0022124 k( 273) = ( 0.5238095 0.4523810 0.5238095), wk = 0.0022124 k( 274) = ( 0.5267857 0.4464286 0.5267857), wk = 0.0022124 k( 275) = ( 0.5297619 0.4404762 0.5297619), wk = 0.0022124 k( 276) = ( 0.5327381 0.4345238 0.5327381), wk = 0.0022124 k( 277) = ( 0.5357143 0.4285714 0.5357143), wk = 0.0022124 k( 278) = ( 0.5386905 0.4226191 0.5386905), wk = 0.0022124 k( 279) = ( 0.5416667 0.4166667 0.5416667), wk = 0.0022124 k( 280) = ( 0.5446429 0.4107143 0.5446429), wk = 0.0022124 k( 281) = ( 0.5476190 0.4047619 0.5476191), wk = 0.0022124 k( 282) = ( 0.5505952 0.3988095 0.5505952), wk = 0.0022124 k( 283) = ( 0.5535714 0.3928571 0.5535714), wk = 0.0022124 k( 284) = ( 0.5565476 0.3869048 0.5565476), wk = 0.0022124 k( 285) = ( 0.5595238 0.3809524 0.5595238), wk = 0.0022124 k( 286) = ( 0.5625000 0.3750000 0.5625000), wk = 0.0022124 k( 287) = ( 0.5654762 0.3690476 0.5654762), wk = 0.0022124 k( 288) = ( 0.5684524 0.3630952 0.5684524), wk = 0.0022124 k( 289) = ( 0.5714286 0.3571429 0.5714286), wk = 0.0022124 k( 290) = ( 0.5744048 0.3511905 0.5744048), wk = 0.0022124 k( 291) = ( 0.5773810 0.3452381 0.5773810), wk = 0.0022124 k( 292) = ( 0.5803571 0.3392857 0.5803571), wk = 0.0022124 k( 293) = ( 0.5833333 0.3333333 0.5833333), wk = 0.0022124 k( 294) = ( 0.5863095 0.3273810 0.5863095), wk = 0.0022124 k( 295) = ( 0.5892857 0.3214286 0.5892857), wk = 0.0022124 k( 296) = ( 0.5922619 0.3154762 0.5922619), wk = 0.0022124 k( 297) = ( 0.5952381 0.3095238 0.5952381), wk = 0.0022124 k( 298) = ( 0.5982143 0.3035714 0.5982143), wk = 0.0022124 k( 299) = ( 0.6011905 0.2976190 0.6011905), wk = 0.0022124 k( 300) = ( 0.6041667 0.2916667 0.6041667), wk = 0.0022124 k( 301) = ( 0.6071429 0.2857143 0.6071429), wk = 0.0022124 k( 302) = ( 0.6101190 0.2797619 0.6101190), wk = 0.0022124 k( 303) = ( 0.6130952 0.2738095 0.6130952), wk = 0.0022124 k( 304) = ( 0.6160714 0.2678571 0.6160714), wk = 0.0022124 k( 305) = ( 0.6190476 0.2619048 0.6190476), wk = 0.0022124 k( 306) = ( 0.6220238 0.2559524 0.6220238), wk = 0.0022124 k( 307) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022124 k( 308) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022124 k( 309) = ( 0.6200000 0.2500000 0.6300000), wk = 0.0022124 k( 310) = ( 0.6150000 0.2500000 0.6350000), wk = 0.0022124 k( 311) = ( 0.6100000 0.2500000 0.6400000), wk = 0.0022124 k( 312) = ( 0.6050000 0.2500000 0.6450000), wk = 0.0022124 k( 313) = ( 0.6000000 0.2500000 0.6500000), wk = 0.0022124 k( 314) = ( 0.5950000 0.2500000 0.6550000), wk = 0.0022124 k( 315) = ( 0.5900000 0.2500000 0.6600000), wk = 0.0022124 k( 316) = ( 0.5850000 0.2500000 0.6650000), wk = 0.0022124 k( 317) = ( 0.5800000 0.2500000 0.6700000), wk = 0.0022124 k( 318) = ( 0.5750000 0.2500000 0.6750000), wk = 0.0022124 k( 319) = ( 0.5700000 0.2500000 0.6800000), wk = 0.0022124 k( 320) = ( 0.5650000 0.2500000 0.6850000), wk = 0.0022124 k( 321) = ( 0.5600000 0.2500000 0.6900000), wk = 0.0022124 k( 322) = ( 0.5550000 0.2500000 0.6950000), wk = 0.0022124 k( 323) = ( 0.5500000 0.2500000 0.7000000), wk = 0.0022124 k( 324) = ( 0.5450000 0.2500000 0.7050000), wk = 0.0022124 k( 325) = ( 0.5400000 0.2500000 0.7100000), wk = 0.0022124 k( 326) = ( 0.5350000 0.2500000 0.7150000), wk = 0.0022124 k( 327) = ( 0.5300000 0.2500000 0.7200000), wk = 0.0022124 k( 328) = ( 0.5250000 0.2500000 0.7250000), wk = 0.0022124 k( 329) = ( 0.5200000 0.2500000 0.7300000), wk = 0.0022124 k( 330) = ( 0.5150000 0.2500000 0.7350000), wk = 0.0022124 k( 331) = ( 0.5100000 0.2500000 0.7400000), wk = 0.0022124 k( 332) = ( 0.5050000 0.2500000 0.7450000), wk = 0.0022124 k( 333) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022124 k( 334) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022124 k( 335) = ( 0.5000000 0.2551020 0.7448980), wk = 0.0022124 k( 336) = ( 0.5000000 0.2602041 0.7397959), wk = 0.0022124 k( 337) = ( 0.5000000 0.2653061 0.7346939), wk = 0.0022124 k( 338) = ( 0.5000000 0.2704082 0.7295918), wk = 0.0022124 k( 339) = ( 0.5000000 0.2755102 0.7244898), wk = 0.0022124 k( 340) = ( 0.5000000 0.2806122 0.7193878), wk = 0.0022124 k( 341) = ( 0.5000000 0.2857143 0.7142857), wk = 0.0022124 k( 342) = ( 0.5000000 0.2908163 0.7091837), wk = 0.0022124 k( 343) = ( 0.5000000 0.2959184 0.7040816), wk = 0.0022124 k( 344) = ( 0.5000000 0.3010204 0.6989796), wk = 0.0022124 k( 345) = ( 0.5000000 0.3061224 0.6938775), wk = 0.0022124 k( 346) = ( 0.5000000 0.3112245 0.6887755), wk = 0.0022124 k( 347) = ( 0.5000000 0.3163265 0.6836735), wk = 0.0022124 k( 348) = ( 0.5000000 0.3214286 0.6785714), wk = 0.0022124 k( 349) = ( 0.5000000 0.3265306 0.6734694), wk = 0.0022124 k( 350) = ( 0.5000000 0.3316327 0.6683674), wk = 0.0022124 k( 351) = ( 0.5000000 0.3367347 0.6632653), wk = 0.0022124 k( 352) = ( 0.5000000 0.3418367 0.6581633), wk = 0.0022124 k( 353) = ( 0.5000000 0.3469388 0.6530612), wk = 0.0022124 k( 354) = ( 0.5000000 0.3520408 0.6479592), wk = 0.0022124 k( 355) = ( 0.5000000 0.3571429 0.6428571), wk = 0.0022124 k( 356) = ( 0.5000000 0.3622449 0.6377551), wk = 0.0022124 k( 357) = ( 0.5000000 0.3673469 0.6326531), wk = 0.0022124 k( 358) = ( 0.5000000 0.3724490 0.6275510), wk = 0.0022124 k( 359) = ( 0.5000000 0.3775510 0.6224490), wk = 0.0022124 k( 360) = ( 0.5000000 0.3826531 0.6173469), wk = 0.0022124 k( 361) = ( 0.5000000 0.3877551 0.6122449), wk = 0.0022124 k( 362) = ( 0.5000000 0.3928571 0.6071429), wk = 0.0022124 k( 363) = ( 0.5000000 0.3979592 0.6020408), wk = 0.0022124 k( 364) = ( 0.5000000 0.4030612 0.5969388), wk = 0.0022124 k( 365) = ( 0.5000000 0.4081633 0.5918367), wk = 0.0022124 k( 366) = ( 0.5000000 0.4132653 0.5867347), wk = 0.0022124 k( 367) = ( 0.5000000 0.4183674 0.5816327), wk = 0.0022124 k( 368) = ( 0.5000000 0.4234694 0.5765306), wk = 0.0022124 k( 369) = ( 0.5000000 0.4285714 0.5714286), wk = 0.0022124 k( 370) = ( 0.5000000 0.4336735 0.5663265), wk = 0.0022124 k( 371) = ( 0.5000000 0.4387755 0.5612245), wk = 0.0022124 k( 372) = ( 0.5000000 0.4438775 0.5561225), wk = 0.0022124 k( 373) = ( 0.5000000 0.4489796 0.5510204), wk = 0.0022124 k( 374) = ( 0.5000000 0.4540816 0.5459184), wk = 0.0022124 k( 375) = ( 0.5000000 0.4591837 0.5408163), wk = 0.0022124 k( 376) = ( 0.5000000 0.4642857 0.5357143), wk = 0.0022124 k( 377) = ( 0.5000000 0.4693878 0.5306122), wk = 0.0022124 k( 378) = ( 0.5000000 0.4744898 0.5255102), wk = 0.0022124 k( 379) = ( 0.5000000 0.4795918 0.5204082), wk = 0.0022124 k( 380) = ( 0.5000000 0.4846939 0.5153061), wk = 0.0022124 k( 381) = ( 0.5000000 0.4897959 0.5102041), wk = 0.0022124 k( 382) = ( 0.5000000 0.4948980 0.5051020), wk = 0.0022124 k( 383) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022124 k( 384) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022124 k( 385) = ( 0.4970238 0.4970238 0.5059524), wk = 0.0022124 k( 386) = ( 0.4940476 0.4940476 0.5119048), wk = 0.0022124 k( 387) = ( 0.4910714 0.4910714 0.5178571), wk = 0.0022124 k( 388) = ( 0.4880952 0.4880952 0.5238095), wk = 0.0022124 k( 389) = ( 0.4851190 0.4851190 0.5297619), wk = 0.0022124 k( 390) = ( 0.4821429 0.4821429 0.5357143), wk = 0.0022124 k( 391) = ( 0.4791667 0.4791667 0.5416667), wk = 0.0022124 k( 392) = ( 0.4761905 0.4761905 0.5476191), wk = 0.0022124 k( 393) = ( 0.4732143 0.4732143 0.5535714), wk = 0.0022124 k( 394) = ( 0.4702381 0.4702381 0.5595238), wk = 0.0022124 k( 395) = ( 0.4672619 0.4672619 0.5654762), wk = 0.0022124 k( 396) = ( 0.4642857 0.4642857 0.5714286), wk = 0.0022124 k( 397) = ( 0.4613095 0.4613095 0.5773810), wk = 0.0022124 k( 398) = ( 0.4583333 0.4583333 0.5833333), wk = 0.0022124 k( 399) = ( 0.4553571 0.4553571 0.5892857), wk = 0.0022124 k( 400) = ( 0.4523810 0.4523810 0.5952381), wk = 0.0022124 k( 401) = ( 0.4494048 0.4494048 0.6011905), wk = 0.0022124 k( 402) = ( 0.4464286 0.4464286 0.6071429), wk = 0.0022124 k( 403) = ( 0.4434524 0.4434524 0.6130952), wk = 0.0022124 k( 404) = ( 0.4404762 0.4404762 0.6190476), wk = 0.0022124 k( 405) = ( 0.4375000 0.4375000 0.6250000), wk = 0.0022124 k( 406) = ( 0.4345238 0.4345238 0.6309524), wk = 0.0022124 k( 407) = ( 0.4315476 0.4315476 0.6369048), wk = 0.0022124 k( 408) = ( 0.4285714 0.4285714 0.6428571), wk = 0.0022124 k( 409) = ( 0.4255952 0.4255952 0.6488095), wk = 0.0022124 k( 410) = ( 0.4226190 0.4226191 0.6547619), wk = 0.0022124 k( 411) = ( 0.4196429 0.4196429 0.6607143), wk = 0.0022124 k( 412) = ( 0.4166667 0.4166667 0.6666667), wk = 0.0022124 k( 413) = ( 0.4136905 0.4136905 0.6726190), wk = 0.0022124 k( 414) = ( 0.4107143 0.4107143 0.6785714), wk = 0.0022124 k( 415) = ( 0.4077381 0.4077381 0.6845238), wk = 0.0022124 k( 416) = ( 0.4047619 0.4047619 0.6904762), wk = 0.0022124 k( 417) = ( 0.4017857 0.4017857 0.6964286), wk = 0.0022124 k( 418) = ( 0.3988095 0.3988095 0.7023810), wk = 0.0022124 k( 419) = ( 0.3958333 0.3958333 0.7083333), wk = 0.0022124 k( 420) = ( 0.3928571 0.3928571 0.7142857), wk = 0.0022124 k( 421) = ( 0.3898810 0.3898810 0.7202381), wk = 0.0022124 k( 422) = ( 0.3869048 0.3869048 0.7261905), wk = 0.0022124 k( 423) = ( 0.3839286 0.3839286 0.7321429), wk = 0.0022124 k( 424) = ( 0.3809524 0.3809524 0.7380952), wk = 0.0022124 k( 425) = ( 0.3779762 0.3779762 0.7440476), wk = 0.0022124 k( 426) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022124 k( 427) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022124 k( 428) = ( 0.6200000 0.2400000 0.6200000), wk = 0.0022124 k( 429) = ( 0.6150000 0.2300000 0.6150000), wk = 0.0022124 k( 430) = ( 0.6100000 0.2200000 0.6100000), wk = 0.0022124 k( 431) = ( 0.6050000 0.2100000 0.6050000), wk = 0.0022124 k( 432) = ( 0.6000000 0.2000000 0.6000000), wk = 0.0022124 k( 433) = ( 0.5950000 0.1900000 0.5950000), wk = 0.0022124 k( 434) = ( 0.5900000 0.1800000 0.5900000), wk = 0.0022124 k( 435) = ( 0.5850000 0.1700000 0.5850000), wk = 0.0022124 k( 436) = ( 0.5800000 0.1600000 0.5800000), wk = 0.0022124 k( 437) = ( 0.5750000 0.1500000 0.5750000), wk = 0.0022124 k( 438) = ( 0.5700000 0.1400000 0.5700000), wk = 0.0022124 k( 439) = ( 0.5650000 0.1300000 0.5650000), wk = 0.0022124 k( 440) = ( 0.5600000 0.1200000 0.5600000), wk = 0.0022124 k( 441) = ( 0.5550000 0.1100000 0.5550000), wk = 0.0022124 k( 442) = ( 0.5500000 0.1000000 0.5500000), wk = 0.0022124 k( 443) = ( 0.5450000 0.0900000 0.5450000), wk = 0.0022124 k( 444) = ( 0.5400000 0.0800000 0.5400000), wk = 0.0022124 k( 445) = ( 0.5350000 0.0700000 0.5350000), wk = 0.0022124 k( 446) = ( 0.5300000 0.0600000 0.5300000), wk = 0.0022124 k( 447) = ( 0.5250000 0.0500000 0.5250000), wk = 0.0022124 k( 448) = ( 0.5200000 0.0400000 0.5200000), wk = 0.0022124 k( 449) = ( 0.5150000 0.0300000 0.5150000), wk = 0.0022124 k( 450) = ( 0.5100000 0.0200000 0.5100000), wk = 0.0022124 k( 451) = ( 0.5050000 0.0100000 0.5050000), wk = 0.0022124 k( 452) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022124 Dense grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 162, 20) NL pseudopotentials 0.05 Mb ( 81, 42) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 655) G-vector shells 0.00 Mb ( 220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 162, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 42, 2, 20) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./Li2O.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.1 secs Computing kpt #: 2 total cpu time spent up to now is 1.2 secs Computing kpt #: 3 total cpu time spent up to now is 1.3 secs Computing kpt #: 4 total cpu time spent up to now is 1.3 secs Computing kpt #: 5 total cpu time spent up to now is 1.4 secs Computing kpt #: 6 total cpu time spent up to now is 1.5 secs Computing kpt #: 7 total cpu time spent up to now is 1.6 secs Computing kpt #: 8 total cpu time spent up to now is 1.7 secs Computing kpt #: 9 total cpu time spent up to now is 1.8 secs Computing kpt #: 10 total cpu time spent up to now is 1.9 secs Computing kpt #: 11 total cpu time spent up to now is 1.9 secs Computing kpt #: 12 total cpu time spent up to now is 2.0 secs Computing kpt #: 13 total cpu time spent up to now is 2.1 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.4 secs Computing kpt #: 17 total cpu time spent up to now is 2.5 secs Computing kpt #: 18 total cpu time spent up to now is 2.6 secs Computing kpt #: 19 total cpu time spent up to now is 2.7 secs Computing kpt #: 20 total cpu time spent up to now is 2.8 secs Computing kpt #: 21 total cpu time spent up to now is 2.9 secs Computing kpt #: 22 total cpu time spent up to now is 2.9 secs Computing kpt #: 23 total cpu time spent up to now is 3.0 secs Computing kpt #: 24 total cpu time spent up to now is 3.1 secs Computing kpt #: 25 total cpu time spent up to now is 3.2 secs Computing kpt #: 26 total cpu time spent up to now is 3.3 secs Computing kpt #: 27 total cpu time spent up to now is 3.4 secs Computing kpt #: 28 total cpu time spent up to now is 3.5 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 4.0 secs Computing kpt #: 33 total cpu time spent up to now is 4.1 secs Computing kpt #: 34 total cpu time spent up to now is 4.2 secs Computing kpt #: 35 total cpu time spent up to now is 4.3 secs Computing kpt #: 36 total cpu time spent up to now is 4.4 secs Computing kpt #: 37 total cpu time spent up to now is 4.5 secs Computing kpt #: 38 total cpu time spent up to now is 4.6 secs Computing kpt #: 39 total cpu time spent up to now is 4.7 secs Computing kpt #: 40 total cpu time spent up to now is 4.8 secs Computing kpt #: 41 total cpu time spent up to now is 4.9 secs Computing kpt #: 42 total cpu time spent up to now is 5.0 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.4 secs Computing kpt #: 48 total cpu time spent up to now is 5.5 secs Computing kpt #: 49 total cpu time spent up to now is 5.6 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 5.9 secs Computing kpt #: 53 total cpu time spent up to now is 6.0 secs Computing kpt #: 54 total cpu time spent up to now is 6.1 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.5 secs Computing kpt #: 60 total cpu time spent up to now is 6.6 secs Computing kpt #: 61 total cpu time spent up to now is 6.7 secs Computing kpt #: 62 total cpu time spent up to now is 6.8 secs Computing kpt #: 63 total cpu time spent up to now is 6.9 secs Computing kpt #: 64 total cpu time spent up to now is 7.0 secs Computing kpt #: 65 total cpu time spent up to now is 7.1 secs Computing kpt #: 66 total cpu time spent up to now is 7.2 secs Computing kpt #: 67 total cpu time spent up to now is 7.3 secs Computing kpt #: 68 total cpu time spent up to now is 7.4 secs Computing kpt #: 69 total cpu time spent up to now is 7.4 secs Computing kpt #: 70 total cpu time spent up to now is 7.5 secs Computing kpt #: 71 total cpu time spent up to now is 7.6 secs Computing kpt #: 72 total cpu time spent up to now is 7.7 secs Computing kpt #: 73 total cpu time spent up to now is 7.8 secs Computing kpt #: 74 total cpu time spent up to now is 7.9 secs Computing kpt #: 75 total cpu time spent up to now is 8.0 secs Computing kpt #: 76 total cpu time spent up to now is 8.1 secs Computing kpt #: 77 total cpu time spent up to now is 8.1 secs Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.3 secs Computing kpt #: 80 total cpu time spent up to now is 8.4 secs Computing kpt #: 81 total cpu time spent up to now is 8.5 secs Computing kpt #: 82 total cpu time spent up to now is 8.6 secs Computing kpt #: 83 total cpu time spent up to now is 8.7 secs Computing kpt #: 84 total cpu time spent up to now is 8.8 secs Computing kpt #: 85 total cpu time spent up to now is 8.9 secs Computing kpt #: 86 total cpu time spent up to now is 9.0 secs Computing kpt #: 87 total cpu time spent up to now is 9.0 secs Computing kpt #: 88 total cpu time spent up to now is 9.1 secs Computing kpt #: 89 total cpu time spent up to now is 9.2 secs Computing kpt #: 90 total cpu time spent up to now is 9.3 secs Computing kpt #: 91 total cpu time spent up to now is 9.4 secs Computing kpt #: 92 total cpu time spent up to now is 9.5 secs Computing kpt #: 93 total cpu time spent up to now is 9.6 secs Computing kpt #: 94 total cpu time spent up to now is 9.7 secs Computing kpt #: 95 total cpu time spent up to now is 9.8 secs Computing kpt #: 96 total cpu time spent up to now is 9.9 secs Computing kpt #: 97 total cpu time spent up to now is 10.0 secs Computing kpt #: 98 total cpu time spent up to now is 10.0 secs Computing kpt #: 99 total cpu time spent up to now is 10.1 secs Computing kpt #: 100 total cpu time spent up to now is 10.2 secs Computing kpt #: 101 total cpu time spent up to now is 10.3 secs Computing kpt #: 102 total cpu time spent up to now is 10.4 secs Computing kpt #: 103 total cpu time spent up to now is 10.5 secs Computing kpt #: 104 total cpu time spent up to now is 10.6 secs Computing kpt #: 105 total cpu time spent up to now is 10.7 secs Computing kpt #: 106 total cpu time spent up to now is 10.8 secs Computing kpt #: 107 total cpu time spent up to now is 10.8 secs Computing kpt #: 108 total cpu time spent up to now is 10.9 secs Computing kpt #: 109 total cpu time spent up to now is 11.0 secs Computing kpt #: 110 total cpu time spent up to now is 11.1 secs Computing kpt #: 111 total cpu time spent up to now is 11.2 secs Computing kpt #: 112 total cpu time spent up to now is 11.3 secs Computing kpt #: 113 total cpu time spent up to now is 11.4 secs Computing kpt #: 114 total cpu time spent up to now is 11.5 secs Computing kpt #: 115 total cpu time spent up to now is 11.6 secs Computing kpt #: 116 total cpu time spent up to now is 11.7 secs Computing kpt #: 117 total cpu time spent up to now is 11.8 secs Computing kpt #: 118 total cpu time spent up to now is 11.9 secs Computing kpt #: 119 total cpu time spent up to now is 12.0 secs Computing kpt #: 120 total cpu time spent up to now is 12.1 secs Computing kpt #: 121 total cpu time spent up to now is 12.1 secs Computing kpt #: 122 total cpu time spent up to now is 12.2 secs Computing kpt #: 123 total cpu time spent up to now is 12.3 secs Computing kpt #: 124 total cpu time spent up to now is 12.4 secs Computing kpt #: 125 total cpu time spent up to now is 12.5 secs Computing kpt #: 126 total cpu time spent up to now is 12.6 secs Computing kpt #: 127 total cpu time spent up to now is 12.7 secs Computing kpt #: 128 total cpu time spent up to now is 12.8 secs Computing kpt #: 129 total cpu time spent up to now is 12.9 secs Computing kpt #: 130 total cpu time spent up to now is 12.9 secs Computing kpt #: 131 total cpu time spent up to now is 13.0 secs Computing kpt #: 132 total cpu time spent up to now is 13.1 secs Computing kpt #: 133 total cpu time spent up to now is 13.2 secs Computing kpt #: 134 total cpu time spent up to now is 13.3 secs Computing kpt #: 135 total cpu time spent up to now is 13.4 secs Computing kpt #: 136 total cpu time spent up to now is 13.5 secs Computing kpt #: 137 total cpu time spent up to now is 13.6 secs Computing kpt #: 138 total cpu time spent up to now is 13.7 secs Computing kpt #: 139 total cpu time spent up to now is 13.7 secs Computing kpt #: 140 total cpu time spent up to now is 13.8 secs Computing kpt #: 141 total cpu time spent up to now is 13.9 secs Computing kpt #: 142 total cpu time spent up to now is 14.0 secs Computing kpt #: 143 total cpu time spent up to now is 14.1 secs Computing kpt #: 144 total cpu time spent up to now is 14.2 secs Computing kpt #: 145 total cpu time spent up to now is 14.3 secs Computing kpt #: 146 total cpu time spent up to now is 14.4 secs Computing kpt #: 147 total cpu time spent up to now is 14.4 secs Computing kpt #: 148 total cpu time spent up to now is 14.5 secs Computing kpt #: 149 total cpu time spent up to now is 14.6 secs Computing kpt #: 150 total cpu time spent up to now is 14.7 secs Computing kpt #: 151 total cpu time spent up to now is 14.8 secs Computing kpt #: 152 total cpu time spent up to now is 14.9 secs Computing kpt #: 153 total cpu time spent up to now is 15.0 secs Computing kpt #: 154 total cpu time spent up to now is 15.1 secs Computing kpt #: 155 total cpu time spent up to now is 15.2 secs Computing kpt #: 156 total cpu time spent up to now is 15.3 secs Computing kpt #: 157 total cpu time spent up to now is 15.3 secs Computing kpt #: 158 total cpu time spent up to now is 15.4 secs Computing kpt #: 159 total cpu time spent up to now is 15.5 secs Computing kpt #: 160 total cpu time spent up to now is 15.6 secs Computing kpt #: 161 total cpu time spent up to now is 15.7 secs Computing kpt #: 162 total cpu time spent up to now is 15.8 secs Computing kpt #: 163 total cpu time spent up to now is 15.9 secs Computing kpt #: 164 total cpu time spent up to now is 16.0 secs Computing kpt #: 165 total cpu time spent up to now is 16.1 secs Computing kpt #: 166 total cpu time spent up to now is 16.3 secs Computing kpt #: 167 total cpu time spent up to now is 16.4 secs Computing kpt #: 168 total cpu time spent up to now is 16.5 secs Computing kpt #: 169 total cpu time spent up to now is 16.6 secs Computing kpt #: 170 total cpu time spent up to now is 16.7 secs Computing kpt #: 171 total cpu time spent up to now is 16.9 secs Computing kpt #: 172 total cpu time spent up to now is 17.0 secs Computing kpt #: 173 total cpu time spent up to now is 17.1 secs Computing kpt #: 174 total cpu time spent up to now is 17.2 secs Computing kpt #: 175 total cpu time spent up to now is 17.3 secs Computing kpt #: 176 total cpu time spent up to now is 17.4 secs Computing kpt #: 177 total cpu time spent up to now is 17.5 secs Computing kpt #: 178 total cpu time spent up to now is 17.6 secs Computing kpt #: 179 total cpu time spent up to now is 17.6 secs Computing kpt #: 180 total cpu time spent up to now is 17.7 secs Computing kpt #: 181 total cpu time spent up to now is 17.8 secs Computing kpt #: 182 total cpu time spent up to now is 17.9 secs Computing kpt #: 183 total cpu time spent up to now is 18.0 secs Computing kpt #: 184 total cpu time spent up to now is 18.1 secs Computing kpt #: 185 total cpu time spent up to now is 18.2 secs Computing kpt #: 186 total cpu time spent up to now is 18.3 secs Computing kpt #: 187 total cpu time spent up to now is 18.3 secs Computing kpt #: 188 total cpu time spent up to now is 18.4 secs Computing kpt #: 189 total cpu time spent up to now is 18.5 secs Computing kpt #: 190 total cpu time spent up to now is 18.6 secs Computing kpt #: 191 total cpu time spent up to now is 18.7 secs Computing kpt #: 192 total cpu time spent up to now is 18.8 secs Computing kpt #: 193 total cpu time spent up to now is 18.9 secs Computing kpt #: 194 total cpu time spent up to now is 19.0 secs Computing kpt #: 195 total cpu time spent up to now is 19.0 secs Computing kpt #: 196 total cpu time spent up to now is 19.1 secs Computing kpt #: 197 total cpu time spent up to now is 19.2 secs Computing kpt #: 198 total cpu time spent up to now is 19.3 secs Computing kpt #: 199 total cpu time spent up to now is 19.4 secs Computing kpt #: 200 total cpu time spent up to now is 19.5 secs Computing kpt #: 201 total cpu time spent up to now is 19.6 secs Computing kpt #: 202 total cpu time spent up to now is 19.6 secs Computing kpt #: 203 total cpu time spent up to now is 19.7 secs Computing kpt #: 204 total cpu time spent up to now is 19.8 secs Computing kpt #: 205 total cpu time spent up to now is 19.9 secs Computing kpt #: 206 total cpu time spent up to now is 20.0 secs Computing kpt #: 207 total cpu time spent up to now is 20.1 secs Computing kpt #: 208 total cpu time spent up to now is 20.1 secs Computing kpt #: 209 total cpu time spent up to now is 20.2 secs Computing kpt #: 210 total cpu time spent up to now is 20.3 secs Computing kpt #: 211 total cpu time spent up to now is 20.4 secs Computing kpt #: 212 total cpu time spent up to now is 20.5 secs Computing kpt #: 213 total cpu time spent up to now is 20.6 secs Computing kpt #: 214 total cpu time spent up to now is 20.7 secs Computing kpt #: 215 total cpu time spent up to now is 20.7 secs Computing kpt #: 216 total cpu time spent up to now is 20.8 secs Computing kpt #: 217 total cpu time spent up to now is 20.9 secs Computing kpt #: 218 total cpu time spent up to now is 21.0 secs Computing kpt #: 219 total cpu time spent up to now is 21.1 secs Computing kpt #: 220 total cpu time spent up to now is 21.2 secs Computing kpt #: 221 total cpu time spent up to now is 21.3 secs Computing kpt #: 222 total cpu time spent up to now is 21.4 secs Computing kpt #: 223 total cpu time spent up to now is 21.5 secs Computing kpt #: 224 total cpu time spent up to now is 21.5 secs Computing kpt #: 225 total cpu time spent up to now is 21.6 secs Computing kpt #: 226 total cpu time spent up to now is 21.7 secs Computing kpt #: 227 total cpu time spent up to now is 21.8 secs Computing kpt #: 228 total cpu time spent up to now is 21.9 secs Computing kpt #: 229 total cpu time spent up to now is 22.0 secs Computing kpt #: 230 total cpu time spent up to now is 22.1 secs Computing kpt #: 231 total cpu time spent up to now is 22.2 secs Computing kpt #: 232 total cpu time spent up to now is 22.3 secs Computing kpt #: 233 total cpu time spent up to now is 22.4 secs Computing kpt #: 234 total cpu time spent up to now is 22.5 secs Computing kpt #: 235 total cpu time spent up to now is 22.6 secs Computing kpt #: 236 total cpu time spent up to now is 22.7 secs Computing kpt #: 237 total cpu time spent up to now is 22.8 secs Computing kpt #: 238 total cpu time spent up to now is 22.9 secs Computing kpt #: 239 total cpu time spent up to now is 23.0 secs Computing kpt #: 240 total cpu time spent up to now is 23.1 secs Computing kpt #: 241 total cpu time spent up to now is 23.2 secs Computing kpt #: 242 total cpu time spent up to now is 23.2 secs Computing kpt #: 243 total cpu time spent up to now is 23.3 secs Computing kpt #: 244 total cpu time spent up to now is 23.4 secs Computing kpt #: 245 total cpu time spent up to now is 23.5 secs Computing kpt #: 246 total cpu time spent up to now is 23.6 secs Computing kpt #: 247 total cpu time spent up to now is 23.7 secs Computing kpt #: 248 total cpu time spent up to now is 23.8 secs Computing kpt #: 249 total cpu time spent up to now is 23.9 secs Computing kpt #: 250 total cpu time spent up to now is 24.0 secs Computing kpt #: 251 total cpu time spent up to now is 24.1 secs Computing kpt #: 252 total cpu time spent up to now is 24.2 secs Computing kpt #: 253 total cpu time spent up to now is 24.3 secs Computing kpt #: 254 total cpu time spent up to now is 24.3 secs Computing kpt #: 255 total cpu time spent up to now is 24.4 secs Computing kpt #: 256 total cpu time spent up to now is 24.5 secs Computing kpt #: 257 total cpu time spent up to now is 24.6 secs Computing kpt #: 258 total cpu time spent up to now is 24.7 secs Computing kpt #: 259 total cpu time spent up to now is 24.8 secs Computing kpt #: 260 total cpu time spent up to now is 24.8 secs Computing kpt #: 261 total cpu time spent up to now is 24.9 secs Computing kpt #: 262 total cpu time spent up to now is 25.0 secs Computing kpt #: 263 total cpu time spent up to now is 25.1 secs Computing kpt #: 264 total cpu time spent up to now is 25.2 secs Computing kpt #: 265 total cpu time spent up to now is 25.3 secs Computing kpt #: 266 total cpu time spent up to now is 25.4 secs Computing kpt #: 267 total cpu time spent up to now is 25.4 secs Computing kpt #: 268 total cpu time spent up to now is 25.5 secs Computing kpt #: 269 total cpu time spent up to now is 25.6 secs Computing kpt #: 270 total cpu time spent up to now is 25.7 secs Computing kpt #: 271 total cpu time spent up to now is 25.8 secs Computing kpt #: 272 total cpu time spent up to now is 25.9 secs Computing kpt #: 273 total cpu time spent up to now is 26.0 secs Computing kpt #: 274 total cpu time spent up to now is 26.1 secs Computing kpt #: 275 total cpu time spent up to now is 26.2 secs Computing kpt #: 276 total cpu time spent up to now is 26.3 secs Computing kpt #: 277 total cpu time spent up to now is 26.4 secs Computing kpt #: 278 total cpu time spent up to now is 26.6 secs Computing kpt #: 279 total cpu time spent up to now is 26.7 secs Computing kpt #: 280 total cpu time spent up to now is 26.9 secs Computing kpt #: 281 total cpu time spent up to now is 27.0 secs Computing kpt #: 282 total cpu time spent up to now is 27.2 secs Computing kpt #: 283 total cpu time spent up to now is 27.3 secs Computing kpt #: 284 total cpu time spent up to now is 27.5 secs Computing kpt #: 285 total cpu time spent up to now is 27.6 secs Computing kpt #: 286 total cpu time spent up to now is 27.8 secs Computing kpt #: 287 total cpu time spent up to now is 27.9 secs Computing kpt #: 288 total cpu time spent up to now is 28.1 secs Computing kpt #: 289 total cpu time spent up to now is 28.2 secs Computing kpt #: 290 total cpu time spent up to now is 28.3 secs Computing kpt #: 291 total cpu time spent up to now is 28.4 secs Computing kpt #: 292 total cpu time spent up to now is 28.5 secs Computing kpt #: 293 total cpu time spent up to now is 28.6 secs Computing kpt #: 294 total cpu time spent up to now is 28.7 secs Computing kpt #: 295 total cpu time spent up to now is 28.8 secs Computing kpt #: 296 total cpu time spent up to now is 28.9 secs Computing kpt #: 297 total cpu time spent up to now is 29.0 secs Computing kpt #: 298 total cpu time spent up to now is 29.1 secs Computing kpt #: 299 total cpu time spent up to now is 29.2 secs Computing kpt #: 300 total cpu time spent up to now is 29.3 secs Computing kpt #: 301 total cpu time spent up to now is 29.3 secs Computing kpt #: 302 total cpu time spent up to now is 29.4 secs Computing kpt #: 303 total cpu time spent up to now is 29.5 secs Computing kpt #: 304 total cpu time spent up to now is 29.6 secs Computing kpt #: 305 total cpu time spent up to now is 29.7 secs Computing kpt #: 306 total cpu time spent up to now is 29.8 secs Computing kpt #: 307 total cpu time spent up to now is 29.9 secs Computing kpt #: 308 total cpu time spent up to now is 30.0 secs Computing kpt #: 309 total cpu time spent up to now is 30.1 secs Computing kpt #: 310 total cpu time spent up to now is 30.2 secs Computing kpt #: 311 total cpu time spent up to now is 30.3 secs Computing kpt #: 312 total cpu time spent up to now is 30.4 secs Computing kpt #: 313 total cpu time spent up to now is 30.4 secs Computing kpt #: 314 total cpu time spent up to now is 30.5 secs Computing kpt #: 315 total cpu time spent up to now is 30.6 secs Computing kpt #: 316 total cpu time spent up to now is 30.7 secs Computing kpt #: 317 total cpu time spent up to now is 30.8 secs Computing kpt #: 318 total cpu time spent up to now is 30.9 secs Computing kpt #: 319 total cpu time spent up to now is 31.0 secs Computing kpt #: 320 total cpu time spent up to now is 31.1 secs Computing kpt #: 321 total cpu time spent up to now is 31.2 secs Computing kpt #: 322 total cpu time spent up to now is 31.3 secs Computing kpt #: 323 total cpu time spent up to now is 31.3 secs Computing kpt #: 324 total cpu time spent up to now is 31.4 secs Computing kpt #: 325 total cpu time spent up to now is 31.5 secs Computing kpt #: 326 total cpu time spent up to now is 31.6 secs Computing kpt #: 327 total cpu time spent up to now is 31.7 secs Computing kpt #: 328 total cpu time spent up to now is 31.8 secs Computing kpt #: 329 total cpu time spent up to now is 31.9 secs Computing kpt #: 330 total cpu time spent up to now is 32.0 secs Computing kpt #: 331 total cpu time spent up to now is 32.1 secs Computing kpt #: 332 total cpu time spent up to now is 32.2 secs Computing kpt #: 333 total cpu time spent up to now is 32.3 secs Computing kpt #: 334 total cpu time spent up to now is 32.3 secs Computing kpt #: 335 total cpu time spent up to now is 32.4 secs Computing kpt #: 336 total cpu time spent up to now is 32.5 secs Computing kpt #: 337 total cpu time spent up to now is 32.6 secs Computing kpt #: 338 total cpu time spent up to now is 32.7 secs Computing kpt #: 339 total cpu time spent up to now is 32.8 secs Computing kpt #: 340 total cpu time spent up to now is 32.9 secs Computing kpt #: 341 total cpu time spent up to now is 33.0 secs Computing kpt #: 342 total cpu time spent up to now is 33.1 secs Computing kpt #: 343 total cpu time spent up to now is 33.2 secs Computing kpt #: 344 total cpu time spent up to now is 33.3 secs Computing kpt #: 345 total cpu time spent up to now is 33.4 secs Computing kpt #: 346 total cpu time spent up to now is 33.5 secs Computing kpt #: 347 total cpu time spent up to now is 33.6 secs Computing kpt #: 348 total cpu time spent up to now is 33.7 secs Computing kpt #: 349 total cpu time spent up to now is 33.8 secs Computing kpt #: 350 total cpu time spent up to now is 33.9 secs Computing kpt #: 351 total cpu time spent up to now is 34.0 secs Computing kpt #: 352 total cpu time spent up to now is 34.1 secs Computing kpt #: 353 total cpu time spent up to now is 34.2 secs Computing kpt #: 354 total cpu time spent up to now is 34.3 secs Computing kpt #: 355 total cpu time spent up to now is 34.4 secs Computing kpt #: 356 total cpu time spent up to now is 34.5 secs Computing kpt #: 357 total cpu time spent up to now is 34.6 secs Computing kpt #: 358 total cpu time spent up to now is 34.7 secs Computing kpt #: 359 total cpu time spent up to now is 34.8 secs Computing kpt #: 360 total cpu time spent up to now is 34.9 secs Computing kpt #: 361 total cpu time spent up to now is 35.0 secs Computing kpt #: 362 total cpu time spent up to now is 35.1 secs Computing kpt #: 363 total cpu time spent up to now is 35.2 secs Computing kpt #: 364 total cpu time spent up to now is 35.3 secs Computing kpt #: 365 total cpu time spent up to now is 35.4 secs Computing kpt #: 366 total cpu time spent up to now is 35.5 secs Computing kpt #: 367 total cpu time spent up to now is 35.6 secs Computing kpt #: 368 total cpu time spent up to now is 35.8 secs Computing kpt #: 369 total cpu time spent up to now is 35.9 secs Computing kpt #: 370 total cpu time spent up to now is 36.0 secs Computing kpt #: 371 total cpu time spent up to now is 36.1 secs Computing kpt #: 372 total cpu time spent up to now is 36.2 secs Computing kpt #: 373 total cpu time spent up to now is 36.3 secs Computing kpt #: 374 total cpu time spent up to now is 36.4 secs Computing kpt #: 375 total cpu time spent up to now is 36.4 secs Computing kpt #: 376 total cpu time spent up to now is 36.5 secs Computing kpt #: 377 total cpu time spent up to now is 36.6 secs Computing kpt #: 378 total cpu time spent up to now is 36.7 secs Computing kpt #: 379 total cpu time spent up to now is 36.8 secs Computing kpt #: 380 total cpu time spent up to now is 36.9 secs Computing kpt #: 381 total cpu time spent up to now is 37.0 secs Computing kpt #: 382 total cpu time spent up to now is 37.1 secs Computing kpt #: 383 total cpu time spent up to now is 37.1 secs Computing kpt #: 384 total cpu time spent up to now is 37.2 secs Computing kpt #: 385 total cpu time spent up to now is 37.3 secs Computing kpt #: 386 total cpu time spent up to now is 37.4 secs Computing kpt #: 387 total cpu time spent up to now is 37.5 secs Computing kpt #: 388 total cpu time spent up to now is 37.6 secs Computing kpt #: 389 total cpu time spent up to now is 37.7 secs Computing kpt #: 390 total cpu time spent up to now is 37.8 secs Computing kpt #: 391 total cpu time spent up to now is 37.8 secs Computing kpt #: 392 total cpu time spent up to now is 37.9 secs Computing kpt #: 393 total cpu time spent up to now is 38.0 secs Computing kpt #: 394 total cpu time spent up to now is 38.1 secs Computing kpt #: 395 total cpu time spent up to now is 38.2 secs Computing kpt #: 396 total cpu time spent up to now is 38.3 secs Computing kpt #: 397 total cpu time spent up to now is 38.4 secs Computing kpt #: 398 total cpu time spent up to now is 38.5 secs Computing kpt #: 399 total cpu time spent up to now is 38.6 secs Computing kpt #: 400 total cpu time spent up to now is 38.7 secs Computing kpt #: 401 total cpu time spent up to now is 38.8 secs Computing kpt #: 402 total cpu time spent up to now is 38.9 secs Computing kpt #: 403 total cpu time spent up to now is 39.0 secs Computing kpt #: 404 total cpu time spent up to now is 39.1 secs Computing kpt #: 405 total cpu time spent up to now is 39.2 secs Computing kpt #: 406 total cpu time spent up to now is 39.3 secs Computing kpt #: 407 total cpu time spent up to now is 39.5 secs Computing kpt #: 408 total cpu time spent up to now is 39.6 secs Computing kpt #: 409 total cpu time spent up to now is 39.7 secs Computing kpt #: 410 total cpu time spent up to now is 39.8 secs Computing kpt #: 411 total cpu time spent up to now is 39.9 secs Computing kpt #: 412 total cpu time spent up to now is 40.0 secs Computing kpt #: 413 total cpu time spent up to now is 40.0 secs Computing kpt #: 414 total cpu time spent up to now is 40.1 secs Computing kpt #: 415 total cpu time spent up to now is 40.2 secs Computing kpt #: 416 total cpu time spent up to now is 40.3 secs Computing kpt #: 417 total cpu time spent up to now is 40.4 secs Computing kpt #: 418 total cpu time spent up to now is 40.5 secs Computing kpt #: 419 total cpu time spent up to now is 40.6 secs Computing kpt #: 420 total cpu time spent up to now is 40.7 secs Computing kpt #: 421 total cpu time spent up to now is 40.8 secs Computing kpt #: 422 total cpu time spent up to now is 40.9 secs Computing kpt #: 423 total cpu time spent up to now is 41.0 secs Computing kpt #: 424 total cpu time spent up to now is 41.1 secs Computing kpt #: 425 total cpu time spent up to now is 41.2 secs Computing kpt #: 426 total cpu time spent up to now is 41.3 secs Computing kpt #: 427 total cpu time spent up to now is 41.4 secs Computing kpt #: 428 total cpu time spent up to now is 41.5 secs Computing kpt #: 429 total cpu time spent up to now is 41.6 secs Computing kpt #: 430 total cpu time spent up to now is 41.7 secs Computing kpt #: 431 total cpu time spent up to now is 41.7 secs Computing kpt #: 432 total cpu time spent up to now is 41.8 secs Computing kpt #: 433 total cpu time spent up to now is 41.9 secs Computing kpt #: 434 total cpu time spent up to now is 42.0 secs Computing kpt #: 435 total cpu time spent up to now is 42.1 secs Computing kpt #: 436 total cpu time spent up to now is 42.2 secs Computing kpt #: 437 total cpu time spent up to now is 42.3 secs Computing kpt #: 438 total cpu time spent up to now is 42.4 secs Computing kpt #: 439 total cpu time spent up to now is 42.5 secs Computing kpt #: 440 total cpu time spent up to now is 42.5 secs Computing kpt #: 441 total cpu time spent up to now is 42.6 secs Computing kpt #: 442 total cpu time spent up to now is 42.7 secs Computing kpt #: 443 total cpu time spent up to now is 42.8 secs Computing kpt #: 444 total cpu time spent up to now is 42.9 secs Computing kpt #: 445 total cpu time spent up to now is 43.0 secs Computing kpt #: 446 total cpu time spent up to now is 43.1 secs Computing kpt #: 447 total cpu time spent up to now is 43.1 secs Computing kpt #: 448 total cpu time spent up to now is 43.2 secs Computing kpt #: 449 total cpu time spent up to now is 43.3 secs Computing kpt #: 450 total cpu time spent up to now is 43.4 secs Computing kpt #: 451 total cpu time spent up to now is 43.5 secs Computing kpt #: 452 total cpu time spent up to now is 43.6 secs ethr = 8.33E-08, avg # of iterations = 10.0 total cpu time spent up to now is 43.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6926 -12.6926 2.7180 2.7180 2.7511 2.7511 2.7511 2.7511 8.0027 8.0027 14.6881 14.6881 14.6890 14.6890 14.6890 14.6890 k = 0.0074-0.0042 0.0060 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6925 -12.6925 2.7169 2.7169 2.7497 2.7497 2.7502 2.7502 8.0048 8.0048 14.6888 14.6888 14.6895 14.6895 14.6904 14.6904 k = 0.0147-0.0085 0.0120 ( 2891 PWs) bands (ev): -40.2045 -40.2045 -39.8754 -39.8754 -12.6921 -12.6921 2.7135 2.7135 2.7456 2.7456 2.7477 2.7477 8.0111 8.0111 14.6903 14.6903 14.6909 14.6909 14.6950 14.6950 k = 0.0221-0.0127 0.0180 ( 2895 PWs) bands (ev): -40.2041 -40.2041 -39.8756 -39.8756 -12.6914 -12.6914 2.7077 2.7077 2.7390 2.7390 2.7434 2.7434 8.0215 8.0215 14.6927 14.6927 14.6933 14.6933 14.7027 14.7027 k = 0.0294-0.0170 0.0240 ( 2907 PWs) bands (ev): -40.2037 -40.2037 -39.8760 -39.8760 -12.6904 -12.6904 2.6992 2.6992 2.7302 2.7302 2.7375 2.7375 8.0360 8.0360 14.6962 14.6962 14.6967 14.6967 14.7135 14.7135 k = 0.0368-0.0212 0.0300 ( 2915 PWs) bands (ev): -40.2031 -40.2031 -39.8764 -39.8764 -12.6891 -12.6891 2.6876 2.6876 2.7197 2.7197 2.7299 2.7299 8.0543 8.0543 14.7006 14.7006 14.7010 14.7010 14.7275 14.7275 k = 0.0441-0.0255 0.0360 ( 2915 PWs) bands (ev): -40.2024 -40.2024 -39.8770 -39.8770 -12.6876 -12.6876 2.6728 2.6728 2.7079 2.7079 2.7207 2.7207 8.0764 8.0764 14.7060 14.7060 14.7063 14.7063 14.7444 14.7444 k = 0.0515-0.0297 0.0420 ( 2922 PWs) bands (ev): -40.2015 -40.2015 -39.8776 -39.8776 -12.6858 -12.6858 2.6545 2.6545 2.6950 2.6950 2.7099 2.7099 8.1019 8.1019 14.7124 14.7124 14.7126 14.7126 14.7645 14.7645 k = 0.0588-0.0340 0.0480 ( 2922 PWs) bands (ev): -40.2005 -40.2005 -39.8783 -39.8783 -12.6837 -12.6837 2.6331 2.6331 2.6811 2.6811 2.6974 2.6974 8.1307 8.1307 14.7198 14.7198 14.7199 14.7200 14.7876 14.7876 k = 0.0662-0.0382 0.0540 ( 2914 PWs) bands (ev): -40.1993 -40.1993 -39.8792 -39.8792 -12.6814 -12.6814 2.6087 2.6087 2.6661 2.6661 2.6835 2.6835 8.1624 8.1624 14.7283 14.7283 14.7284 14.7284 14.8137 14.8137 k = 0.0735-0.0425 0.0600 ( 2914 PWs) bands (ev): -40.1981 -40.1981 -39.8801 -39.8801 -12.6788 -12.6788 2.5817 2.5817 2.6499 2.6499 2.6681 2.6681 8.1968 8.1968 14.7378 14.7378 14.7380 14.7380 14.8427 14.8427 k = 0.0809-0.0467 0.0660 ( 2914 PWs) bands (ev): -40.1967 -40.1967 -39.8811 -39.8811 -12.6760 -12.6760 2.5524 2.5524 2.6325 2.6325 2.6512 2.6512 8.2335 8.2335 14.7483 14.7483 14.7487 14.7487 14.8748 14.8748 k = 0.0882-0.0509 0.0720 ( 2906 PWs) bands (ev): -40.1952 -40.1952 -39.8822 -39.8822 -12.6729 -12.6729 2.5209 2.5209 2.6139 2.6139 2.6329 2.6329 8.2722 8.2722 14.7600 14.7600 14.7605 14.7605 14.9098 14.9098 k = 0.0956-0.0552 0.0780 ( 2918 PWs) bands (ev): -40.1936 -40.1936 -39.8834 -39.8834 -12.6696 -12.6696 2.4876 2.4876 2.5940 2.5940 2.6133 2.6133 8.3125 8.3125 14.7727 14.7727 14.7734 14.7734 14.9476 14.9476 k = 0.1029-0.0594 0.0841 ( 2918 PWs) bands (ev): -40.1919 -40.1919 -39.8846 -39.8846 -12.6660 -12.6660 2.4527 2.4527 2.5729 2.5729 2.5924 2.5924 8.3541 8.3541 14.7867 14.7867 14.7875 14.7875 14.9884 14.9884 k = 0.1103-0.0637 0.0901 ( 2918 PWs) bands (ev): -40.1900 -40.1900 -39.8860 -39.8860 -12.6622 -12.6622 2.4163 2.4163 2.5507 2.5507 2.5703 2.5703 8.3965 8.3965 14.8017 14.8017 14.8028 14.8028 15.0319 15.0319 k = 0.1176-0.0679 0.0961 ( 2918 PWs) bands (ev): -40.1881 -40.1881 -39.8874 -39.8874 -12.6582 -12.6582 2.3788 2.3788 2.5273 2.5273 2.5470 2.5470 8.4393 8.4393 14.8180 14.8180 14.8193 14.8193 15.0783 15.0783 k = 0.1250-0.0722 0.1021 ( 2918 PWs) bands (ev): -40.1860 -40.1860 -39.8889 -39.8889 -12.6540 -12.6540 2.3402 2.3402 2.5029 2.5029 2.5227 2.5227 8.4821 8.4821 14.8354 14.8354 14.8370 14.8370 15.1274 15.1274 k = 0.1324-0.0764 0.1081 ( 2926 PWs) bands (ev): -40.1839 -40.1839 -39.8905 -39.8905 -12.6496 -12.6496 2.3008 2.3008 2.4775 2.4775 2.4973 2.4973 8.5246 8.5246 14.8541 14.8541 14.8558 14.8558 15.1791 15.1791 k = 0.1397-0.0807 0.1141 ( 2918 PWs) bands (ev): -40.1817 -40.1817 -39.8921 -39.8921 -12.6450 -12.6450 2.2608 2.2608 2.4512 2.4512 2.4710 2.4710 8.5662 8.5662 14.8739 14.8740 14.8759 14.8759 15.2335 15.2335 k = 0.1471-0.0849 0.1201 ( 2918 PWs) bands (ev): -40.1793 -40.1793 -39.8938 -39.8938 -12.6403 -12.6403 2.2203 2.2203 2.4240 2.4240 2.4438 2.4438 8.6066 8.6066 14.8950 14.8950 14.8972 14.8972 15.2905 15.2905 k = 0.1544-0.0891 0.1261 ( 2922 PWs) bands (ev): -40.1769 -40.1769 -39.8955 -39.8955 -12.6353 -12.6353 2.1795 2.1795 2.3960 2.3960 2.4158 2.4158 8.6454 8.6454 14.9173 14.9173 14.9198 14.9198 15.3499 15.3499 k = 0.1618-0.0934 0.1321 ( 2922 PWs) bands (ev): -40.1745 -40.1745 -39.8973 -39.8973 -12.6302 -12.6302 2.1385 2.1385 2.3674 2.3674 2.3870 2.3870 8.6822 8.6822 14.9407 14.9408 14.9435 14.9435 15.4119 15.4119 k = 0.1691-0.0976 0.1381 ( 2922 PWs) bands (ev): -40.1719 -40.1719 -39.8992 -39.8992 -12.6250 -12.6250 2.0975 2.0975 2.3380 2.3380 2.3576 2.3576 8.7165 8.7165 14.9654 14.9654 14.9684 14.9684 15.4761 15.4761 k = 0.1765-0.1019 0.1441 ( 2914 PWs) bands (ev): -40.1692 -40.1692 -39.9011 -39.9011 -12.6196 -12.6196 2.0566 2.0566 2.3081 2.3081 2.3276 2.3276 8.7480 8.7480 14.9912 14.9912 14.9945 14.9945 15.5427 15.5427 k = 0.1838-0.1061 0.1501 ( 2914 PWs) bands (ev): -40.1665 -40.1665 -39.9031 -39.9031 -12.6141 -12.6141 2.0159 2.0159 2.2777 2.2777 2.2971 2.2971 8.7762 8.7762 15.0182 15.0182 15.0217 15.0217 15.6115 15.6115 k = 0.1912-0.1104 0.1561 ( 2898 PWs) bands (ev): -40.1638 -40.1638 -39.9050 -39.9050 -12.6084 -12.6084 1.9756 1.9756 2.2468 2.2468 2.2662 2.2662 8.8010 8.8010 15.0464 15.0464 15.0501 15.0501 15.6824 15.6824 k = 0.1985-0.1146 0.1621 ( 2902 PWs) bands (ev): -40.1610 -40.1610 -39.9070 -39.9070 -12.6027 -12.6027 1.9357 1.9357 2.2156 2.2156 2.2349 2.2349 8.8219 8.8219 15.0756 15.0756 15.0796 15.0796 15.7554 15.7554 k = 0.2059-0.1189 0.1681 ( 2902 PWs) bands (ev): -40.1582 -40.1582 -39.9091 -39.9091 -12.5969 -12.5969 1.8963 1.8963 2.1841 2.1841 2.2033 2.2033 8.8388 8.8388 15.1059 15.1059 15.1102 15.1102 15.8303 15.8303 k = 0.2132-0.1231 0.1741 ( 2898 PWs) bands (ev): -40.1553 -40.1553 -39.9112 -39.9112 -12.5910 -12.5910 1.8576 1.8576 2.1525 2.1525 2.1716 2.1716 8.8513 8.8513 15.1372 15.1372 15.1418 15.1418 15.9071 15.9071 k = 0.2206-0.1274 0.1801 ( 2906 PWs) bands (ev): -40.1524 -40.1524 -39.9133 -39.9133 -12.5850 -12.5850 1.8195 1.8195 2.1206 2.1206 2.1396 2.1396 8.8593 8.8593 15.1695 15.1695 15.1743 15.1743 15.9856 15.9856 k = 0.2279-0.1316 0.1861 ( 2902 PWs) bands (ev): -40.1494 -40.1494 -39.9154 -39.9154 -12.5790 -12.5790 1.7823 1.7823 2.0887 2.0887 2.1076 2.1076 8.8627 8.8627 15.2027 15.2027 15.2079 15.2079 16.0658 16.0658 k = 0.2353-0.1358 0.1921 ( 2902 PWs) bands (ev): -40.1465 -40.1465 -39.9176 -39.9176 -12.5729 -12.5729 1.7459 1.7459 2.0568 2.0568 2.0756 2.0756 8.8614 8.8614 15.2368 15.2368 15.2422 15.2422 16.1474 16.1474 k = 0.2426-0.1401 0.1981 ( 2906 PWs) bands (ev): -40.1435 -40.1435 -39.9197 -39.9197 -12.5669 -12.5669 1.7104 1.7104 2.0250 2.0250 2.0437 2.0437 8.8553 8.8553 15.2718 15.2718 15.2775 15.2775 16.2305 16.2305 k = 0.2500-0.1443 0.2041 ( 2906 PWs) bands (ev): -40.1405 -40.1405 -39.9219 -39.9219 -12.5608 -12.5608 1.6759 1.6759 1.9933 1.9933 2.0119 2.0119 8.8446 8.8446 15.3075 15.3075 15.3134 15.3134 16.3148 16.3148 k = 0.2574-0.1486 0.2101 ( 2906 PWs) bands (ev): -40.1375 -40.1375 -39.9240 -39.9240 -12.5547 -12.5547 1.6424 1.6424 1.9618 1.9618 1.9803 1.9803 8.8293 8.8293 15.3439 15.3439 15.3501 15.3501 16.4002 16.4002 k = 0.2647-0.1528 0.2161 ( 2906 PWs) bands (ev): -40.1346 -40.1346 -39.9262 -39.9262 -12.5486 -12.5486 1.6099 1.6099 1.9306 1.9306 1.9490 1.9490 8.8096 8.8096 15.3809 15.3809 15.3874 15.3874 16.4866 16.4866 k = 0.2721-0.1571 0.2221 ( 2906 PWs) bands (ev): -40.1316 -40.1316 -39.9283 -39.9283 -12.5425 -12.5425 1.5785 1.5785 1.8997 1.8997 1.9180 1.9180 8.7856 8.7856 15.4184 15.4184 15.4252 15.4252 16.5747 16.5747 k = 0.2794-0.1613 0.2281 ( 2906 PWs) bands (ev): -40.1286 -40.1286 -39.9304 -39.9304 -12.5365 -12.5365 1.5482 1.5482 1.8692 1.8692 1.8874 1.8874 8.7576 8.7576 15.4564 15.4564 15.4635 15.4635 16.5628 16.5629 k = 0.2868-0.1656 0.2341 ( 2922 PWs) bands (ev): -40.1257 -40.1257 -39.9325 -39.9325 -12.5305 -12.5305 1.5190 1.5190 1.8391 1.8391 1.8572 1.8572 8.7260 8.7260 15.4948 15.4948 15.5021 15.5021 16.5586 16.5586 k = 0.2941-0.1698 0.2401 ( 2922 PWs) bands (ev): -40.1228 -40.1228 -39.9346 -39.9346 -12.5246 -12.5246 1.4910 1.4910 1.8095 1.8095 1.8275 1.8275 8.6910 8.6910 15.5335 15.5335 15.5410 15.5410 16.5616 16.5616 k = 0.3015-0.1741 0.2461 ( 2926 PWs) bands (ev): -40.1200 -40.1200 -39.9367 -39.9367 -12.5188 -12.5188 1.4642 1.4642 1.7805 1.7805 1.7984 1.7984 8.6530 8.6530 15.5723 15.5723 15.5801 15.5801 16.5711 16.5711 k = 0.3088-0.1783 0.2522 ( 2918 PWs) bands (ev): -40.1172 -40.1172 -39.9387 -39.9387 -12.5131 -12.5131 1.4385 1.4385 1.7521 1.7521 1.7699 1.7699 8.6123 8.6123 15.6112 15.6112 15.6193 15.6193 16.5869 16.5869 k = 0.3162-0.1825 0.2582 ( 2926 PWs) bands (ev): -40.1144 -40.1144 -39.9407 -39.9407 -12.5074 -12.5074 1.4140 1.4140 1.7244 1.7244 1.7421 1.7421 8.5693 8.5693 15.6501 15.6501 15.6584 15.6584 16.6082 16.6082 k = 0.3235-0.1868 0.2642 ( 2918 PWs) bands (ev): -40.1117 -40.1117 -39.9426 -39.9426 -12.5019 -12.5019 1.3907 1.3907 1.6973 1.6973 1.7150 1.7150 8.5245 8.5245 15.6888 15.6888 15.6974 15.6974 16.6346 16.6346 k = 0.3309-0.1910 0.2702 ( 2918 PWs) bands (ev): -40.1090 -40.1090 -39.9445 -39.9445 -12.4965 -12.4965 1.3686 1.3686 1.6711 1.6711 1.6886 1.6886 8.4782 8.4782 15.7273 15.7273 15.7361 15.7361 16.6656 16.6656 k = 0.3382-0.1953 0.2762 ( 2918 PWs) bands (ev): -40.1065 -40.1065 -39.9463 -39.9463 -12.4913 -12.4913 1.3476 1.3476 1.6456 1.6456 1.6630 1.6630 8.4309 8.4309 15.7654 15.7654 15.7745 15.7745 16.7005 16.7005 k = 0.3456-0.1995 0.2822 ( 2918 PWs) bands (ev): -40.1040 -40.1040 -39.9481 -39.9481 -12.4862 -12.4862 1.3278 1.3278 1.6209 1.6209 1.6383 1.6383 8.3828 8.3828 15.8030 15.8030 15.8124 15.8124 16.7388 16.7388 k = 0.3529-0.2038 0.2882 ( 2934 PWs) bands (ev): -40.1015 -40.1015 -39.9499 -39.9499 -12.4812 -12.4812 1.3091 1.3091 1.5972 1.5972 1.6145 1.6145 8.3344 8.3344 15.8401 15.8401 15.8496 15.8496 16.7799 16.7799 k = 0.3603-0.2080 0.2942 ( 2934 PWs) bands (ev): -40.0992 -40.0992 -39.9516 -39.9516 -12.4764 -12.4764 1.2915 1.2915 1.5743 1.5743 1.5916 1.5916 8.2860 8.2860 15.8764 15.8764 15.8862 15.8862 16.8234 16.8234 k = 0.3676-0.2123 0.3002 ( 2934 PWs) bands (ev): -40.0969 -40.0969 -39.9532 -39.9532 -12.4718 -12.4718 1.2751 1.2751 1.5525 1.5525 1.5696 1.5696 8.2381 8.2381 15.9118 15.9118 15.9218 15.9218 16.8687 16.8687 k = 0.3750-0.2165 0.3062 ( 2930 PWs) bands (ev): -40.0947 -40.0947 -39.9547 -39.9547 -12.4674 -12.4674 1.2597 1.2597 1.5316 1.5316 1.5486 1.5486 8.1908 8.1908 15.9463 15.9463 15.9565 15.9565 16.9152 16.9152 k = 0.3824-0.2208 0.3122 ( 2926 PWs) bands (ev): -40.0927 -40.0927 -39.9562 -39.9562 -12.4632 -12.4632 1.2454 1.2454 1.5117 1.5117 1.5287 1.5287 8.1446 8.1446 15.9797 15.9797 15.9901 15.9901 16.9624 16.9624 k = 0.3897-0.2250 0.3182 ( 2926 PWs) bands (ev): -40.0907 -40.0907 -39.9576 -39.9576 -12.4592 -12.4592 1.2322 1.2322 1.4929 1.4929 1.5098 1.5098 8.0998 8.0998 16.0118 16.0118 16.0224 16.0224 17.0098 17.0098 k = 0.3971-0.2292 0.3242 ( 2926 PWs) bands (ev): -40.0888 -40.0888 -39.9590 -39.9590 -12.4554 -12.4554 1.2200 1.2200 1.4751 1.4751 1.4920 1.4920 8.0565 8.0565 16.0425 16.0425 16.0534 16.0534 17.0570 17.0570 k = 0.4044-0.2335 0.3302 ( 2946 PWs) bands (ev): -40.0871 -40.0871 -39.9603 -39.9603 -12.4519 -12.4519 1.2087 1.2087 1.4585 1.4585 1.4753 1.4753 8.0151 8.0151 16.0718 16.0718 16.0828 16.0828 17.1034 17.1034 k = 0.4118-0.2377 0.3362 ( 2946 PWs) bands (ev): -40.0854 -40.0854 -39.9614 -39.9614 -12.4486 -12.4486 1.1984 1.1984 1.4430 1.4430 1.4598 1.4598 7.9759 7.9759 16.0995 16.0995 16.1107 16.1107 17.1485 17.1485 k = 0.4191-0.2420 0.3422 ( 2946 PWs) bands (ev): -40.0839 -40.0839 -39.9625 -39.9625 -12.4455 -12.4455 1.1891 1.1891 1.4287 1.4287 1.4454 1.4454 7.9390 7.9390 16.1255 16.1255 16.1368 16.1368 17.1920 17.1920 k = 0.4265-0.2462 0.3482 ( 2946 PWs) bands (ev): -40.0825 -40.0825 -39.9635 -39.9635 -12.4426 -12.4426 1.1807 1.1807 1.4155 1.4155 1.4322 1.4322 7.9046 7.9046 16.1496 16.1496 16.1611 16.1611 17.2334 17.2334 k = 0.4338-0.2505 0.3542 ( 2946 PWs) bands (ev): -40.0812 -40.0812 -39.9644 -39.9644 -12.4400 -12.4400 1.1732 1.1732 1.4036 1.4036 1.4202 1.4202 7.8729 7.8729 16.1718 16.1718 16.1834 16.1834 17.2722 17.2722 k = 0.4412-0.2547 0.3602 ( 2946 PWs) bands (ev): -40.0801 -40.0801 -39.9652 -39.9652 -12.4377 -12.4377 1.1665 1.1665 1.3928 1.3928 1.4094 1.4094 7.8441 7.8441 16.1919 16.1919 16.2037 16.2037 17.3081 17.3081 k = 0.4485-0.2590 0.3662 ( 2954 PWs) bands (ev): -40.0791 -40.0791 -39.9659 -39.9659 -12.4356 -12.4356 1.1606 1.1606 1.3833 1.3833 1.3998 1.3998 7.8184 7.8184 16.2099 16.2099 16.2218 16.2218 17.3408 17.3408 k = 0.4559-0.2632 0.3722 ( 2946 PWs) bands (ev): -40.0782 -40.0782 -39.9666 -39.9666 -12.4338 -12.4338 1.1557 1.1557 1.3750 1.3750 1.3915 1.3915 7.7959 7.7959 16.2257 16.2257 16.2377 16.2377 17.3698 17.3698 k = 0.4632-0.2674 0.3782 ( 2942 PWs) bands (ev): -40.0774 -40.0774 -39.9671 -39.9671 -12.4323 -12.4323 1.1514 1.1514 1.3680 1.3680 1.3845 1.3845 7.7766 7.7766 16.2392 16.2392 16.2512 16.2512 17.3949 17.3949 k = 0.4706-0.2717 0.3842 ( 2946 PWs) bands (ev): -40.0768 -40.0768 -39.9676 -39.9676 -12.4311 -12.4311 1.1480 1.1480 1.3623 1.3623 1.3787 1.3787 7.7607 7.7607 16.2503 16.2503 16.2624 16.2624 17.4158 17.4158 k = 0.4779-0.2759 0.3902 ( 2946 PWs) bands (ev): -40.0763 -40.0763 -39.9679 -39.9679 -12.4301 -12.4301 1.1454 1.1454 1.3578 1.3578 1.3742 1.3742 7.7482 7.7482 16.2591 16.2591 16.2712 16.2712 17.4323 17.4323 k = 0.4853-0.2802 0.3962 ( 2954 PWs) bands (ev): -40.0760 -40.0760 -39.9682 -39.9682 -12.4294 -12.4294 1.1435 1.1435 1.3546 1.3546 1.3710 1.3710 7.7393 7.7393 16.2653 16.2653 16.2775 16.2775 17.4442 17.4442 k = 0.4926-0.2844 0.4022 ( 2954 PWs) bands (ev): -40.0757 -40.0757 -39.9683 -39.9683 -12.4289 -12.4289 1.1424 1.1424 1.3526 1.3526 1.3690 1.3690 7.7339 7.7339 16.2691 16.2691 16.2813 16.2813 17.4514 17.4514 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -40.0757 -40.0757 -39.9684 -39.9684 -12.4288 -12.4288 1.1420 1.1420 1.3520 1.3520 1.3684 1.3684 7.7321 7.7321 16.2703 16.2703 16.2826 16.2826 17.4538 17.4538 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -40.0757 -40.0757 -39.9684 -39.9684 -12.4288 -12.4288 1.1420 1.1420 1.3520 1.3520 1.3684 1.3684 7.7321 7.7321 16.2703 16.2703 16.2826 16.2826 17.4538 17.4538 k = 0.5000-0.2802 0.4143 ( 2954 PWs) bands (ev): -40.0756 -40.0756 -39.9684 -39.9684 -12.4288 -12.4288 1.1421 1.1421 1.3514 1.3514 1.3678 1.3678 7.7356 7.7356 16.2665 16.2665 16.2806 16.2806 17.4531 17.4531 k = 0.5000-0.2717 0.4203 ( 2954 PWs) bands (ev): -40.0754 -40.0754 -39.9686 -39.9686 -12.4287 -12.4287 1.1425 1.1425 1.3495 1.3495 1.3663 1.3663 7.7461 7.7461 16.2498 16.2498 16.2801 16.2801 17.4510 17.4510 k = 0.5000-0.2632 0.4263 ( 2950 PWs) bands (ev): -40.0752 -40.0752 -39.9689 -39.9689 -12.4286 -12.4286 1.1431 1.1431 1.3458 1.3458 1.3642 1.3642 7.7635 7.7635 16.2190 16.2190 16.2823 16.2823 17.4476 17.4476 k = 0.5000-0.2547 0.4323 ( 2946 PWs) bands (ev): -40.0748 -40.0748 -39.9693 -39.9693 -12.4284 -12.4284 1.1439 1.1439 1.3400 1.3400 1.3621 1.3621 7.7877 7.7877 16.1758 16.1758 16.2861 16.2861 17.4428 17.4428 k = 0.5000-0.2462 0.4383 ( 2940 PWs) bands (ev): -40.0743 -40.0743 -39.9698 -39.9698 -12.4282 -12.4282 1.1450 1.1450 1.3319 1.3319 1.3601 1.3601 7.8187 7.8187 16.1210 16.1210 16.2912 16.2912 17.4367 17.4367 k = 0.5000-0.2377 0.4443 ( 2936 PWs) bands (ev): -40.0736 -40.0736 -39.9704 -39.9704 -12.4279 -12.4279 1.1463 1.1463 1.3217 1.3217 1.3582 1.3582 7.8562 7.8562 16.0553 16.0553 16.2975 16.2975 17.4292 17.4292 k = 0.5000-0.2292 0.4503 ( 2932 PWs) bands (ev): -40.0729 -40.0729 -39.9711 -39.9711 -12.4276 -12.4276 1.1478 1.1478 1.3095 1.3095 1.3564 1.3564 7.9001 7.9001 15.9794 15.9794 16.3050 16.3050 17.4204 17.4204 k = 0.5000-0.2208 0.4563 ( 2936 PWs) bands (ev): -40.0721 -40.0721 -39.9720 -39.9720 -12.4272 -12.4272 1.1495 1.1495 1.2958 1.2958 1.3545 1.3545 7.9502 7.9502 15.8941 15.8941 16.3136 16.3136 17.4103 17.4103 k = 0.5000-0.2123 0.4623 ( 2936 PWs) bands (ev): -40.0711 -40.0711 -39.9729 -39.9729 -12.4268 -12.4268 1.1515 1.1515 1.2805 1.2805 1.3524 1.3524 8.0062 8.0062 15.8003 15.8003 16.3233 16.3233 17.3990 17.3990 k = 0.5000-0.2038 0.4683 ( 2942 PWs) bands (ev): -40.0701 -40.0701 -39.9740 -39.9740 -12.4263 -12.4263 1.1536 1.1536 1.2641 1.2641 1.3503 1.3503 8.0678 8.0678 15.6987 15.6987 16.3341 16.3341 17.3864 17.3864 k = 0.5000-0.1953 0.4743 ( 2942 PWs) bands (ev): -40.0689 -40.0689 -39.9752 -39.9752 -12.4259 -12.4259 1.1559 1.1559 1.2466 1.2466 1.3479 1.3479 8.1349 8.1349 15.5903 15.5903 16.3460 16.3460 17.3726 17.3727 k = 0.5000-0.1868 0.4803 ( 2944 PWs) bands (ev): -40.0677 -40.0677 -39.9764 -39.9764 -12.4254 -12.4254 1.1583 1.1583 1.2283 1.2283 1.3455 1.3455 8.2071 8.2071 15.4757 15.4757 16.3589 16.3589 17.3577 17.3577 k = 0.5000-0.1783 0.4863 ( 2938 PWs) bands (ev): -40.0663 -40.0663 -39.9778 -39.9778 -12.4248 -12.4248 1.1607 1.1607 1.2096 1.2096 1.3428 1.3428 8.2840 8.2840 15.3559 15.3559 16.3728 16.3728 17.3417 17.3417 k = 0.5000-0.1698 0.4923 ( 2938 PWs) bands (ev): -40.0649 -40.0649 -39.9792 -39.9792 -12.4243 -12.4243 1.1624 1.1624 1.1912 1.1912 1.3400 1.3400 8.3653 8.3653 15.2315 15.2315 16.3877 16.3877 17.3247 17.3247 k = 0.5000-0.1613 0.4983 ( 2934 PWs) bands (ev): -40.0634 -40.0634 -39.9808 -39.9808 -12.4237 -12.4237 1.1599 1.1599 1.1770 1.1770 1.3370 1.3370 8.4506 8.4506 15.1035 15.1035 16.4036 16.4036 17.3066 17.3066 k = 0.5000-0.1528 0.5043 ( 2936 PWs) bands (ev): -40.0618 -40.0618 -39.9824 -39.9824 -12.4232 -12.4232 1.1455 1.1455 1.1747 1.1747 1.3338 1.3338 8.5395 8.5395 14.9725 14.9725 16.4204 16.4204 17.2875 17.2875 k = 0.5000-0.1443 0.5103 ( 2934 PWs) bands (ev): -40.0600 -40.0600 -39.9842 -39.9842 -12.4226 -12.4226 1.1267 1.1267 1.1770 1.1770 1.3305 1.3305 8.6316 8.6316 14.8393 14.8393 16.4381 16.4381 17.2675 17.2675 k = 0.5000-0.1358 0.5163 ( 2938 PWs) bands (ev): -40.0583 -40.0583 -39.9860 -39.9860 -12.4220 -12.4220 1.1073 1.1073 1.1802 1.1802 1.3270 1.3270 8.7264 8.7264 14.7047 14.7047 16.4566 16.4566 17.2466 17.2466 k = 0.5000-0.1274 0.5223 ( 2946 PWs) bands (ev): -40.0564 -40.0564 -39.9878 -39.9878 -12.4214 -12.4214 1.0881 1.0881 1.1839 1.1839 1.3234 1.3234 8.8233 8.8233 14.5694 14.5694 16.4761 16.4761 17.2249 17.2249 k = 0.5000-0.1189 0.5283 ( 2946 PWs) bands (ev): -40.0545 -40.0545 -39.9898 -39.9898 -12.4209 -12.4209 1.0693 1.0693 1.1878 1.1878 1.3196 1.3196 8.9218 8.9218 14.4342 14.4342 16.4963 16.4963 17.2025 17.2025 k = 0.5000-0.1104 0.5343 ( 2946 PWs) bands (ev): -40.0525 -40.0525 -39.9918 -39.9918 -12.4203 -12.4203 1.0511 1.0511 1.1919 1.1919 1.3157 1.3157 9.0213 9.0213 14.3000 14.3000 16.5173 16.5173 17.1793 17.1793 k = 0.5000-0.1019 0.5403 ( 2946 PWs) bands (ev): -40.0504 -40.0504 -39.9939 -39.9939 -12.4198 -12.4198 1.0337 1.0337 1.1961 1.1961 1.3116 1.3116 9.1210 9.1210 14.1675 14.1675 16.5390 16.5390 17.1555 17.1555 k = 0.5000-0.0934 0.5463 ( 2954 PWs) bands (ev): -40.0483 -40.0483 -39.9961 -39.9961 -12.4193 -12.4193 1.0172 1.0172 1.2004 1.2004 1.3075 1.3075 9.2201 9.2201 14.0379 14.0379 16.5614 16.5614 17.1311 17.1311 k = 0.5000-0.0849 0.5523 ( 2946 PWs) bands (ev): -40.0461 -40.0461 -39.9982 -39.9982 -12.4188 -12.4188 1.0018 1.0018 1.2049 1.2049 1.3032 1.3032 9.3177 9.3177 13.9120 13.9120 16.5844 16.5844 17.1062 17.1062 k = 0.5000-0.0764 0.5583 ( 2946 PWs) bands (ev): -40.0439 -40.0439 -40.0005 -40.0005 -12.4184 -12.4184 0.9875 0.9875 1.2095 1.2095 1.2988 1.2988 9.4128 9.4128 13.7911 13.7911 16.6080 16.6080 17.0808 17.0808 k = 0.5000-0.0679 0.5643 ( 2946 PWs) bands (ev): -40.0416 -40.0416 -40.0028 -40.0028 -12.4180 -12.4180 0.9745 0.9745 1.2141 1.2141 1.2944 1.2944 9.5042 9.5042 13.6764 13.6764 16.6322 16.6322 17.0550 17.0550 k = 0.5000-0.0594 0.5703 ( 2946 PWs) bands (ev): -40.0393 -40.0393 -40.0051 -40.0051 -12.4176 -12.4176 0.9628 0.9628 1.2188 1.2188 1.2898 1.2898 9.5905 9.5905 13.5693 13.5693 16.6569 16.6569 17.0288 17.0288 k = 0.5000-0.0509 0.5764 ( 2950 PWs) bands (ev): -40.0369 -40.0369 -40.0075 -40.0075 -12.4173 -12.4173 0.9525 0.9525 1.2235 1.2235 1.2853 1.2853 9.6704 9.6704 13.4714 13.4714 16.6821 16.6821 17.0024 17.0024 k = 0.5000-0.0425 0.5824 ( 2946 PWs) bands (ev): -40.0345 -40.0345 -40.0099 -40.0099 -12.4170 -12.4170 0.9437 0.9437 1.2282 1.2282 1.2807 1.2807 9.7421 9.7421 13.3842 13.3842 16.7077 16.7077 16.9757 16.9757 k = 0.5000-0.0340 0.5884 ( 2958 PWs) bands (ev): -40.0321 -40.0321 -40.0124 -40.0124 -12.4167 -12.4167 0.9364 0.9364 1.2329 1.2329 1.2761 1.2761 9.8040 9.8040 13.3097 13.3097 16.7336 16.7336 16.9488 16.9488 k = 0.5000-0.0255 0.5944 ( 2958 PWs) bands (ev): -40.0296 -40.0296 -40.0148 -40.0148 -12.4166 -12.4166 0.9307 0.9307 1.2374 1.2374 1.2717 1.2717 9.8544 9.8544 13.2494 13.2494 16.7598 16.7598 16.9219 16.9219 k = 0.5000-0.0170 0.6004 ( 2948 PWs) bands (ev): -40.0272 -40.0272 -40.0173 -40.0173 -12.4164 -12.4164 0.9266 0.9266 1.2416 1.2416 1.2675 1.2675 9.8917 9.8917 13.2051 13.2051 16.7862 16.7862 16.8949 16.8949 k = 0.5000-0.0085 0.6064 ( 2940 PWs) bands (ev): -40.0247 -40.0247 -40.0197 -40.0197 -12.4164 -12.4164 0.9241 0.9241 1.2450 1.2450 1.2642 1.2642 9.9147 9.9147 13.1778 13.1778 16.8125 16.8125 16.8683 16.8683 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4163 -12.4163 0.9233 0.9233 1.2464 1.2464 1.2628 1.2628 9.9224 9.9224 13.1687 13.1687 16.8334 16.8334 16.8474 16.8474 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4163 -12.4163 0.9233 0.9233 1.2464 1.2464 1.2628 1.2628 9.9224 9.9224 13.1687 13.1687 16.8334 16.8334 16.8474 16.8474 k = 0.4950 0.0087 0.6124 ( 2936 PWs) bands (ev): -40.0239 -40.0239 -40.0205 -40.0205 -12.4164 -12.4164 0.9218 0.9218 1.2464 1.2464 1.2651 1.2651 9.9195 9.9195 13.1728 13.1728 16.8199 16.8199 16.8596 16.8596 k = 0.4900 0.0173 0.6124 ( 2953 PWs) bands (ev): -40.0255 -40.0255 -40.0190 -40.0190 -12.4165 -12.4165 0.9174 0.9174 1.2456 1.2456 1.2727 1.2727 9.9108 9.9108 13.1852 13.1852 16.7995 16.7995 16.8760 16.8760 k = 0.4850 0.0260 0.6124 ( 2957 PWs) bands (ev): -40.0271 -40.0271 -40.0174 -40.0174 -12.4167 -12.4167 0.9106 0.9106 1.2441 1.2441 1.2851 1.2851 9.8967 9.8967 13.2057 13.2057 16.7769 16.7769 16.8920 16.8920 k = 0.4800 0.0346 0.6124 ( 2957 PWs) bands (ev): -40.0286 -40.0286 -40.0160 -40.0160 -12.4169 -12.4169 0.9018 0.9018 1.2423 1.2423 1.3011 1.3011 9.8775 9.8775 13.2339 13.2339 16.7522 16.7522 16.9074 16.9074 k = 0.4750 0.0433 0.6124 ( 2955 PWs) bands (ev): -40.0300 -40.0300 -40.0145 -40.0145 -12.4172 -12.4172 0.8915 0.8915 1.2405 1.2405 1.3198 1.3198 9.8536 9.8536 13.2695 13.2695 16.7255 16.7255 16.9219 16.9219 k = 0.4700 0.0520 0.6124 ( 2949 PWs) bands (ev): -40.0314 -40.0314 -40.0132 -40.0132 -12.4175 -12.4175 0.8802 0.8802 1.2388 1.2388 1.3405 1.3405 9.8257 9.8257 13.3119 13.3119 16.6968 16.6968 16.9356 16.9356 k = 0.4650 0.0606 0.6124 ( 2949 PWs) bands (ev): -40.0327 -40.0327 -40.0119 -40.0119 -12.4179 -12.4179 0.8683 0.8683 1.2373 1.2373 1.3627 1.3627 9.7943 9.7943 13.3605 13.3605 16.6660 16.6660 16.9486 16.9486 k = 0.4600 0.0693 0.6124 ( 2955 PWs) bands (ev): -40.0340 -40.0340 -40.0107 -40.0107 -12.4183 -12.4183 0.8560 0.8560 1.2360 1.2360 1.3859 1.3859 9.7602 9.7602 13.4146 13.4146 16.6331 16.6331 16.9608 16.9608 k = 0.4550 0.0779 0.6124 ( 2955 PWs) bands (ev): -40.0352 -40.0352 -40.0095 -40.0095 -12.4187 -12.4187 0.8436 0.8436 1.2349 1.2349 1.4096 1.4096 9.7239 9.7239 13.4735 13.4735 16.5981 16.5981 16.9722 16.9722 k = 0.4500 0.0866 0.6124 ( 2953 PWs) bands (ev): -40.0363 -40.0363 -40.0084 -40.0084 -12.4192 -12.4192 0.8315 0.8315 1.2339 1.2339 1.4336 1.4336 9.6862 9.6862 13.5364 13.5364 16.5612 16.5612 16.9828 16.9828 k = 0.4450 0.0953 0.6124 ( 2943 PWs) bands (ev): -40.0374 -40.0374 -40.0074 -40.0074 -12.4196 -12.4196 0.8196 0.8196 1.2330 1.2330 1.4574 1.4574 9.6477 9.6477 13.6027 13.6027 16.5224 16.5224 16.9928 16.9928 k = 0.4400 0.1039 0.6124 ( 2943 PWs) bands (ev): -40.0384 -40.0384 -40.0065 -40.0065 -12.4201 -12.4201 0.8081 0.8081 1.2323 1.2323 1.4809 1.4809 9.6090 9.6090 13.6714 13.6714 16.4819 16.4819 17.0019 17.0019 k = 0.4350 0.1126 0.6124 ( 2943 PWs) bands (ev): -40.0393 -40.0393 -40.0056 -40.0056 -12.4205 -12.4205 0.7973 0.7973 1.2317 1.2317 1.5037 1.5037 9.5708 9.5708 13.7418 13.7418 16.4399 16.4399 17.0104 17.0104 k = 0.4300 0.1212 0.6124 ( 2945 PWs) bands (ev): -40.0401 -40.0401 -40.0048 -40.0048 -12.4209 -12.4209 0.7870 0.7870 1.2312 1.2312 1.5256 1.5256 9.5336 9.5336 13.8130 13.8130 16.3968 16.3968 17.0181 17.0181 k = 0.4250 0.1299 0.6124 ( 2946 PWs) bands (ev): -40.0409 -40.0409 -40.0040 -40.0040 -12.4213 -12.4213 0.7775 0.7775 1.2308 1.2308 1.5463 1.5463 9.4978 9.4978 13.8841 13.8841 16.3528 16.3528 17.0251 17.0251 k = 0.4200 0.1386 0.6124 ( 2940 PWs) bands (ev): -40.0416 -40.0416 -40.0033 -40.0033 -12.4217 -12.4217 0.7687 0.7687 1.2305 1.2305 1.5658 1.5658 9.4640 9.4640 13.9542 13.9542 16.3086 16.3086 17.0315 17.0315 k = 0.4150 0.1472 0.6124 ( 2940 PWs) bands (ev): -40.0423 -40.0423 -40.0027 -40.0027 -12.4221 -12.4221 0.7607 0.7607 1.2302 1.2302 1.5838 1.5838 9.4327 9.4327 14.0221 14.0221 16.2648 16.2648 17.0371 17.0371 k = 0.4100 0.1559 0.6124 ( 2940 PWs) bands (ev): -40.0429 -40.0429 -40.0022 -40.0022 -12.4224 -12.4224 0.7536 0.7536 1.2300 1.2300 1.6001 1.6001 9.4041 9.4041 14.0868 14.0868 16.2222 16.2222 17.0421 17.0421 k = 0.4050 0.1645 0.6124 ( 2942 PWs) bands (ev): -40.0434 -40.0434 -40.0017 -40.0017 -12.4227 -12.4227 0.7474 0.7474 1.2298 1.2298 1.6145 1.6145 9.3786 9.3786 14.1469 14.1469 16.1818 16.1818 17.0463 17.0463 k = 0.4000 0.1732 0.6124 ( 2939 PWs) bands (ev): -40.0438 -40.0438 -40.0013 -40.0013 -12.4230 -12.4230 0.7421 0.7421 1.2297 1.2297 1.6270 1.6270 9.3566 9.3566 14.2013 14.2013 16.1444 16.1444 17.0499 17.0499 k = 0.3950 0.1819 0.6124 ( 2935 PWs) bands (ev): -40.0441 -40.0441 -40.0010 -40.0010 -12.4232 -12.4232 0.7377 0.7377 1.2296 1.2296 1.6373 1.6373 9.3382 9.3382 14.2485 14.2485 16.1115 16.1115 17.0529 17.0529 k = 0.3900 0.1905 0.6124 ( 2931 PWs) bands (ev): -40.0444 -40.0444 -40.0008 -40.0008 -12.4233 -12.4233 0.7343 0.7343 1.2295 1.2295 1.6455 1.6455 9.3237 9.3237 14.2871 14.2871 16.0842 16.0842 17.0552 17.0552 k = 0.3850 0.1992 0.6124 ( 2940 PWs) bands (ev): -40.0446 -40.0446 -40.0006 -40.0006 -12.4235 -12.4235 0.7318 0.7318 1.2295 1.2295 1.6514 1.6514 9.3132 9.3132 14.3158 14.3158 16.0636 16.0636 17.0568 17.0568 k = 0.3800 0.2078 0.6124 ( 2934 PWs) bands (ev): -40.0447 -40.0447 -40.0005 -40.0005 -12.4235 -12.4235 0.7304 0.7304 1.2295 1.2295 1.6550 1.6550 9.3069 9.3069 14.3335 14.3335 16.0508 16.0508 17.0578 17.0578 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.3699 0.2135 0.6040 ( 2946 PWs) bands (ev): -40.0423 -40.0423 -40.0031 -40.0031 -12.4239 -12.4239 0.6999 0.6999 1.2381 1.2381 1.6787 1.6787 9.4057 9.4057 14.2310 14.2310 16.0347 16.0347 17.0255 17.0255 k = 0.3647 0.2106 0.5956 ( 2938 PWs) bands (ev): -40.0398 -40.0398 -40.0057 -40.0057 -12.4244 -12.4244 0.6712 0.6712 1.2472 1.2472 1.7018 1.7018 9.5066 9.5066 14.1238 14.1238 16.0236 16.0236 16.9918 16.9918 k = 0.3596 0.2076 0.5872 ( 2938 PWs) bands (ev): -40.0372 -40.0372 -40.0085 -40.0085 -12.4251 -12.4251 0.6441 0.6441 1.2569 1.2569 1.7254 1.7254 9.6072 9.6072 14.0180 14.0180 16.0133 16.0133 16.9569 16.9569 k = 0.3545 0.2046 0.5788 ( 2942 PWs) bands (ev): -40.0346 -40.0346 -40.0113 -40.0113 -12.4258 -12.4258 0.6186 0.6186 1.2672 1.2672 1.7495 1.7495 9.7069 9.7069 13.9140 13.9140 16.0040 16.0040 16.9209 16.9209 k = 0.3493 0.2017 0.5704 ( 2932 PWs) bands (ev): -40.0319 -40.0319 -40.0142 -40.0142 -12.4268 -12.4268 0.5949 0.5949 1.2780 1.2780 1.7740 1.7740 9.8054 9.8054 13.8122 13.8122 15.9957 15.9957 16.8838 16.8838 k = 0.3442 0.1987 0.5620 ( 2936 PWs) bands (ev): -40.0291 -40.0291 -40.0172 -40.0172 -12.4279 -12.4279 0.5730 0.5730 1.2895 1.2895 1.7988 1.7988 9.9022 9.9022 13.7130 13.7130 15.9887 15.9887 16.8458 16.8458 k = 0.3390 0.1957 0.5537 ( 2940 PWs) bands (ev): -40.0263 -40.0263 -40.0202 -40.0202 -12.4291 -12.4291 0.5531 0.5531 1.3016 1.3016 1.8240 1.8240 9.9969 9.9969 13.6168 13.6168 15.9829 15.9829 16.8067 16.8067 k = 0.3339 0.1928 0.5453 ( 2950 PWs) bands (ev): -40.0235 -40.0235 -40.0234 -40.0234 -12.4306 -12.4306 0.5353 0.5353 1.3143 1.3143 1.8495 1.8495 10.0888 10.0888 13.5242 13.5242 15.9786 15.9786 16.7666 16.7666 k = 0.3288 0.1898 0.5369 ( 2950 PWs) bands (ev): -40.0266 -40.0266 -40.0206 -40.0206 -12.4322 -12.4322 0.5196 0.5196 1.3276 1.3276 1.8752 1.8752 10.1775 10.1775 13.4355 13.4355 15.9758 15.9758 16.7256 16.7256 k = 0.3236 0.1868 0.5285 ( 2946 PWs) bands (ev): -40.0298 -40.0298 -40.0176 -40.0176 -12.4340 -12.4340 0.5060 0.5060 1.3416 1.3416 1.9011 1.9011 10.2621 10.2621 13.3516 13.3516 15.9748 15.9748 16.6838 16.6838 k = 0.3185 0.1839 0.5201 ( 2946 PWs) bands (ev): -40.0331 -40.0331 -40.0146 -40.0146 -12.4360 -12.4360 0.4948 0.4948 1.3563 1.3563 1.9272 1.9272 10.3421 10.3421 13.2729 13.2729 15.9755 15.9755 16.6412 16.6412 k = 0.3134 0.1809 0.5117 ( 2946 PWs) bands (ev): -40.0365 -40.0365 -40.0116 -40.0116 -12.4382 -12.4382 0.4858 0.4858 1.3716 1.3716 1.9533 1.9533 10.4165 10.4165 13.2004 13.2004 15.9782 15.9782 16.5978 16.5978 k = 0.3082 0.1780 0.5033 ( 2942 PWs) bands (ev): -40.0399 -40.0399 -40.0085 -40.0085 -12.4406 -12.4406 0.4793 0.4793 1.3876 1.3876 1.9795 1.9795 10.4845 10.4845 13.1348 13.1348 15.9830 15.9830 16.5537 16.5537 k = 0.3031 0.1750 0.4949 ( 2942 PWs) bands (ev): -40.0434 -40.0434 -40.0054 -40.0054 -12.4432 -12.4432 0.4751 0.4751 1.4043 1.4043 2.0057 2.0057 10.5452 10.5452 13.0770 13.0770 15.9900 15.9900 16.5089 16.5089 k = 0.2979 0.1720 0.4865 ( 2950 PWs) bands (ev): -40.0469 -40.0469 -40.0023 -40.0023 -12.4460 -12.4460 0.4734 0.4734 1.4217 1.4217 2.0319 2.0319 10.5975 10.5975 13.0279 13.0279 15.9993 15.9993 16.4635 16.4635 k = 0.2928 0.1691 0.4782 ( 2950 PWs) bands (ev): -40.0505 -40.0505 -39.9991 -39.9991 -12.4490 -12.4490 0.4741 0.4741 1.4398 1.4398 2.0579 2.0579 10.6406 10.6406 12.9883 12.9883 16.0110 16.0110 16.4177 16.4177 k = 0.2877 0.1661 0.4698 ( 2942 PWs) bands (ev): -40.0541 -40.0541 -39.9959 -39.9959 -12.4522 -12.4522 0.4774 0.4774 1.4586 1.4586 2.0839 2.0839 10.6738 10.6738 12.9591 12.9591 16.0253 16.0253 16.3713 16.3713 k = 0.2825 0.1631 0.4614 ( 2942 PWs) bands (ev): -40.0578 -40.0578 -39.9927 -39.9927 -12.4556 -12.4556 0.4831 0.4831 1.4781 1.4781 2.1096 2.1096 10.6963 10.6963 12.9407 12.9407 16.0422 16.0422 16.3246 16.3246 k = 0.2774 0.1602 0.4530 ( 2950 PWs) bands (ev): -40.0615 -40.0615 -39.9895 -39.9895 -12.4592 -12.4592 0.4914 0.4914 1.4983 1.4983 2.1352 2.1352 10.7078 10.7078 12.9335 12.9335 16.0619 16.0619 16.2775 16.2775 k = 0.2723 0.1572 0.4446 ( 2946 PWs) bands (ev): -40.0652 -40.0652 -39.9863 -39.9863 -12.4630 -12.4630 0.5022 0.5022 1.5192 1.5192 2.1605 2.1605 10.7085 10.7085 12.9373 12.9373 16.0845 16.0845 16.2301 16.2301 k = 0.2671 0.1542 0.4362 ( 2950 PWs) bands (ev): -40.0690 -40.0690 -39.9831 -39.9831 -12.4670 -12.4670 0.5155 0.5155 1.5407 1.5407 2.1854 2.1854 10.6986 10.6986 12.9518 12.9518 16.1100 16.1100 16.1826 16.1826 k = 0.2620 0.1513 0.4278 ( 2946 PWs) bands (ev): -40.0728 -40.0728 -39.9798 -39.9798 -12.4712 -12.4712 0.5314 0.5314 1.5630 1.5630 2.2101 2.2101 10.6788 10.6788 12.9763 12.9763 16.1329 16.1329 16.1407 16.1407 k = 0.2568 0.1483 0.4194 ( 2942 PWs) bands (ev): -40.0765 -40.0765 -39.9766 -39.9766 -12.4755 -12.4755 0.5498 0.5498 1.5859 1.5859 2.2343 2.2343 10.6499 10.6499 13.0098 13.0098 16.0867 16.0867 16.1709 16.1709 k = 0.2517 0.1453 0.4110 ( 2952 PWs) bands (ev): -40.0804 -40.0804 -39.9733 -39.9733 -12.4801 -12.4801 0.5706 0.5706 1.6095 1.6095 2.2582 2.2582 10.6129 10.6129 13.0513 13.0513 16.0390 16.0390 16.2059 16.2059 k = 0.2466 0.1424 0.4027 ( 2952 PWs) bands (ev): -40.0842 -40.0842 -39.9701 -39.9701 -12.4848 -12.4848 0.5939 0.5939 1.6337 1.6337 2.2815 2.2815 10.5689 10.5689 13.0997 13.0997 15.9912 15.9912 16.2445 16.2445 k = 0.2414 0.1394 0.3943 ( 2936 PWs) bands (ev): -40.0880 -40.0880 -39.9668 -39.9668 -12.4897 -12.4897 0.6197 0.6197 1.6585 1.6585 2.3045 2.3045 10.5190 10.5190 13.1539 13.1539 15.9436 15.9436 16.2864 16.2864 k = 0.2363 0.1364 0.3859 ( 2936 PWs) bands (ev): -40.0918 -40.0918 -39.9636 -39.9636 -12.4947 -12.4947 0.6479 0.6479 1.6840 1.6840 2.3268 2.3268 10.4641 10.4641 13.2129 13.2129 15.8961 15.8961 16.3319 16.3319 k = 0.2312 0.1335 0.3775 ( 2936 PWs) bands (ev): -40.0957 -40.0957 -39.9604 -39.9604 -12.4999 -12.4999 0.6784 0.6784 1.7101 1.7101 2.3487 2.3487 10.4050 10.4050 13.2757 13.2757 15.8489 15.8489 16.3811 16.3811 k = 0.2260 0.1305 0.3691 ( 2936 PWs) bands (ev): -40.0995 -40.0995 -39.9573 -39.9573 -12.5051 -12.5051 0.7113 0.7113 1.7367 1.7367 2.3700 2.3700 10.3425 10.3425 13.3415 13.3415 15.8020 15.8020 16.4339 16.4339 k = 0.2209 0.1275 0.3607 ( 2932 PWs) bands (ev): -40.1033 -40.1033 -39.9541 -39.9541 -12.5106 -12.5106 0.7464 0.7464 1.7639 1.7639 2.3907 2.3907 10.2773 10.2773 13.4096 13.4096 15.7556 15.7556 16.4904 16.4904 k = 0.2158 0.1246 0.3523 ( 2938 PWs) bands (ev): -40.1071 -40.1071 -39.9510 -39.9510 -12.5161 -12.5161 0.7838 0.7838 1.7915 1.7915 2.4107 2.4107 10.2099 10.2099 13.4792 13.4792 15.7095 15.7095 16.5508 16.5508 k = 0.2106 0.1216 0.3439 ( 2938 PWs) bands (ev): -40.1109 -40.1109 -39.9479 -39.9479 -12.5217 -12.5217 0.8233 0.8233 1.8197 1.8197 2.4302 2.4302 10.1408 10.1408 13.5499 13.5499 15.6640 15.6640 16.6151 16.6151 k = 0.2055 0.1186 0.3355 ( 2942 PWs) bands (ev): -40.1147 -40.1147 -39.9448 -39.9448 -12.5275 -12.5275 0.8649 0.8649 1.8483 1.8483 2.4490 2.4490 10.0705 10.0705 13.6211 13.6211 15.6191 15.6191 16.6832 16.6832 k = 0.2003 0.1157 0.3272 ( 2946 PWs) bands (ev): -40.1184 -40.1184 -39.9418 -39.9418 -12.5333 -12.5333 0.9086 0.9086 1.8773 1.8773 2.4672 2.4672 9.9991 9.9991 13.6924 13.6924 15.5748 15.5748 16.7553 16.7553 k = 0.1952 0.1127 0.3188 ( 2942 PWs) bands (ev): -40.1221 -40.1221 -39.9388 -39.9388 -12.5392 -12.5392 0.9542 0.9542 1.9067 1.9067 2.4847 2.4847 9.9272 9.9272 13.7633 13.7633 15.5312 15.5312 16.7713 16.7713 k = 0.1901 0.1097 0.3104 ( 2938 PWs) bands (ev): -40.1258 -40.1258 -39.9358 -39.9358 -12.5451 -12.5451 1.0017 1.0017 1.9365 1.9365 2.5015 2.5015 9.8548 9.8548 13.8335 13.8335 15.4883 15.4883 16.6635 16.6635 k = 0.1849 0.1068 0.3020 ( 2936 PWs) bands (ev): -40.1294 -40.1294 -39.9329 -39.9329 -12.5510 -12.5510 1.0510 1.0510 1.9665 1.9665 2.5176 2.5176 9.7822 9.7822 13.9026 13.9026 15.4463 15.4463 16.5586 16.5586 k = 0.1798 0.1038 0.2936 ( 2940 PWs) bands (ev): -40.1330 -40.1330 -39.9300 -39.9300 -12.5570 -12.5570 1.1019 1.1019 1.9968 1.9968 2.5331 2.5331 9.7097 9.7097 13.9704 13.9704 15.4050 15.4050 16.4565 16.4565 k = 0.1747 0.1008 0.2852 ( 2940 PWs) bands (ev): -40.1366 -40.1366 -39.9272 -39.9272 -12.5630 -12.5630 1.1545 1.1545 2.0273 2.0273 2.5479 2.5479 9.6372 9.6372 14.0365 14.0365 15.3647 15.3647 16.3572 16.3572 k = 0.1695 0.0979 0.2768 ( 2926 PWs) bands (ev): -40.1401 -40.1401 -39.9244 -39.9244 -12.5690 -12.5690 1.2086 1.2086 2.0579 2.0579 2.5620 2.5620 9.5650 9.5650 14.1006 14.1006 15.3254 15.3254 16.2608 16.2608 k = 0.1644 0.0949 0.2684 ( 2918 PWs) bands (ev): -40.1435 -40.1435 -39.9217 -39.9217 -12.5750 -12.5750 1.2641 1.2641 2.0886 2.0886 2.5754 2.5754 9.4932 9.4932 14.1626 14.1626 15.2870 15.2870 16.1672 16.1672 k = 0.1592 0.0919 0.2600 ( 2920 PWs) bands (ev): -40.1469 -40.1469 -39.9190 -39.9190 -12.5810 -12.5810 1.3208 1.3208 2.1194 2.1194 2.5882 2.5882 9.4219 9.4219 14.2220 14.2220 15.2497 15.2497 16.0765 16.0765 k = 0.1541 0.0890 0.2517 ( 2920 PWs) bands (ev): -40.1502 -40.1502 -39.9164 -39.9164 -12.5869 -12.5869 1.3787 1.3787 2.1501 2.1501 2.6003 2.6003 9.3512 9.3512 14.2787 14.2787 15.2134 15.2134 15.9886 15.9886 k = 0.1490 0.0860 0.2433 ( 2924 PWs) bands (ev): -40.1535 -40.1535 -39.9139 -39.9139 -12.5928 -12.5928 1.4376 1.4376 2.1808 2.1808 2.6118 2.6118 9.2811 9.2811 14.3325 14.3325 15.1782 15.1782 15.9036 15.9036 k = 0.1438 0.0830 0.2349 ( 2924 PWs) bands (ev): -40.1567 -40.1567 -39.9114 -39.9114 -12.5986 -12.5986 1.4974 1.4974 2.2113 2.2113 2.6226 2.6226 9.2118 9.2118 14.3831 14.3831 15.1442 15.1442 15.8214 15.8214 k = 0.1387 0.0801 0.2265 ( 2924 PWs) bands (ev): -40.1598 -40.1598 -39.9090 -39.9090 -12.6044 -12.6044 1.5579 1.5579 2.2416 2.2416 2.6329 2.6329 9.1433 9.1433 14.4305 14.4305 15.1113 15.1113 15.7421 15.7421 k = 0.1336 0.0771 0.2181 ( 2912 PWs) bands (ev): -40.1628 -40.1628 -39.9067 -39.9067 -12.6100 -12.6100 1.6190 1.6190 2.2716 2.2716 2.6425 2.6425 9.0758 9.0758 14.4744 14.4744 15.0796 15.0796 15.6656 15.6656 k = 0.1284 0.0741 0.2097 ( 2912 PWs) bands (ev): -40.1658 -40.1658 -39.9044 -39.9044 -12.6156 -12.6156 1.6805 1.6805 2.3013 2.3013 2.6515 2.6515 9.0093 9.0093 14.5146 14.5146 15.0491 15.0491 15.5920 15.5920 k = 0.1233 0.0712 0.2013 ( 2912 PWs) bands (ev): -40.1687 -40.1687 -39.9022 -39.9022 -12.6210 -12.6210 1.7423 1.7423 2.3306 2.3306 2.6600 2.6600 8.9438 8.9438 14.5512 14.5512 15.0199 15.0199 15.5213 15.5213 k = 0.1182 0.0682 0.1929 ( 2912 PWs) bands (ev): -40.1714 -40.1714 -39.9001 -39.9001 -12.6263 -12.6263 1.8041 1.8041 2.3594 2.3594 2.6679 2.6679 8.8795 8.8795 14.5841 14.5841 14.9919 14.9919 15.4534 15.4534 k = 0.1130 0.0652 0.1846 ( 2918 PWs) bands (ev): -40.1741 -40.1741 -39.8980 -39.8980 -12.6315 -12.6315 1.8659 1.8659 2.3877 2.3877 2.6753 2.6753 8.8164 8.8164 14.6132 14.6132 14.9652 14.9652 15.3885 15.3885 k = 0.1079 0.0623 0.1762 ( 2910 PWs) bands (ev): -40.1767 -40.1767 -39.8961 -39.8961 -12.6365 -12.6365 1.9273 1.9273 2.4153 2.4153 2.6822 2.6822 8.7547 8.7547 14.6386 14.6386 14.9397 14.9397 15.3264 15.3264 k = 0.1027 0.0593 0.1678 ( 2900 PWs) bands (ev): -40.1792 -40.1792 -39.8941 -39.8941 -12.6413 -12.6413 1.9882 1.9882 2.4423 2.4423 2.6886 2.6886 8.6944 8.6944 14.6603 14.6603 14.9155 14.9155 15.2671 15.2671 k = 0.0976 0.0564 0.1594 ( 2900 PWs) bands (ev): -40.1816 -40.1816 -39.8923 -39.8923 -12.6460 -12.6460 2.0484 2.0484 2.4685 2.4685 2.6945 2.6945 8.6357 8.6357 14.6785 14.6785 14.8926 14.8926 15.2108 15.2108 k = 0.0925 0.0534 0.1510 ( 2900 PWs) bands (ev): -40.1839 -40.1839 -39.8906 -39.8906 -12.6505 -12.6505 2.1077 2.1077 2.4938 2.4938 2.7000 2.7000 8.5786 8.5786 14.6934 14.6934 14.8710 14.8710 15.1573 15.1573 k = 0.0873 0.0504 0.1426 ( 2900 PWs) bands (ev): -40.1861 -40.1861 -39.8890 -39.8890 -12.6548 -12.6548 2.1658 2.1658 2.5183 2.5183 2.7051 2.7051 8.5233 8.5233 14.7050 14.7050 14.8507 14.8507 15.1067 15.1067 k = 0.0822 0.0475 0.1342 ( 2900 PWs) bands (ev): -40.1882 -40.1882 -39.8874 -39.8874 -12.6590 -12.6590 2.2224 2.2224 2.5418 2.5418 2.7098 2.7098 8.4699 8.4699 14.7137 14.7137 14.8316 14.8316 15.0590 15.0590 k = 0.0771 0.0445 0.1258 ( 2904 PWs) bands (ev): -40.1901 -40.1901 -39.8860 -39.8860 -12.6629 -12.6629 2.2774 2.2774 2.5643 2.5643 2.7141 2.7141 8.4186 8.4186 14.7197 14.7197 14.8138 14.8138 15.0142 15.0142 k = 0.0719 0.0415 0.1174 ( 2900 PWs) bands (ev): -40.1920 -40.1920 -39.8846 -39.8846 -12.6666 -12.6666 2.3305 2.3305 2.5856 2.5856 2.7180 2.7180 8.3695 8.3695 14.7233 14.7233 14.7972 14.7972 14.9723 14.9723 k = 0.0668 0.0386 0.1091 ( 2908 PWs) bands (ev): -40.1937 -40.1937 -39.8833 -39.8833 -12.6701 -12.6701 2.3814 2.3814 2.6058 2.6058 2.7217 2.7217 8.3227 8.3227 14.7248 14.7248 14.7819 14.7819 14.9332 14.9332 k = 0.0616 0.0356 0.1007 ( 2902 PWs) bands (ev): -40.1953 -40.1953 -39.8821 -39.8821 -12.6733 -12.6733 2.4298 2.4298 2.6248 2.6248 2.7250 2.7250 8.2785 8.2785 14.7245 14.7245 14.7678 14.7678 14.8971 14.8971 k = 0.0565 0.0326 0.0923 ( 2902 PWs) bands (ev): -40.1968 -40.1968 -39.8810 -39.8810 -12.6763 -12.6763 2.4756 2.4756 2.6424 2.6424 2.7281 2.7281 8.2370 8.2370 14.7228 14.7228 14.7549 14.7549 14.8638 14.8638 k = 0.0514 0.0297 0.0839 ( 2906 PWs) bands (ev): -40.1982 -40.1982 -39.8800 -39.8800 -12.6791 -12.6791 2.5183 2.5183 2.6587 2.6587 2.7309 2.7309 8.1983 8.1983 14.7200 14.7200 14.7432 14.7432 14.8334 14.8334 k = 0.0462 0.0267 0.0755 ( 2908 PWs) bands (ev): -40.1994 -40.1994 -39.8791 -39.8791 -12.6817 -12.6817 2.5578 2.5578 2.6737 2.6737 2.7335 2.7335 8.1626 8.1626 14.7163 14.7163 14.7327 14.7327 14.8059 14.8059 k = 0.0411 0.0237 0.0671 ( 2912 PWs) bands (ev): -40.2006 -40.2006 -39.8783 -39.8783 -12.6839 -12.6839 2.5937 2.5937 2.6872 2.6872 2.7360 2.7360 8.1301 8.1301 14.7122 14.7122 14.7234 14.7234 14.7813 14.7813 k = 0.0360 0.0208 0.0587 ( 2916 PWs) bands (ev): -40.2016 -40.2016 -39.8775 -39.8775 -12.6859 -12.6859 2.6257 2.6257 2.6993 2.6993 2.7384 2.7384 8.1010 8.1010 14.7078 14.7078 14.7152 14.7152 14.7596 14.7596 k = 0.0308 0.0178 0.0503 ( 2916 PWs) bands (ev): -40.2024 -40.2024 -39.8769 -39.8769 -12.6877 -12.6877 2.6534 2.6534 2.7100 2.7100 2.7408 2.7408 8.0754 8.0754 14.7035 14.7035 14.7081 14.7081 14.7408 14.7408 k = 0.0257 0.0148 0.0419 ( 2912 PWs) bands (ev): -40.2031 -40.2031 -39.8764 -39.8764 -12.6892 -12.6892 2.6764 2.6764 2.7197 2.7197 2.7431 2.7431 8.0535 8.0535 14.6994 14.6994 14.7022 14.7022 14.7249 14.7249 k = 0.0205 0.0119 0.0336 ( 2910 PWs) bands (ev): -40.2037 -40.2037 -39.8759 -39.8759 -12.6904 -12.6904 2.6940 2.6940 2.7287 2.7287 2.7454 2.7454 8.0353 8.0353 14.6957 14.6957 14.6973 14.6973 14.7119 14.7119 k = 0.0154 0.0089 0.0252 ( 2892 PWs) bands (ev): -40.2041 -40.2041 -39.8756 -39.8756 -12.6914 -12.6914 2.7061 2.7061 2.7371 2.7371 2.7476 2.7476 8.0211 8.0211 14.6927 14.6927 14.6936 14.6936 14.7018 14.7018 k = 0.0103 0.0059 0.0168 ( 2891 PWs) bands (ev): -40.2045 -40.2045 -39.8754 -39.8754 -12.6921 -12.6921 2.7133 2.7133 2.7444 2.7444 2.7494 2.7494 8.0109 8.0109 14.6903 14.6903 14.6910 14.6910 14.6946 14.6946 k = 0.0051 0.0030 0.0084 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6925 -12.6925 2.7169 2.7169 2.7494 2.7494 2.7507 2.7507 8.0047 8.0047 14.6888 14.6888 14.6895 14.6895 14.6903 14.6903 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6926 -12.6926 2.7180 2.7180 2.7511 2.7511 2.7511 2.7511 8.0027 8.0027 14.6881 14.6881 14.6890 14.6890 14.6890 14.6890 k = 0.0000 0.0000 0.0000 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6926 -12.6926 2.7180 2.7180 2.7511 2.7511 2.7511 2.7511 8.0027 8.0027 14.6881 14.6881 14.6890 14.6890 14.6890 14.6890 k = 0.0085 0.0049 0.0035 ( 2891 PWs) bands (ev): -40.2047 -40.2047 -39.8752 -39.8752 -12.6925 -12.6925 2.7169 2.7169 2.7492 2.7492 2.7507 2.7507 8.0048 8.0048 14.6887 14.6887 14.6898 14.6898 14.6902 14.6902 k = 0.0169 0.0098 0.0069 ( 2891 PWs) bands (ev): -40.2045 -40.2045 -39.8754 -39.8754 -12.6921 -12.6921 2.7130 2.7130 2.7442 2.7442 2.7497 2.7497 8.0111 8.0111 14.6895 14.6895 14.6930 14.6930 14.6936 14.6936 k = 0.0254 0.0147 0.0104 ( 2897 PWs) bands (ev): -40.2041 -40.2041 -39.8756 -39.8756 -12.6914 -12.6914 2.7049 2.7049 2.7374 2.7374 2.7479 2.7479 8.0215 8.0215 14.6906 14.6906 14.6987 14.6987 14.6993 14.6993 k = 0.0339 0.0196 0.0138 ( 2900 PWs) bands (ev): -40.2037 -40.2037 -39.8760 -39.8760 -12.6904 -12.6904 2.6909 2.6909 2.7308 2.7308 2.7454 2.7454 8.0361 8.0361 14.6919 14.6919 14.7065 14.7065 14.7072 14.7072 k = 0.0424 0.0245 0.0173 ( 2906 PWs) bands (ev): -40.2031 -40.2031 -39.8764 -39.8764 -12.6891 -12.6891 2.6703 2.6703 2.7250 2.7250 2.7423 2.7423 8.0546 8.0546 14.6936 14.6936 14.7165 14.7165 14.7172 14.7172 k = 0.0508 0.0294 0.0208 ( 2918 PWs) bands (ev): -40.2024 -40.2024 -39.8770 -39.8770 -12.6876 -12.6876 2.6438 2.6438 2.7197 2.7197 2.7384 2.7384 8.0771 8.0771 14.6954 14.6954 14.7286 14.7286 14.7293 14.7293 k = 0.0593 0.0342 0.0242 ( 2918 PWs) bands (ev): -40.2015 -40.2015 -39.8776 -39.8776 -12.6858 -12.6858 2.6121 2.6121 2.7143 2.7143 2.7340 2.7340 8.1034 8.1034 14.6974 14.6974 14.7427 14.7427 14.7434 14.7434 k = 0.0678 0.0391 0.0277 ( 2912 PWs) bands (ev): -40.2005 -40.2005 -39.8783 -39.8783 -12.6838 -12.6838 2.5756 2.5756 2.7086 2.7086 2.7288 2.7288 8.1334 8.1334 14.6995 14.6995 14.7586 14.7586 14.7594 14.7594 k = 0.0763 0.0440 0.0311 ( 2918 PWs) bands (ev): -40.1993 -40.1993 -39.8792 -39.8792 -12.6814 -12.6814 2.5347 2.5347 2.7025 2.7025 2.7231 2.7231 8.1669 8.1669 14.7014 14.7014 14.7763 14.7763 14.7771 14.7771 k = 0.0847 0.0489 0.0346 ( 2912 PWs) bands (ev): -40.1981 -40.1981 -39.8801 -39.8801 -12.6789 -12.6789 2.4897 2.4897 2.6959 2.6959 2.7167 2.7167 8.2038 8.2038 14.7031 14.7031 14.7955 14.7955 14.7964 14.7964 k = 0.0932 0.0538 0.0381 ( 2912 PWs) bands (ev): -40.1967 -40.1967 -39.8812 -39.8812 -12.6760 -12.6760 2.4409 2.4409 2.6888 2.6888 2.7098 2.7098 8.2440 8.2440 14.7044 14.7044 14.8162 14.8162 14.8171 14.8171 k = 0.1017 0.0587 0.0415 ( 2909 PWs) bands (ev): -40.1951 -40.1951 -39.8823 -39.8823 -12.6729 -12.6729 2.3887 2.3887 2.6812 2.6812 2.7023 2.7023 8.2873 8.2873 14.7053 14.7053 14.8381 14.8381 14.8390 14.8390 k = 0.1102 0.0636 0.0450 ( 2915 PWs) bands (ev): -40.1935 -40.1935 -39.8836 -39.8836 -12.6696 -12.6696 2.3332 2.3332 2.6731 2.6731 2.6943 2.6943 8.3335 8.3335 14.7055 14.7055 14.8610 14.8610 14.8620 14.8620 k = 0.1186 0.0685 0.0484 ( 2912 PWs) bands (ev): -40.1917 -40.1917 -39.8849 -39.8849 -12.6661 -12.6661 2.2749 2.2749 2.6645 2.6645 2.6858 2.6858 8.3826 8.3826 14.7048 14.7048 14.8847 14.8847 14.8858 14.8858 k = 0.1271 0.0734 0.0519 ( 2912 PWs) bands (ev): -40.1898 -40.1898 -39.8863 -39.8863 -12.6623 -12.6623 2.2139 2.2139 2.6555 2.6555 2.6768 2.6768 8.4343 8.4343 14.7032 14.7032 14.9090 14.9090 14.9102 14.9102 k = 0.1356 0.0783 0.0554 ( 2912 PWs) bands (ev): -40.1878 -40.1878 -39.8878 -39.8878 -12.6583 -12.6583 2.1505 2.1505 2.6461 2.6461 2.6674 2.6674 8.4886 8.4886 14.7005 14.7005 14.9337 14.9337 14.9349 14.9349 k = 0.1441 0.0832 0.0588 ( 2911 PWs) bands (ev): -40.1856 -40.1856 -39.8894 -39.8894 -12.6541 -12.6541 2.0850 2.0850 2.6363 2.6363 2.6576 2.6576 8.5454 8.5454 14.6964 14.6964 14.9584 14.9584 14.9596 14.9596 k = 0.1525 0.0881 0.0623 ( 2917 PWs) bands (ev): -40.1834 -40.1834 -39.8911 -39.8911 -12.6497 -12.6497 2.0177 2.0177 2.6261 2.6261 2.6474 2.6474 8.6044 8.6044 14.6908 14.6908 14.9829 14.9829 14.9842 14.9842 k = 0.1610 0.0930 0.0657 ( 2917 PWs) bands (ev): -40.1810 -40.1810 -39.8929 -39.8929 -12.6451 -12.6451 1.9489 1.9489 2.6156 2.6156 2.6369 2.6369 8.6657 8.6657 14.6836 14.6836 15.0069 15.0069 15.0082 15.0082 k = 0.1695 0.0979 0.0692 ( 2917 PWs) bands (ev): -40.1785 -40.1785 -39.8948 -39.8948 -12.6404 -12.6404 1.8787 1.8787 2.6048 2.6048 2.6261 2.6261 8.7291 8.7291 14.6746 14.6746 15.0301 15.0301 15.0315 15.0315 k = 0.1780 0.1027 0.0727 ( 2917 PWs) bands (ev): -40.1759 -40.1759 -39.8968 -39.8968 -12.6355 -12.6355 1.8075 1.8075 2.5937 2.5937 2.6150 2.6150 8.7945 8.7945 14.6636 14.6636 15.0523 15.0523 15.0537 15.0537 k = 0.1864 0.1076 0.0761 ( 2917 PWs) bands (ev): -40.1732 -40.1732 -39.8989 -39.8989 -12.6304 -12.6304 1.7354 1.7354 2.5825 2.5825 2.6037 2.6037 8.8618 8.8618 14.6504 14.6504 15.0731 15.0731 15.0745 15.0745 k = 0.1949 0.1125 0.0796 ( 2929 PWs) bands (ev): -40.1704 -40.1704 -39.9011 -39.9011 -12.6252 -12.6252 1.6628 1.6628 2.5710 2.5710 2.5922 2.5922 8.9310 8.9310 14.6350 14.6350 15.0922 15.0922 15.0937 15.0937 k = 0.2034 0.1174 0.0830 ( 2929 PWs) bands (ev): -40.1675 -40.1675 -39.9033 -39.9033 -12.6198 -12.6198 1.5897 1.5897 2.5594 2.5594 2.5806 2.5806 9.0020 9.0020 14.6172 14.6172 15.1095 15.1095 15.1110 15.1110 k = 0.2119 0.1223 0.0865 ( 2917 PWs) bands (ev): -40.1645 -40.1645 -39.9057 -39.9057 -12.6143 -12.6143 1.5165 1.5165 2.5477 2.5477 2.5688 2.5688 9.0747 9.0747 14.5968 14.5968 15.1247 15.1247 15.1262 15.1262 k = 0.2203 0.1272 0.0900 ( 2917 PWs) bands (ev): -40.1614 -40.1614 -39.9081 -39.9081 -12.6088 -12.6088 1.4434 1.4434 2.5359 2.5359 2.5570 2.5570 9.1490 9.1490 14.5738 14.5738 15.1375 15.1375 15.1390 15.1390 k = 0.2288 0.1321 0.0934 ( 2917 PWs) bands (ev): -40.1582 -40.1582 -39.9106 -39.9106 -12.6031 -12.6031 1.3705 1.3705 2.5240 2.5240 2.5451 2.5451 9.2250 9.2250 14.5480 14.5480 15.1479 15.1479 15.1494 15.1494 k = 0.2373 0.1370 0.0969 ( 2923 PWs) bands (ev): -40.1550 -40.1550 -39.9132 -39.9132 -12.5974 -12.5974 1.2980 1.2980 2.5121 2.5121 2.5332 2.5332 9.3025 9.3025 14.5194 14.5194 15.1556 15.1556 15.1571 15.1571 k = 0.2458 0.1419 0.1003 ( 2923 PWs) bands (ev): -40.1516 -40.1516 -39.9159 -39.9159 -12.5916 -12.5916 1.2261 1.2261 2.5003 2.5003 2.5214 2.5214 9.3814 9.3814 14.4878 14.4878 15.1607 15.1607 15.1622 15.1622 k = 0.2542 0.1468 0.1038 ( 2923 PWs) bands (ev): -40.1481 -40.1481 -39.9187 -39.9187 -12.5858 -12.5858 1.1549 1.1549 2.4885 2.4885 2.5095 2.5095 9.4619 9.4619 14.4533 14.4533 15.1631 15.1631 15.1646 15.1646 k = 0.2627 0.1517 0.1073 ( 2917 PWs) bands (ev): -40.1446 -40.1446 -39.9215 -39.9215 -12.5799 -12.5799 1.0848 1.0848 2.4768 2.4768 2.4978 2.4978 9.5437 9.5437 14.4157 14.4157 15.1628 15.1628 15.1642 15.1642 k = 0.2712 0.1566 0.1107 ( 2926 PWs) bands (ev): -40.1410 -40.1410 -39.9244 -39.9244 -12.5741 -12.5741 1.0157 1.0157 2.4652 2.4652 2.4862 2.4862 9.6269 9.6269 14.3750 14.3750 15.1598 15.1598 15.1612 15.1612 k = 0.2797 0.1615 0.1142 ( 2926 PWs) bands (ev): -40.1373 -40.1373 -39.9274 -39.9274 -12.5682 -12.5682 0.9479 0.9479 2.4538 2.4538 2.4747 2.4747 9.7113 9.7113 14.3312 14.3312 15.1544 15.1544 15.1557 15.1557 k = 0.2881 0.1664 0.1176 ( 2926 PWs) bands (ev): -40.1336 -40.1336 -39.9305 -39.9305 -12.5624 -12.5624 0.8814 0.8814 2.4426 2.4426 2.4635 2.4635 9.7971 9.7971 14.2843 14.2843 15.1466 15.1466 15.1479 15.1479 k = 0.2966 0.1712 0.1211 ( 2926 PWs) bands (ev): -40.1297 -40.1297 -39.9337 -39.9337 -12.5567 -12.5567 0.8165 0.8165 2.4315 2.4315 2.4524 2.4524 9.8840 9.8840 14.2343 14.2343 15.1366 15.1366 15.1378 15.1378 k = 0.3051 0.1761 0.1246 ( 2929 PWs) bands (ev): -40.1259 -40.1259 -39.9369 -39.9369 -12.5509 -12.5509 0.7533 0.7533 2.4207 2.4207 2.4416 2.4416 9.9722 9.9722 14.1812 14.1812 15.1246 15.1246 15.1258 15.1258 k = 0.3136 0.1810 0.1280 ( 2929 PWs) bands (ev): -40.1219 -40.1219 -39.9402 -39.9402 -12.5453 -12.5453 0.6919 0.6919 2.4102 2.4102 2.4310 2.4310 10.0614 10.0614 14.1251 14.1251 15.1109 15.1109 15.1121 15.1121 k = 0.3220 0.1859 0.1315 ( 2929 PWs) bands (ev): -40.1179 -40.1179 -39.9436 -39.9436 -12.5398 -12.5398 0.6323 0.6323 2.4000 2.4000 2.4207 2.4207 10.1517 10.1517 14.0661 14.0661 15.0958 15.0958 15.0969 15.0969 k = 0.3305 0.1908 0.1349 ( 2929 PWs) bands (ev): -40.1139 -40.1139 -39.9470 -39.9470 -12.5343 -12.5343 0.5748 0.5748 2.3900 2.3900 2.4108 2.4108 10.2430 10.2430 14.0041 14.0041 15.0794 15.0794 15.0804 15.0804 k = 0.3390 0.1957 0.1384 ( 2929 PWs) bands (ev): -40.1098 -40.1098 -39.9505 -39.9505 -12.5290 -12.5290 0.5194 0.5194 2.3804 2.3804 2.4011 2.4011 10.3353 10.3353 13.9393 13.9393 15.0620 15.0620 15.0630 15.0630 k = 0.3475 0.2006 0.1418 ( 2929 PWs) bands (ev): -40.1056 -40.1056 -39.9541 -39.9541 -12.5239 -12.5239 0.4663 0.4663 2.3712 2.3712 2.3919 2.3919 10.4284 10.4284 13.8717 13.8717 15.0439 15.0439 15.0449 15.0449 k = 0.3559 0.2055 0.1453 ( 2929 PWs) bands (ev): -40.1014 -40.1014 -39.9578 -39.9578 -12.5189 -12.5189 0.4155 0.4155 2.3623 2.3623 2.3830 2.3830 10.5223 10.5223 13.8016 13.8016 15.0254 15.0254 15.0263 15.0263 k = 0.3644 0.2104 0.1488 ( 2923 PWs) bands (ev): -40.0972 -40.0972 -39.9615 -39.9615 -12.5141 -12.5141 0.3671 0.3671 2.3539 2.3539 2.3745 2.3745 10.6170 10.6170 13.7289 13.7289 15.0066 15.0066 15.0075 15.0075 k = 0.3729 0.2153 0.1522 ( 2935 PWs) bands (ev): -40.0929 -40.0929 -39.9652 -39.9652 -12.5095 -12.5095 0.3212 0.3212 2.3458 2.3458 2.3664 2.3664 10.7123 10.7123 13.6539 13.6539 14.9879 14.9879 14.9887 14.9887 k = 0.3814 0.2202 0.1557 ( 2947 PWs) bands (ev): -40.0887 -40.0887 -39.9690 -39.9690 -12.5051 -12.5051 0.2779 0.2779 2.3382 2.3382 2.3588 2.3588 10.8082 10.8082 13.5767 13.5767 14.9694 14.9694 14.9701 14.9701 k = 0.3898 0.2251 0.1591 ( 2947 PWs) bands (ev): -40.0843 -40.0843 -39.9729 -39.9729 -12.5010 -12.5010 0.2372 0.2372 2.3311 2.3311 2.3517 2.3517 10.9045 10.9045 13.4974 13.4974 14.9513 14.9513 14.9520 14.9520 k = 0.3983 0.2300 0.1626 ( 2947 PWs) bands (ev): -40.0800 -40.0800 -39.9768 -39.9768 -12.4971 -12.4971 0.1993 0.1993 2.3244 2.3244 2.3450 2.3450 11.0010 11.0010 13.4164 13.4164 14.9338 14.9338 14.9345 14.9345 k = 0.4068 0.2349 0.1661 ( 2944 PWs) bands (ev): -40.0756 -40.0756 -39.9808 -39.9808 -12.4934 -12.4934 0.1642 0.1642 2.3182 2.3182 2.3388 2.3388 11.0977 11.0977 13.3337 13.3337 14.9172 14.9172 14.9178 14.9178 k = 0.4153 0.2397 0.1695 ( 2947 PWs) bands (ev): -40.0712 -40.0712 -39.9848 -39.9848 -12.4900 -12.4900 0.1319 0.1319 2.3125 2.3125 2.3330 2.3330 11.1943 11.1943 13.2496 13.2496 14.9015 14.9015 14.9021 14.9021 k = 0.4237 0.2446 0.1730 ( 2938 PWs) bands (ev): -40.0668 -40.0668 -39.9889 -39.9889 -12.4869 -12.4869 0.1026 0.1026 2.3073 2.3073 2.3278 2.3278 11.2906 11.2906 13.1645 13.1645 14.8868 14.8868 14.8874 14.8874 k = 0.4322 0.2495 0.1764 ( 2938 PWs) bands (ev): -40.0624 -40.0624 -39.9930 -39.9930 -12.4841 -12.4841 0.0762 0.0762 2.3027 2.3027 2.3232 2.3232 11.3862 11.3862 13.0787 13.0787 14.8734 14.8734 14.8740 14.8740 k = 0.4407 0.2544 0.1799 ( 2929 PWs) bands (ev): -40.0580 -40.0580 -39.9971 -39.9971 -12.4816 -12.4816 0.0528 0.0528 2.2985 2.2985 2.3190 2.3190 11.4807 11.4807 12.9928 12.9928 14.8614 14.8614 14.8619 14.8619 k = 0.4492 0.2593 0.1834 ( 2929 PWs) bands (ev): -40.0536 -40.0536 -40.0013 -40.0013 -12.4794 -12.4794 0.0325 0.0325 2.2949 2.2949 2.3154 2.3154 11.5733 11.5733 12.9075 12.9075 14.8507 14.8507 14.8512 14.8512 k = 0.4576 0.2642 0.1868 ( 2932 PWs) bands (ev): -40.0492 -40.0492 -40.0056 -40.0056 -12.4776 -12.4776 0.0152 0.0152 2.2919 2.2919 2.3123 2.3123 11.6630 11.6630 12.8239 12.8239 14.8415 14.8415 14.8420 14.8420 k = 0.4661 0.2691 0.1903 ( 2926 PWs) bands (ev): -40.0447 -40.0447 -40.0098 -40.0098 -12.4760 -12.4760 0.0010 0.0010 2.2893 2.2893 2.3098 2.3098 11.7482 11.7482 12.7436 12.7436 14.8339 14.8339 14.8344 14.8344 k = 0.4746 0.2740 0.1937 ( 2926 PWs) bands (ev): -40.0403 -40.0403 -40.0141 -40.0141 -12.4748 -12.4748 -0.0100 -0.0100 2.2874 2.2874 2.3078 2.3078 11.8260 11.8260 12.6696 12.6696 14.8280 14.8280 14.8284 14.8284 k = 0.4831 0.2789 0.1972 ( 2926 PWs) bands (ev): -40.0359 -40.0359 -40.0184 -40.0184 -12.4740 -12.4740 -0.0179 -0.0179 2.2860 2.2860 2.3064 2.3064 11.8917 11.8917 12.6067 12.6067 14.8237 14.8237 14.8241 14.8241 k = 0.4915 0.2838 0.2007 ( 2932 PWs) bands (ev): -40.0315 -40.0315 -40.0227 -40.0227 -12.4734 -12.4734 -0.0227 -0.0227 2.2851 2.2851 2.3056 2.3056 11.9375 11.9375 12.5625 12.5625 14.8211 14.8211 14.8216 14.8216 k = 0.5000 0.2887 0.2041 ( 2938 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4733 -12.4733 -0.0243 -0.0243 2.2848 2.2848 2.3053 2.3053 11.9543 11.9543 12.5463 12.5463 14.8202 14.8202 14.8207 14.8207 k = 0.5000 0.2887 0.2041 ( 2938 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4733 -12.4733 -0.0243 -0.0243 2.2848 2.2848 2.3053 2.3053 11.9543 11.9543 12.5463 12.5463 14.8202 14.8202 14.8207 14.8207 k = 0.5030 0.2801 0.2090 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4732 -12.4732 -0.0237 -0.0237 2.2839 2.2839 2.3043 2.3043 11.9503 11.9503 12.5477 12.5477 14.8222 14.8222 14.8248 14.8248 k = 0.5060 0.2715 0.2138 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0265 -40.0265 -12.4730 -12.4730 -0.0220 -0.0220 2.2809 2.2809 2.3015 2.3015 11.9384 11.9384 12.5518 12.5518 14.8273 14.8273 14.8377 14.8377 k = 0.5089 0.2629 0.2187 ( 2928 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4727 -12.4727 -0.0193 -0.0193 2.2758 2.2758 2.2969 2.2969 11.9190 11.9190 12.5586 12.5586 14.8357 14.8357 14.8590 14.8590 k = 0.5119 0.2543 0.2236 ( 2928 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4723 -12.4723 -0.0154 -0.0154 2.2684 2.2684 2.2909 2.2909 11.8923 11.8923 12.5680 12.5680 14.8475 14.8475 14.8882 14.8882 k = 0.5149 0.2457 0.2284 ( 2929 PWs) bands (ev): -40.0275 -40.0275 -40.0265 -40.0265 -12.4718 -12.4718 -0.0104 -0.0104 2.2585 2.2585 2.2837 2.2837 11.8589 11.8589 12.5800 12.5800 14.8626 14.8626 14.9248 14.9248 k = 0.5179 0.2371 0.2333 ( 2932 PWs) bands (ev): -40.0275 -40.0275 -40.0264 -40.0264 -12.4712 -12.4712 -0.0042 -0.0042 2.2459 2.2459 2.2755 2.2755 11.8194 11.8194 12.5945 12.5945 14.8808 14.8808 14.9684 14.9684 k = 0.5208 0.2285 0.2381 ( 2934 PWs) bands (ev): -40.0274 -40.0274 -40.0263 -40.0263 -12.4704 -12.4704 0.0030 0.0030 2.2308 2.2308 2.2663 2.2663 11.7743 11.7743 12.6113 12.6113 14.9021 14.9021 15.0182 15.0182 k = 0.5238 0.2199 0.2430 ( 2940 PWs) bands (ev): -40.0274 -40.0274 -40.0263 -40.0263 -12.4696 -12.4696 0.0112 0.0112 2.2132 2.2132 2.2561 2.2561 11.7242 11.7242 12.6306 12.6306 14.9264 14.9264 15.0736 15.0736 k = 0.5268 0.2114 0.2479 ( 2936 PWs) bands (ev): -40.0273 -40.0273 -40.0262 -40.0262 -12.4686 -12.4686 0.0206 0.0206 2.1933 2.1933 2.2449 2.2449 11.6696 11.6696 12.6521 12.6521 14.9535 14.9535 15.1339 15.1339 k = 0.5298 0.2028 0.2527 ( 2936 PWs) bands (ev): -40.0272 -40.0272 -40.0260 -40.0260 -12.4676 -12.4676 0.0311 0.0311 2.1713 2.1713 2.2328 2.2328 11.6112 11.6112 12.6760 12.6760 14.9833 14.9833 15.1985 15.1985 k = 0.5327 0.1942 0.2576 ( 2938 PWs) bands (ev): -40.0272 -40.0272 -40.0259 -40.0259 -12.4664 -12.4664 0.0426 0.0426 2.1472 2.1472 2.2197 2.2197 11.5493 11.5493 12.7022 12.7022 15.0155 15.0155 15.2667 15.2667 k = 0.5357 0.1856 0.2624 ( 2942 PWs) bands (ev): -40.0272 -40.0272 -40.0257 -40.0257 -12.4652 -12.4652 0.0551 0.0551 2.1212 2.1212 2.2056 2.2056 11.4845 11.4845 12.7305 12.7305 15.0501 15.0501 15.3379 15.3379 k = 0.5387 0.1770 0.2673 ( 2938 PWs) bands (ev): -40.0272 -40.0272 -40.0254 -40.0254 -12.4639 -12.4639 0.0687 0.0687 2.0935 2.0935 2.1907 2.1907 11.4171 11.4171 12.7611 12.7611 15.0869 15.0869 15.4116 15.4116 k = 0.5417 0.1684 0.2722 ( 2940 PWs) bands (ev): -40.0272 -40.0272 -40.0251 -40.0251 -12.4625 -12.4625 0.0833 0.0833 2.0641 2.0641 2.1750 2.1750 11.3474 11.3474 12.7939 12.7939 15.1255 15.1255 15.4871 15.4871 k = 0.5446 0.1598 0.2770 ( 2938 PWs) bands (ev): -40.0273 -40.0273 -40.0248 -40.0248 -12.4610 -12.4610 0.0989 0.0989 2.0333 2.0333 2.1584 2.1584 11.2759 11.2759 12.8288 12.8288 15.1659 15.1659 15.5641 15.5641 k = 0.5476 0.1512 0.2819 ( 2940 PWs) bands (ev): -40.0274 -40.0274 -40.0245 -40.0245 -12.4595 -12.4595 0.1154 0.1154 2.0011 2.0011 2.1411 2.1411 11.2028 11.2028 12.8658 12.8658 15.2077 15.2077 15.6419 15.6419 k = 0.5506 0.1426 0.2867 ( 2944 PWs) bands (ev): -40.0275 -40.0275 -40.0241 -40.0241 -12.4579 -12.4579 0.1329 0.1329 1.9678 1.9678 2.1232 2.1232 11.1284 11.1284 12.9049 12.9049 15.2507 15.2507 15.7203 15.7203 k = 0.5536 0.1340 0.2916 ( 2944 PWs) bands (ev): -40.0276 -40.0276 -40.0236 -40.0236 -12.4562 -12.4562 0.1514 0.1514 1.9334 1.9334 2.1047 2.1047 11.0529 11.0529 12.9461 12.9461 15.2946 15.2946 15.7986 15.7986 k = 0.5565 0.1254 0.2965 ( 2938 PWs) bands (ev): -40.0278 -40.0278 -40.0232 -40.0232 -12.4545 -12.4545 0.1708 0.1708 1.8982 1.8982 2.0856 2.0856 10.9765 10.9765 12.9892 12.9892 15.3392 15.3392 15.8767 15.8767 k = 0.5595 0.1168 0.3013 ( 2936 PWs) bands (ev): -40.0280 -40.0280 -40.0226 -40.0226 -12.4528 -12.4528 0.1910 0.1910 1.8622 1.8622 2.0661 2.0661 10.8994 10.8994 13.0342 13.0342 15.3842 15.3842 15.9540 15.9540 k = 0.5625 0.1083 0.3062 ( 2942 PWs) bands (ev): -40.0283 -40.0283 -40.0221 -40.0221 -12.4510 -12.4510 0.2121 0.2121 1.8257 1.8257 2.0462 2.0462 10.8217 10.8217 13.0811 13.0811 15.4294 15.4294 16.0303 16.0303 k = 0.5655 0.0997 0.3110 ( 2934 PWs) bands (ev): -40.0286 -40.0286 -40.0215 -40.0215 -12.4493 -12.4493 0.2340 0.2340 1.7887 1.7887 2.0260 2.0260 10.7438 10.7438 13.1297 13.1297 15.4744 15.4744 16.1053 16.1053 k = 0.5685 0.0911 0.3159 ( 2936 PWs) bands (ev): -40.0289 -40.0289 -40.0208 -40.0208 -12.4475 -12.4475 0.2566 0.2566 1.7516 1.7516 2.0056 2.0056 10.6656 10.6656 13.1802 13.1802 15.5191 15.5191 16.1786 16.1786 k = 0.5714 0.0825 0.3208 ( 2928 PWs) bands (ev): -40.0293 -40.0293 -40.0201 -40.0201 -12.4457 -12.4457 0.2801 0.2801 1.7143 1.7143 1.9849 1.9849 10.5873 10.5873 13.2322 13.2322 15.5631 15.5631 16.2499 16.2499 k = 0.5744 0.0739 0.3256 ( 2934 PWs) bands (ev): -40.0297 -40.0297 -40.0194 -40.0194 -12.4439 -12.4439 0.3041 0.3041 1.6771 1.6771 1.9642 1.9642 10.5092 10.5092 13.2859 13.2859 15.6061 15.6061 16.3192 16.3192 k = 0.5774 0.0653 0.3305 ( 2938 PWs) bands (ev): -40.0301 -40.0301 -40.0187 -40.0187 -12.4421 -12.4421 0.3289 0.3289 1.6401 1.6401 1.9434 1.9434 10.4312 10.4312 13.3411 13.3411 15.6481 15.6481 16.3861 16.3861 k = 0.5804 0.0567 0.3353 ( 2938 PWs) bands (ev): -40.0307 -40.0307 -40.0178 -40.0178 -12.4404 -12.4404 0.3542 0.3542 1.6035 1.6035 1.9227 1.9227 10.3535 10.3535 13.3977 13.3977 15.6886 15.6886 16.4504 16.4504 k = 0.5833 0.0481 0.3402 ( 2934 PWs) bands (ev): -40.0312 -40.0312 -40.0170 -40.0170 -12.4387 -12.4387 0.3800 0.3800 1.5675 1.5675 1.9020 1.9020 10.2763 10.2763 13.4556 13.4556 15.7276 15.7276 16.5121 16.5121 k = 0.5863 0.0395 0.3451 ( 2934 PWs) bands (ev): -40.0318 -40.0318 -40.0161 -40.0161 -12.4370 -12.4370 0.4062 0.4062 1.5322 1.5322 1.8815 1.8815 10.1997 10.1997 13.5147 13.5147 15.7648 15.7648 16.5709 16.5709 k = 0.5893 0.0309 0.3499 ( 2936 PWs) bands (ev): -40.0325 -40.0325 -40.0151 -40.0151 -12.4354 -12.4354 0.4328 0.4328 1.4978 1.4978 1.8613 1.8613 10.1238 10.1238 13.5750 13.5750 15.8000 15.8000 16.6267 16.6267 k = 0.5923 0.0223 0.3548 ( 2938 PWs) bands (ev): -40.0332 -40.0332 -40.0141 -40.0141 -12.4338 -12.4338 0.4597 0.4597 1.4644 1.4644 1.8413 1.8413 10.0486 10.0486 13.6362 13.6362 15.8332 15.8332 16.6796 16.6796 k = 0.5952 0.0137 0.3596 ( 2938 PWs) bands (ev): -40.0339 -40.0339 -40.0131 -40.0131 -12.4323 -12.4323 0.4868 0.4868 1.4324 1.4324 1.8217 1.8217 9.9743 9.9743 13.6984 13.6984 15.8642 15.8642 16.7293 16.7293 k = 0.5982 0.0052 0.3645 ( 2938 PWs) bands (ev): -40.0347 -40.0347 -40.0120 -40.0120 -12.4309 -12.4309 0.5138 0.5138 1.4017 1.4017 1.8024 1.8024 9.9011 9.9011 13.7613 13.7613 15.8930 15.8930 16.7759 16.7759 k = 0.6012-0.0034 0.3694 ( 2932 PWs) bands (ev): -40.0356 -40.0356 -40.0109 -40.0109 -12.4296 -12.4296 0.5408 0.5408 1.3728 1.3728 1.7837 1.7837 9.8289 9.8289 13.8249 13.8249 15.9194 15.9194 16.8194 16.8194 k = 0.6042-0.0120 0.3742 ( 2935 PWs) bands (ev): -40.0365 -40.0365 -40.0098 -40.0098 -12.4284 -12.4284 0.5676 0.5676 1.3456 1.3456 1.7654 1.7654 9.7580 9.7580 13.8890 13.8890 15.9434 15.9434 16.8597 16.8597 k = 0.6071-0.0206 0.3791 ( 2933 PWs) bands (ev): -40.0375 -40.0375 -40.0085 -40.0085 -12.4273 -12.4273 0.5939 0.5939 1.3206 1.3206 1.7477 1.7477 9.6885 9.6885 13.9535 13.9535 15.9651 15.9651 16.8969 16.8969 k = 0.6101-0.0292 0.3839 ( 2933 PWs) bands (ev): -40.0386 -40.0386 -40.0073 -40.0073 -12.4264 -12.4264 0.6196 0.6196 1.2979 1.2979 1.7307 1.7307 9.6203 9.6203 14.0181 14.0181 15.9844 15.9844 16.9311 16.9311 k = 0.6131-0.0378 0.3888 ( 2937 PWs) bands (ev): -40.0397 -40.0397 -40.0060 -40.0060 -12.4255 -12.4255 0.6444 0.6444 1.2779 1.2779 1.7143 1.7143 9.5537 9.5537 14.0829 14.0829 16.0013 16.0013 16.9622 16.9622 k = 0.6161-0.0464 0.3937 ( 2937 PWs) bands (ev): -40.0409 -40.0409 -40.0047 -40.0047 -12.4248 -12.4248 0.6681 0.6681 1.2607 1.2607 1.6986 1.6986 9.4888 9.4888 14.1476 14.1476 16.0159 16.0159 16.9904 16.9904 k = 0.6190-0.0550 0.3985 ( 2944 PWs) bands (ev): -40.0421 -40.0421 -40.0033 -40.0033 -12.4242 -12.4242 0.6904 0.6904 1.2467 1.2467 1.6836 1.6836 9.4256 9.4256 14.2120 14.2120 16.0283 16.0283 17.0157 17.0157 k = 0.6220-0.0636 0.4034 ( 2940 PWs) bands (ev): -40.0434 -40.0434 -40.0019 -40.0019 -12.4238 -12.4238 0.7111 0.7111 1.2362 1.2362 1.6695 1.6695 9.3642 9.3642 14.2760 14.2760 16.0384 16.0384 17.0383 17.0383 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.6200-0.0693 0.4164 ( 2934 PWs) bands (ev): -40.0447 -40.0447 -40.0005 -40.0005 -12.4235 -12.4235 0.7304 0.7304 1.2295 1.2295 1.6550 1.6550 9.3069 9.3069 14.3335 14.3335 16.0508 16.0508 17.0578 17.0578 k = 0.6150-0.0664 0.4246 ( 2940 PWs) bands (ev): -40.0446 -40.0446 -40.0006 -40.0006 -12.4235 -12.4235 0.7318 0.7318 1.2295 1.2295 1.6514 1.6514 9.3132 9.3132 14.3158 14.3158 16.0636 16.0636 17.0568 17.0568 k = 0.6100-0.0635 0.4327 ( 2931 PWs) bands (ev): -40.0444 -40.0444 -40.0008 -40.0008 -12.4233 -12.4233 0.7343 0.7343 1.2295 1.2295 1.6455 1.6455 9.3237 9.3237 14.2871 14.2871 16.0842 16.0842 17.0552 17.0552 k = 0.6050-0.0606 0.4409 ( 2935 PWs) bands (ev): -40.0441 -40.0441 -40.0010 -40.0010 -12.4232 -12.4232 0.7377 0.7377 1.2296 1.2296 1.6373 1.6373 9.3382 9.3382 14.2485 14.2485 16.1115 16.1115 17.0529 17.0529 k = 0.6000-0.0577 0.4491 ( 2939 PWs) bands (ev): -40.0438 -40.0438 -40.0013 -40.0013 -12.4230 -12.4230 0.7421 0.7421 1.2297 1.2297 1.6270 1.6270 9.3566 9.3566 14.2013 14.2013 16.1444 16.1444 17.0499 17.0499 k = 0.5950-0.0548 0.4572 ( 2942 PWs) bands (ev): -40.0434 -40.0434 -40.0017 -40.0017 -12.4227 -12.4227 0.7474 0.7474 1.2298 1.2298 1.6145 1.6145 9.3786 9.3786 14.1469 14.1469 16.1818 16.1818 17.0463 17.0463 k = 0.5900-0.0520 0.4654 ( 2940 PWs) bands (ev): -40.0429 -40.0429 -40.0022 -40.0022 -12.4224 -12.4224 0.7536 0.7536 1.2300 1.2300 1.6001 1.6001 9.4041 9.4041 14.0868 14.0868 16.2222 16.2222 17.0421 17.0421 k = 0.5850-0.0491 0.4736 ( 2940 PWs) bands (ev): -40.0423 -40.0423 -40.0027 -40.0027 -12.4221 -12.4221 0.7607 0.7607 1.2302 1.2302 1.5838 1.5838 9.4327 9.4327 14.0221 14.0221 16.2648 16.2648 17.0371 17.0371 k = 0.5800-0.0462 0.4817 ( 2940 PWs) bands (ev): -40.0416 -40.0416 -40.0033 -40.0033 -12.4217 -12.4217 0.7687 0.7687 1.2305 1.2305 1.5658 1.5658 9.4640 9.4640 13.9542 13.9542 16.3086 16.3086 17.0315 17.0315 k = 0.5750-0.0433 0.4899 ( 2946 PWs) bands (ev): -40.0409 -40.0409 -40.0040 -40.0040 -12.4213 -12.4213 0.7775 0.7775 1.2308 1.2308 1.5463 1.5463 9.4978 9.4978 13.8841 13.8841 16.3528 16.3528 17.0251 17.0251 k = 0.5700-0.0404 0.4981 ( 2945 PWs) bands (ev): -40.0401 -40.0401 -40.0048 -40.0048 -12.4209 -12.4209 0.7870 0.7870 1.2312 1.2312 1.5256 1.5256 9.5336 9.5336 13.8130 13.8130 16.3968 16.3968 17.0181 17.0181 k = 0.5650-0.0375 0.5062 ( 2943 PWs) bands (ev): -40.0393 -40.0393 -40.0056 -40.0056 -12.4205 -12.4205 0.7973 0.7973 1.2317 1.2317 1.5037 1.5037 9.5708 9.5708 13.7418 13.7418 16.4399 16.4399 17.0104 17.0104 k = 0.5600-0.0346 0.5144 ( 2943 PWs) bands (ev): -40.0384 -40.0384 -40.0065 -40.0065 -12.4201 -12.4201 0.8081 0.8081 1.2323 1.2323 1.4809 1.4809 9.6090 9.6090 13.6714 13.6714 16.4819 16.4819 17.0019 17.0019 k = 0.5550-0.0318 0.5226 ( 2943 PWs) bands (ev): -40.0374 -40.0374 -40.0074 -40.0074 -12.4196 -12.4196 0.8196 0.8196 1.2330 1.2330 1.4574 1.4574 9.6477 9.6477 13.6027 13.6027 16.5224 16.5224 16.9928 16.9928 k = 0.5500-0.0289 0.5307 ( 2953 PWs) bands (ev): -40.0363 -40.0363 -40.0084 -40.0084 -12.4192 -12.4192 0.8315 0.8315 1.2339 1.2339 1.4336 1.4336 9.6862 9.6862 13.5364 13.5364 16.5612 16.5612 16.9828 16.9828 k = 0.5450-0.0260 0.5389 ( 2955 PWs) bands (ev): -40.0352 -40.0352 -40.0095 -40.0095 -12.4187 -12.4187 0.8436 0.8436 1.2349 1.2349 1.4096 1.4096 9.7239 9.7239 13.4735 13.4735 16.5981 16.5981 16.9722 16.9722 k = 0.5400-0.0231 0.5471 ( 2955 PWs) bands (ev): -40.0340 -40.0340 -40.0107 -40.0107 -12.4183 -12.4183 0.8560 0.8560 1.2360 1.2360 1.3859 1.3859 9.7602 9.7602 13.4146 13.4146 16.6331 16.6331 16.9608 16.9608 k = 0.5350-0.0202 0.5552 ( 2949 PWs) bands (ev): -40.0327 -40.0327 -40.0119 -40.0119 -12.4179 -12.4179 0.8683 0.8683 1.2373 1.2373 1.3627 1.3627 9.7943 9.7943 13.3605 13.3605 16.6660 16.6660 16.9486 16.9486 k = 0.5300-0.0173 0.5634 ( 2949 PWs) bands (ev): -40.0314 -40.0314 -40.0132 -40.0132 -12.4175 -12.4175 0.8802 0.8802 1.2388 1.2388 1.3405 1.3405 9.8257 9.8257 13.3119 13.3119 16.6968 16.6968 16.9356 16.9356 k = 0.5250-0.0144 0.5715 ( 2955 PWs) bands (ev): -40.0300 -40.0300 -40.0145 -40.0145 -12.4172 -12.4172 0.8915 0.8915 1.2405 1.2405 1.3198 1.3198 9.8536 9.8536 13.2695 13.2695 16.7255 16.7255 16.9219 16.9219 k = 0.5200-0.0115 0.5797 ( 2957 PWs) bands (ev): -40.0286 -40.0286 -40.0160 -40.0160 -12.4169 -12.4169 0.9018 0.9018 1.2423 1.2423 1.3011 1.3011 9.8775 9.8775 13.2339 13.2339 16.7522 16.7522 16.9074 16.9074 k = 0.5150-0.0087 0.5879 ( 2957 PWs) bands (ev): -40.0271 -40.0271 -40.0174 -40.0174 -12.4167 -12.4167 0.9106 0.9106 1.2441 1.2441 1.2851 1.2851 9.8967 9.8967 13.2057 13.2057 16.7769 16.7769 16.8920 16.8920 k = 0.5100-0.0058 0.5960 ( 2953 PWs) bands (ev): -40.0255 -40.0255 -40.0190 -40.0190 -12.4165 -12.4165 0.9174 0.9174 1.2456 1.2456 1.2727 1.2727 9.9108 9.9108 13.1852 13.1852 16.7995 16.7995 16.8760 16.8760 k = 0.5050-0.0029 0.6042 ( 2936 PWs) bands (ev): -40.0239 -40.0239 -40.0205 -40.0205 -12.4164 -12.4164 0.9218 0.9218 1.2464 1.2464 1.2651 1.2651 9.9195 9.9195 13.1728 13.1728 16.8199 16.8199 16.8596 16.8596 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4163 -12.4163 0.9233 0.9233 1.2464 1.2464 1.2628 1.2628 9.9224 9.9224 13.1687 13.1687 16.8334 16.8334 16.8474 16.8474 k = 0.5000-0.0000 0.6124 ( 2936 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4163 -12.4163 0.9233 0.9233 1.2464 1.2464 1.2628 1.2628 9.9224 9.9224 13.1687 13.1687 16.8334 16.8334 16.8474 16.8474 k = 0.5000 0.0059 0.6040 ( 2938 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4164 -12.4164 0.9194 0.9194 1.2487 1.2487 1.2654 1.2654 9.9238 9.9238 13.1685 13.1685 16.8320 16.8320 16.8460 16.8460 k = 0.5000 0.0118 0.5957 ( 2952 PWs) bands (ev): -40.0222 -40.0222 -40.0222 -40.0222 -12.4166 -12.4166 0.9082 0.9082 1.2541 1.2541 1.2742 1.2742 9.9280 9.9280 13.1678 13.1678 16.8277 16.8277 16.8420 16.8420 k = 0.5000 0.0177 0.5874 ( 2956 PWs) bands (ev): -40.0223 -40.0223 -40.0223 -40.0223 -12.4169 -12.4169 0.8911 0.8911 1.2604 1.2604 1.2901 1.2901 9.9349 9.9349 13.1667 13.1667 16.8202 16.8202 16.8356 16.8356 k = 0.5000 0.0236 0.5790 ( 2962 PWs) bands (ev): -40.0223 -40.0223 -40.0223 -40.0223 -12.4173 -12.4173 0.8695 0.8695 1.2678 1.2678 1.3114 1.3114 9.9447 9.9447 13.1651 13.1651 16.8090 16.8090 16.8273 16.8273 k = 0.5000 0.0295 0.5707 ( 2958 PWs) bands (ev): -40.0224 -40.0224 -40.0223 -40.0223 -12.4178 -12.4178 0.8447 0.8447 1.2765 1.2765 1.3365 1.3365 9.9572 9.9572 13.1631 13.1631 16.7940 16.7940 16.8172 16.8172 k = 0.5000 0.0353 0.5624 ( 2954 PWs) bands (ev): -40.0224 -40.0224 -40.0224 -40.0224 -12.4184 -12.4184 0.8177 0.8177 1.2869 1.2869 1.3642 1.3642 9.9724 9.9724 13.1606 13.1606 16.7750 16.7750 16.8053 16.8053 k = 0.5000 0.0412 0.5541 ( 2958 PWs) bands (ev): -40.0225 -40.0225 -40.0224 -40.0224 -12.4192 -12.4192 0.7892 0.7892 1.2989 1.2989 1.3937 1.3937 9.9904 9.9904 13.1576 13.1576 16.7521 16.7521 16.7915 16.7915 k = 0.5000 0.0471 0.5457 ( 2956 PWs) bands (ev): -40.0226 -40.0226 -40.0225 -40.0225 -12.4200 -12.4200 0.7597 0.7597 1.3127 1.3127 1.4243 1.4243 10.0110 10.0110 13.1540 13.1540 16.7253 16.7253 16.7755 16.7755 k = 0.5000 0.0530 0.5374 ( 2948 PWs) bands (ev): -40.0227 -40.0227 -40.0226 -40.0226 -12.4210 -12.4210 0.7296 0.7296 1.3281 1.3281 1.4558 1.4558 10.0344 10.0344 13.1499 13.1499 16.6947 16.6947 16.7574 16.7574 k = 0.5000 0.0589 0.5291 ( 2948 PWs) bands (ev): -40.0228 -40.0228 -40.0227 -40.0227 -12.4221 -12.4221 0.6991 0.6991 1.3451 1.3451 1.4878 1.4878 10.0604 10.0604 13.1453 13.1453 16.6602 16.6602 16.7371 16.7371 k = 0.5000 0.0648 0.5207 ( 2950 PWs) bands (ev): -40.0229 -40.0229 -40.0227 -40.0227 -12.4232 -12.4232 0.6685 0.6685 1.3637 1.3637 1.5201 1.5201 10.0890 10.0890 13.1400 13.1400 16.6218 16.6218 16.7144 16.7144 k = 0.5000 0.0707 0.5124 ( 2946 PWs) bands (ev): -40.0230 -40.0230 -40.0228 -40.0228 -12.4244 -12.4244 0.6379 0.6379 1.3839 1.3839 1.5526 1.5526 10.1201 10.1201 13.1341 13.1341 16.5797 16.5797 16.6893 16.6893 k = 0.5000 0.0766 0.5041 ( 2946 PWs) bands (ev): -40.0231 -40.0231 -40.0229 -40.0229 -12.4258 -12.4258 0.6073 0.6073 1.4056 1.4056 1.5851 1.5851 10.1539 10.1539 13.1275 13.1275 16.5338 16.5338 16.6618 16.6618 k = 0.5000 0.0825 0.4957 ( 2946 PWs) bands (ev): -40.0232 -40.0232 -40.0230 -40.0230 -12.4272 -12.4272 0.5771 0.5771 1.4287 1.4287 1.6175 1.6175 10.1900 10.1900 13.1202 13.1202 16.4843 16.4843 16.6317 16.6317 k = 0.5000 0.0884 0.4874 ( 2948 PWs) bands (ev): -40.0234 -40.0234 -40.0232 -40.0232 -12.4287 -12.4287 0.5471 0.5471 1.4531 1.4531 1.6497 1.6497 10.2287 10.2287 13.1121 13.1121 16.4313 16.4313 16.5990 16.5990 k = 0.5000 0.0943 0.4791 ( 2944 PWs) bands (ev): -40.0235 -40.0235 -40.0233 -40.0233 -12.4302 -12.4302 0.5175 0.5175 1.4789 1.4789 1.6817 1.6817 10.2697 10.2697 13.1033 13.1033 16.3751 16.3751 16.5637 16.5637 k = 0.5000 0.1002 0.4707 ( 2952 PWs) bands (ev): -40.0237 -40.0237 -40.0234 -40.0234 -12.4318 -12.4318 0.4883 0.4883 1.5058 1.5058 1.7133 1.7133 10.3130 10.3130 13.0936 13.0936 16.3159 16.3159 16.5258 16.5258 k = 0.5000 0.1060 0.4624 ( 2952 PWs) bands (ev): -40.0239 -40.0239 -40.0235 -40.0235 -12.4335 -12.4335 0.4596 0.4596 1.5339 1.5339 1.7446 1.7446 10.3586 10.3586 13.0830 13.0830 16.2538 16.2538 16.4852 16.4852 k = 0.5000 0.1119 0.4541 ( 2954 PWs) bands (ev): -40.0240 -40.0240 -40.0237 -40.0237 -12.4352 -12.4352 0.4314 0.4314 1.5630 1.5630 1.7754 1.7754 10.4063 10.4063 13.0715 13.0715 16.1894 16.1894 16.4418 16.4418 k = 0.5000 0.1178 0.4457 ( 2952 PWs) bands (ev): -40.0242 -40.0242 -40.0238 -40.0238 -12.4369 -12.4369 0.4038 0.4038 1.5930 1.5930 1.8058 1.8058 10.4562 10.4562 13.0591 13.0591 16.1229 16.1229 16.3958 16.3958 k = 0.5000 0.1237 0.4374 ( 2952 PWs) bands (ev): -40.0244 -40.0244 -40.0239 -40.0239 -12.4387 -12.4387 0.3769 0.3769 1.6239 1.6239 1.8356 1.8356 10.5081 10.5081 13.0457 13.0457 16.0548 16.0548 16.3471 16.3471 k = 0.5000 0.1296 0.4291 ( 2950 PWs) bands (ev): -40.0245 -40.0245 -40.0241 -40.0241 -12.4405 -12.4405 0.3505 0.3505 1.6554 1.6554 1.8648 1.8648 10.5619 10.5619 13.0312 13.0312 15.9853 15.9853 16.2958 16.2958 k = 0.5000 0.1355 0.4207 ( 2950 PWs) bands (ev): -40.0247 -40.0247 -40.0242 -40.0242 -12.4423 -12.4423 0.3249 0.3249 1.6876 1.6876 1.8933 1.8933 10.6175 10.6175 13.0157 13.0157 15.9151 15.9151 16.2419 16.2419 k = 0.5000 0.1414 0.4124 ( 2950 PWs) bands (ev): -40.0249 -40.0249 -40.0243 -40.0243 -12.4441 -12.4441 0.3000 0.3000 1.7203 1.7203 1.9212 1.9212 10.6748 10.6748 12.9992 12.9992 15.8445 15.8445 16.1855 16.1855 k = 0.5000 0.1473 0.4041 ( 2940 PWs) bands (ev): -40.0250 -40.0250 -40.0245 -40.0245 -12.4459 -12.4459 0.2759 0.2759 1.7533 1.7533 1.9484 1.9484 10.7338 10.7338 12.9817 12.9817 15.7739 15.7739 16.1268 16.1268 k = 0.5000 0.1532 0.3958 ( 2940 PWs) bands (ev): -40.0252 -40.0252 -40.0246 -40.0246 -12.4477 -12.4477 0.2525 0.2525 1.7866 1.7866 1.9747 1.9747 10.7942 10.7942 12.9631 12.9631 15.7038 15.7038 16.0658 16.0658 k = 0.5000 0.1591 0.3874 ( 2940 PWs) bands (ev): -40.0254 -40.0254 -40.0247 -40.0247 -12.4495 -12.4495 0.2299 0.2299 1.8199 1.8199 2.0003 2.0003 10.8560 10.8560 12.9435 12.9435 15.6346 15.6346 16.0027 16.0027 k = 0.5000 0.1650 0.3791 ( 2940 PWs) bands (ev): -40.0256 -40.0256 -40.0249 -40.0249 -12.4513 -12.4513 0.2082 0.2082 1.8533 1.8533 2.0251 2.0251 10.9189 10.9189 12.9229 12.9229 15.5668 15.5668 15.9378 15.9378 k = 0.5000 0.1708 0.3708 ( 2940 PWs) bands (ev): -40.0257 -40.0257 -40.0250 -40.0250 -12.4531 -12.4531 0.1873 0.1873 1.8864 1.8864 2.0489 2.0489 10.9828 10.9828 12.9014 12.9014 15.5006 15.5006 15.8712 15.8712 k = 0.5000 0.1767 0.3624 ( 2940 PWs) bands (ev): -40.0259 -40.0259 -40.0251 -40.0251 -12.4548 -12.4548 0.1673 0.1673 1.9193 1.9193 2.0719 2.0719 11.0475 11.0475 12.8791 12.8791 15.4365 15.4365 15.8031 15.8031 k = 0.5000 0.1826 0.3541 ( 2938 PWs) bands (ev): -40.0261 -40.0261 -40.0253 -40.0253 -12.4565 -12.4565 0.1482 0.1482 1.9516 1.9516 2.0939 2.0939 11.1128 11.1128 12.8561 12.8561 15.3747 15.3747 15.7339 15.7339 k = 0.5000 0.1885 0.3458 ( 2938 PWs) bands (ev): -40.0262 -40.0262 -40.0254 -40.0254 -12.4581 -12.4581 0.1300 0.1300 1.9833 1.9833 2.1149 2.1149 11.1784 11.1784 12.8326 12.8326 15.3155 15.3155 15.6639 15.6639 k = 0.5000 0.1944 0.3374 ( 2936 PWs) bands (ev): -40.0264 -40.0264 -40.0255 -40.0255 -12.4597 -12.4597 0.1128 0.1128 2.0143 2.0143 2.1349 2.1349 11.2442 11.2442 12.8086 12.8086 15.2593 15.2593 15.5933 15.5933 k = 0.5000 0.2003 0.3291 ( 2932 PWs) bands (ev): -40.0265 -40.0265 -40.0256 -40.0256 -12.4612 -12.4612 0.0965 0.0965 2.0443 2.0443 2.1539 2.1539 11.3097 11.3097 12.7844 12.7844 15.2060 15.2060 15.5227 15.5227 k = 0.5000 0.2062 0.3208 ( 2936 PWs) bands (ev): -40.0267 -40.0267 -40.0258 -40.0258 -12.4627 -12.4627 0.0812 0.0812 2.0732 2.0732 2.1719 2.1719 11.3747 11.3747 12.7601 12.7601 15.1560 15.1560 15.4523 15.4523 k = 0.5000 0.2121 0.3124 ( 2934 PWs) bands (ev): -40.0268 -40.0268 -40.0259 -40.0259 -12.4641 -12.4641 0.0668 0.0668 2.1009 2.1009 2.1887 2.1887 11.4387 11.4387 12.7360 12.7360 15.1094 15.1094 15.3828 15.3828 k = 0.5000 0.2180 0.3041 ( 2940 PWs) bands (ev): -40.0269 -40.0269 -40.0260 -40.0260 -12.4653 -12.4653 0.0535 0.0535 2.1272 2.1272 2.2045 2.2045 11.5015 11.5015 12.7124 12.7124 15.0662 15.0662 15.3144 15.3144 k = 0.5000 0.2239 0.2958 ( 2938 PWs) bands (ev): -40.0270 -40.0270 -40.0261 -40.0261 -12.4666 -12.4666 0.0412 0.0412 2.1519 2.1519 2.2191 2.2191 11.5625 11.5625 12.6894 12.6894 15.0265 15.0265 15.2479 15.2479 k = 0.5000 0.2298 0.2874 ( 2938 PWs) bands (ev): -40.0271 -40.0271 -40.0261 -40.0261 -12.4677 -12.4677 0.0299 0.0299 2.1750 2.1750 2.2327 2.2327 11.6213 11.6213 12.6673 12.6673 14.9903 14.9903 15.1838 15.1838 k = 0.5000 0.2357 0.2791 ( 2930 PWs) bands (ev): -40.0272 -40.0272 -40.0262 -40.0262 -12.4687 -12.4687 0.0197 0.0197 2.1961 2.1961 2.2451 2.2451 11.6772 11.6772 12.6464 12.6464 14.9577 14.9577 15.1227 15.1227 k = 0.5000 0.2415 0.2708 ( 2932 PWs) bands (ev): -40.0273 -40.0273 -40.0263 -40.0263 -12.4697 -12.4697 0.0105 0.0105 2.2153 2.2153 2.2564 2.2564 11.7298 11.7298 12.6269 12.6269 14.9286 14.9286 15.0653 15.0653 k = 0.5000 0.2474 0.2624 ( 2932 PWs) bands (ev): -40.0274 -40.0274 -40.0264 -40.0264 -12.4705 -12.4705 0.0024 0.0024 2.2322 2.2322 2.2667 2.2667 11.7784 11.7784 12.6090 12.6090 14.9030 14.9030 15.0122 15.0122 k = 0.5000 0.2533 0.2541 ( 2930 PWs) bands (ev): -40.0275 -40.0275 -40.0264 -40.0264 -12.4712 -12.4712 -0.0047 -0.0047 2.2469 2.2469 2.2759 2.2759 11.8223 11.8223 12.5930 12.5930 14.8810 14.8810 14.9643 14.9643 k = 0.5000 0.2592 0.2458 ( 2928 PWs) bands (ev): -40.0275 -40.0275 -40.0265 -40.0265 -12.4718 -12.4718 -0.0106 -0.0106 2.2591 2.2591 2.2841 2.2841 11.8609 11.8609 12.5792 12.5792 14.8624 14.8624 14.9222 14.9222 k = 0.5000 0.2651 0.2375 ( 2926 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4723 -12.4723 -0.0155 -0.0155 2.2688 2.2688 2.2912 2.2912 11.8936 11.8936 12.5675 12.5675 14.8473 14.8473 14.8866 14.8866 k = 0.5000 0.2710 0.2291 ( 2926 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4727 -12.4727 -0.0194 -0.0194 2.2760 2.2760 2.2971 2.2971 11.9197 11.9197 12.5583 12.5583 14.8355 14.8355 14.8581 14.8581 k = 0.5000 0.2769 0.2208 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0265 -40.0265 -12.4730 -12.4730 -0.0221 -0.0221 2.2810 2.2810 2.3015 2.3015 11.9388 11.9388 12.5517 12.5517 14.8271 14.8271 14.8373 14.8373 k = 0.5000 0.2828 0.2125 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4732 -12.4732 -0.0237 -0.0237 2.2839 2.2839 2.3043 2.3043 11.9504 11.9504 12.5476 12.5476 14.8221 14.8221 14.8247 14.8247 k = 0.5000 0.2887 0.2041 ( 2938 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4733 -12.4733 -0.0243 -0.0243 2.2848 2.2848 2.3053 2.3053 11.9543 11.9543 12.5463 12.5463 14.8202 14.8202 14.8207 14.8207 k = 0.5000 0.2887 0.2041 ( 2938 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4733 -12.4733 -0.0243 -0.0243 2.2848 2.2848 2.3053 2.3053 11.9543 11.9543 12.5463 12.5463 14.8202 14.8202 14.8207 14.8207 k = 0.4970 0.2870 0.2138 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0266 -40.0266 -12.4732 -12.4732 -0.0237 -0.0237 2.2839 2.2839 2.3043 2.3043 11.9503 11.9503 12.5477 12.5477 14.8222 14.8222 14.8248 14.8248 k = 0.4940 0.2852 0.2236 ( 2928 PWs) bands (ev): -40.0277 -40.0277 -40.0265 -40.0265 -12.4730 -12.4730 -0.0220 -0.0220 2.2809 2.2809 2.3015 2.3015 11.9384 11.9384 12.5518 12.5518 14.8273 14.8273 14.8377 14.8377 k = 0.4911 0.2835 0.2333 ( 2928 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4727 -12.4727 -0.0193 -0.0193 2.2758 2.2758 2.2969 2.2969 11.9190 11.9190 12.5586 12.5586 14.8357 14.8357 14.8590 14.8590 k = 0.4881 0.2818 0.2430 ( 2928 PWs) bands (ev): -40.0276 -40.0276 -40.0265 -40.0265 -12.4723 -12.4723 -0.0154 -0.0154 2.2684 2.2684 2.2909 2.2909 11.8923 11.8923 12.5680 12.5680 14.8475 14.8475 14.8882 14.8882 k = 0.4851 0.2801 0.2527 ( 2929 PWs) bands (ev): -40.0275 -40.0275 -40.0265 -40.0265 -12.4718 -12.4718 -0.0104 -0.0104 2.2585 2.2585 2.2837 2.2837 11.8589 11.8589 12.5800 12.5800 14.8626 14.8626 14.9248 14.9248 k = 0.4821 0.2784 0.2624 ( 2932 PWs) bands (ev): -40.0275 -40.0275 -40.0264 -40.0264 -12.4712 -12.4712 -0.0042 -0.0042 2.2459 2.2459 2.2755 2.2755 11.8194 11.8194 12.5945 12.5945 14.8808 14.8808 14.9684 14.9684 k = 0.4792 0.2766 0.2722 ( 2934 PWs) bands (ev): -40.0274 -40.0274 -40.0263 -40.0263 -12.4704 -12.4704 0.0030 0.0030 2.2308 2.2308 2.2663 2.2663 11.7743 11.7743 12.6113 12.6113 14.9021 14.9021 15.0182 15.0182 k = 0.4762 0.2749 0.2819 ( 2940 PWs) bands (ev): -40.0274 -40.0274 -40.0263 -40.0263 -12.4696 -12.4696 0.0112 0.0112 2.2132 2.2132 2.2561 2.2561 11.7242 11.7242 12.6306 12.6306 14.9264 14.9264 15.0736 15.0736 k = 0.4732 0.2732 0.2916 ( 2936 PWs) bands (ev): -40.0273 -40.0273 -40.0262 -40.0262 -12.4686 -12.4686 0.0206 0.0206 2.1933 2.1933 2.2449 2.2449 11.6696 11.6696 12.6521 12.6521 14.9535 14.9535 15.1339 15.1339 k = 0.4702 0.2715 0.3013 ( 2936 PWs) bands (ev): -40.0272 -40.0272 -40.0260 -40.0260 -12.4676 -12.4676 0.0311 0.0311 2.1713 2.1713 2.2328 2.2328 11.6112 11.6112 12.6760 12.6760 14.9833 14.9833 15.1985 15.1985 k = 0.4673 0.2698 0.3110 ( 2938 PWs) bands (ev): -40.0272 -40.0272 -40.0259 -40.0259 -12.4664 -12.4664 0.0426 0.0426 2.1472 2.1472 2.2197 2.2197 11.5493 11.5493 12.7022 12.7022 15.0155 15.0155 15.2667 15.2667 k = 0.4643 0.2681 0.3208 ( 2942 PWs) bands (ev): -40.0272 -40.0272 -40.0257 -40.0257 -12.4652 -12.4652 0.0551 0.0551 2.1212 2.1212 2.2056 2.2056 11.4845 11.4845 12.7305 12.7305 15.0501 15.0501 15.3379 15.3379 k = 0.4613 0.2663 0.3305 ( 2938 PWs) bands (ev): -40.0272 -40.0272 -40.0254 -40.0254 -12.4639 -12.4639 0.0687 0.0687 2.0935 2.0935 2.1907 2.1907 11.4171 11.4171 12.7611 12.7611 15.0869 15.0869 15.4116 15.4116 k = 0.4583 0.2646 0.3402 ( 2940 PWs) bands (ev): -40.0272 -40.0272 -40.0251 -40.0251 -12.4625 -12.4625 0.0833 0.0833 2.0641 2.0641 2.1750 2.1750 11.3474 11.3474 12.7939 12.7939 15.1255 15.1255 15.4871 15.4871 k = 0.4554 0.2629 0.3499 ( 2938 PWs) bands (ev): -40.0273 -40.0273 -40.0248 -40.0248 -12.4610 -12.4610 0.0989 0.0989 2.0333 2.0333 2.1584 2.1584 11.2759 11.2759 12.8288 12.8288 15.1659 15.1659 15.5641 15.5641 k = 0.4524 0.2612 0.3596 ( 2940 PWs) bands (ev): -40.0274 -40.0274 -40.0245 -40.0245 -12.4595 -12.4595 0.1154 0.1154 2.0011 2.0011 2.1411 2.1411 11.2028 11.2028 12.8658 12.8658 15.2077 15.2077 15.6419 15.6419 k = 0.4494 0.2595 0.3694 ( 2944 PWs) bands (ev): -40.0275 -40.0275 -40.0241 -40.0241 -12.4579 -12.4579 0.1329 0.1329 1.9678 1.9678 2.1232 2.1232 11.1284 11.1284 12.9049 12.9049 15.2507 15.2507 15.7203 15.7203 k = 0.4464 0.2577 0.3791 ( 2944 PWs) bands (ev): -40.0276 -40.0276 -40.0236 -40.0236 -12.4562 -12.4562 0.1514 0.1514 1.9334 1.9334 2.1047 2.1047 11.0529 11.0529 12.9461 12.9461 15.2946 15.2946 15.7986 15.7986 k = 0.4435 0.2560 0.3888 ( 2938 PWs) bands (ev): -40.0278 -40.0278 -40.0232 -40.0232 -12.4545 -12.4545 0.1708 0.1708 1.8982 1.8982 2.0856 2.0856 10.9765 10.9765 12.9892 12.9892 15.3392 15.3392 15.8767 15.8767 k = 0.4405 0.2543 0.3985 ( 2936 PWs) bands (ev): -40.0280 -40.0280 -40.0226 -40.0226 -12.4528 -12.4528 0.1910 0.1910 1.8622 1.8622 2.0661 2.0661 10.8994 10.8994 13.0342 13.0342 15.3842 15.3842 15.9540 15.9540 k = 0.4375 0.2526 0.4082 ( 2942 PWs) bands (ev): -40.0283 -40.0283 -40.0221 -40.0221 -12.4510 -12.4510 0.2121 0.2121 1.8257 1.8257 2.0462 2.0462 10.8217 10.8217 13.0811 13.0811 15.4294 15.4294 16.0303 16.0303 k = 0.4345 0.2509 0.4180 ( 2934 PWs) bands (ev): -40.0286 -40.0286 -40.0215 -40.0215 -12.4493 -12.4493 0.2340 0.2340 1.7887 1.7887 2.0260 2.0260 10.7438 10.7438 13.1297 13.1297 15.4744 15.4744 16.1053 16.1053 k = 0.4315 0.2492 0.4277 ( 2936 PWs) bands (ev): -40.0289 -40.0289 -40.0208 -40.0208 -12.4475 -12.4475 0.2566 0.2566 1.7516 1.7516 2.0056 2.0056 10.6656 10.6656 13.1802 13.1802 15.5191 15.5191 16.1786 16.1786 k = 0.4286 0.2474 0.4374 ( 2928 PWs) bands (ev): -40.0293 -40.0293 -40.0201 -40.0201 -12.4457 -12.4457 0.2801 0.2801 1.7143 1.7143 1.9849 1.9849 10.5873 10.5873 13.2322 13.2322 15.5631 15.5631 16.2499 16.2499 k = 0.4256 0.2457 0.4471 ( 2934 PWs) bands (ev): -40.0297 -40.0297 -40.0194 -40.0194 -12.4439 -12.4439 0.3041 0.3041 1.6771 1.6771 1.9642 1.9642 10.5092 10.5092 13.2859 13.2859 15.6061 15.6061 16.3192 16.3192 k = 0.4226 0.2440 0.4568 ( 2938 PWs) bands (ev): -40.0301 -40.0301 -40.0187 -40.0187 -12.4421 -12.4421 0.3289 0.3289 1.6401 1.6401 1.9434 1.9434 10.4312 10.4312 13.3411 13.3411 15.6481 15.6481 16.3861 16.3861 k = 0.4196 0.2423 0.4666 ( 2938 PWs) bands (ev): -40.0307 -40.0307 -40.0178 -40.0178 -12.4404 -12.4404 0.3542 0.3542 1.6035 1.6035 1.9227 1.9227 10.3535 10.3535 13.3977 13.3977 15.6886 15.6886 16.4504 16.4504 k = 0.4167 0.2406 0.4763 ( 2934 PWs) bands (ev): -40.0312 -40.0312 -40.0170 -40.0170 -12.4387 -12.4387 0.3800 0.3800 1.5675 1.5675 1.9020 1.9020 10.2763 10.2763 13.4556 13.4556 15.7276 15.7276 16.5121 16.5121 k = 0.4137 0.2388 0.4860 ( 2934 PWs) bands (ev): -40.0318 -40.0318 -40.0161 -40.0161 -12.4370 -12.4370 0.4062 0.4062 1.5322 1.5322 1.8815 1.8815 10.1997 10.1997 13.5147 13.5147 15.7648 15.7648 16.5709 16.5709 k = 0.4107 0.2371 0.4957 ( 2936 PWs) bands (ev): -40.0325 -40.0325 -40.0151 -40.0151 -12.4354 -12.4354 0.4328 0.4328 1.4978 1.4978 1.8613 1.8613 10.1238 10.1238 13.5750 13.5750 15.8000 15.8000 16.6267 16.6267 k = 0.4077 0.2354 0.5055 ( 2938 PWs) bands (ev): -40.0332 -40.0332 -40.0141 -40.0141 -12.4338 -12.4338 0.4597 0.4597 1.4644 1.4644 1.8413 1.8413 10.0486 10.0486 13.6362 13.6362 15.8332 15.8332 16.6796 16.6796 k = 0.4048 0.2337 0.5152 ( 2938 PWs) bands (ev): -40.0339 -40.0339 -40.0131 -40.0131 -12.4323 -12.4323 0.4868 0.4868 1.4324 1.4324 1.8217 1.8217 9.9743 9.9743 13.6984 13.6984 15.8642 15.8642 16.7293 16.7293 k = 0.4018 0.2320 0.5249 ( 2938 PWs) bands (ev): -40.0347 -40.0347 -40.0120 -40.0120 -12.4309 -12.4309 0.5138 0.5138 1.4017 1.4017 1.8024 1.8024 9.9011 9.9011 13.7613 13.7613 15.8930 15.8930 16.7759 16.7759 k = 0.3988 0.2303 0.5346 ( 2932 PWs) bands (ev): -40.0356 -40.0356 -40.0109 -40.0109 -12.4296 -12.4296 0.5408 0.5408 1.3728 1.3728 1.7837 1.7837 9.8289 9.8289 13.8249 13.8249 15.9194 15.9194 16.8194 16.8194 k = 0.3958 0.2285 0.5443 ( 2935 PWs) bands (ev): -40.0365 -40.0365 -40.0098 -40.0098 -12.4284 -12.4284 0.5676 0.5676 1.3456 1.3456 1.7654 1.7654 9.7580 9.7580 13.8890 13.8890 15.9434 15.9434 16.8597 16.8597 k = 0.3929 0.2268 0.5541 ( 2933 PWs) bands (ev): -40.0375 -40.0375 -40.0085 -40.0085 -12.4273 -12.4273 0.5939 0.5939 1.3206 1.3206 1.7477 1.7477 9.6885 9.6885 13.9535 13.9535 15.9651 15.9651 16.8969 16.8969 k = 0.3899 0.2251 0.5638 ( 2933 PWs) bands (ev): -40.0386 -40.0386 -40.0073 -40.0073 -12.4264 -12.4264 0.6196 0.6196 1.2979 1.2979 1.7307 1.7307 9.6203 9.6203 14.0181 14.0181 15.9844 15.9844 16.9311 16.9311 k = 0.3869 0.2234 0.5735 ( 2937 PWs) bands (ev): -40.0397 -40.0397 -40.0060 -40.0060 -12.4255 -12.4255 0.6444 0.6444 1.2779 1.2779 1.7143 1.7143 9.5537 9.5537 14.0829 14.0829 16.0013 16.0013 16.9622 16.9622 k = 0.3839 0.2217 0.5832 ( 2937 PWs) bands (ev): -40.0409 -40.0409 -40.0047 -40.0047 -12.4248 -12.4248 0.6681 0.6681 1.2607 1.2607 1.6986 1.6986 9.4888 9.4888 14.1476 14.1476 16.0159 16.0159 16.9904 16.9904 k = 0.3810 0.2199 0.5929 ( 2944 PWs) bands (ev): -40.0421 -40.0421 -40.0033 -40.0033 -12.4242 -12.4242 0.6904 0.6904 1.2467 1.2467 1.6836 1.6836 9.4256 9.4256 14.2120 14.2120 16.0283 16.0283 17.0157 17.0157 k = 0.3780 0.2182 0.6027 ( 2940 PWs) bands (ev): -40.0434 -40.0434 -40.0019 -40.0019 -12.4238 -12.4238 0.7111 0.7111 1.2362 1.2362 1.6695 1.6695 9.3642 9.3642 14.2760 14.2760 16.0384 16.0384 17.0383 17.0383 k = 0.3750 0.2165 0.6124 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.6250-0.0722 0.4082 ( 2932 PWs) bands (ev): -40.0447 -40.0447 -40.0004 -40.0004 -12.4236 -12.4236 0.7299 0.7299 1.2295 1.2295 1.6561 1.6561 9.3047 9.3047 14.3395 14.3395 16.0465 16.0465 17.0581 17.0581 k = 0.6200-0.0808 0.4082 ( 2932 PWs) bands (ev): -40.0470 -40.0470 -39.9980 -39.9980 -12.4233 -12.4233 0.7603 0.7603 1.2216 1.2216 1.6348 1.6348 9.2068 9.2068 14.4459 14.4459 16.0585 16.0585 17.0887 17.0887 k = 0.6150-0.0895 0.4082 ( 2944 PWs) bands (ev): -40.0492 -40.0492 -39.9957 -39.9957 -12.4232 -12.4232 0.7917 0.7917 1.2142 1.2142 1.6139 1.6139 9.1095 9.1095 14.5528 14.5528 16.0709 16.0709 17.1181 17.1181 k = 0.6100-0.0981 0.4082 ( 2940 PWs) bands (ev): -40.0514 -40.0514 -39.9934 -39.9934 -12.4231 -12.4231 0.8241 0.8241 1.2073 1.2073 1.5938 1.5938 9.0131 9.0131 14.6599 14.6599 16.0837 16.0837 17.1464 17.1464 k = 0.6050-0.1068 0.4082 ( 2940 PWs) bands (ev): -40.0534 -40.0534 -39.9913 -39.9913 -12.4232 -12.4232 0.8571 0.8571 1.2008 1.2008 1.5742 1.5742 8.9179 8.9179 14.7669 14.7669 16.0967 16.0967 17.1735 17.1735 k = 0.6000-0.1155 0.4082 ( 2936 PWs) bands (ev): -40.0554 -40.0554 -39.9892 -39.9892 -12.4233 -12.4233 0.8907 0.8907 1.1947 1.1947 1.5554 1.5554 8.8243 8.8243 14.8736 14.8736 16.1098 16.1098 17.1993 17.1993 k = 0.5950-0.1241 0.4082 ( 2938 PWs) bands (ev): -40.0573 -40.0573 -39.9872 -39.9872 -12.4235 -12.4235 0.9246 0.9246 1.1891 1.1891 1.5373 1.5373 8.7326 8.7326 14.9796 14.9796 16.1229 16.1229 17.2240 17.2240 k = 0.5900-0.1328 0.4082 ( 2938 PWs) bands (ev): -40.0592 -40.0592 -39.9853 -39.9853 -12.4237 -12.4237 0.9587 0.9587 1.1839 1.1839 1.5199 1.5199 8.6430 8.6430 15.0845 15.0845 16.1360 16.1360 17.2474 17.2474 k = 0.5850-0.1415 0.4082 ( 2934 PWs) bands (ev): -40.0609 -40.0609 -39.9835 -39.9835 -12.4240 -12.4240 0.9928 0.9928 1.1791 1.1791 1.5033 1.5033 8.5559 8.5559 15.1881 15.1881 16.1489 16.1489 17.2696 17.2696 k = 0.5800-0.1501 0.4082 ( 2934 PWs) bands (ev): -40.0625 -40.0625 -39.9818 -39.9818 -12.4243 -12.4243 1.0266 1.0266 1.1747 1.1747 1.4876 1.4876 8.4716 8.4716 15.2899 15.2899 16.1616 16.1616 17.2906 17.2906 k = 0.5750-0.1588 0.4082 ( 2942 PWs) bands (ev): -40.0641 -40.0641 -39.9802 -39.9802 -12.4247 -12.4247 1.0598 1.0598 1.1707 1.1707 1.4726 1.4726 8.3903 8.3903 15.3896 15.3896 16.1740 16.1740 17.3103 17.3103 k = 0.5700-0.1674 0.4082 ( 2942 PWs) bands (ev): -40.0656 -40.0656 -39.9787 -39.9787 -12.4251 -12.4251 1.0923 1.0923 1.1672 1.1672 1.4585 1.4585 8.3125 8.3125 15.4867 15.4867 16.1859 16.1859 17.3288 17.3288 k = 0.5650-0.1761 0.4082 ( 2942 PWs) bands (ev): -40.0669 -40.0669 -39.9773 -39.9773 -12.4255 -12.4255 1.1233 1.1233 1.1646 1.1646 1.4453 1.4453 8.2383 8.2383 15.5807 15.5807 16.1973 16.1973 17.3460 17.3460 k = 0.5600-0.1848 0.4082 ( 2942 PWs) bands (ev): -40.0682 -40.0682 -39.9760 -39.9760 -12.4259 -12.4259 1.1491 1.1491 1.1663 1.1663 1.4330 1.4330 8.1681 8.1681 15.6712 15.6712 16.2082 16.2082 17.3619 17.3619 k = 0.5550-0.1934 0.4082 ( 2942 PWs) bands (ev): -40.0694 -40.0694 -39.9748 -39.9748 -12.4263 -12.4263 1.1544 1.1544 1.1875 1.1875 1.4217 1.4217 8.1022 8.1022 15.7576 15.7576 16.2185 16.2185 17.3766 17.3766 k = 0.5500-0.2021 0.4082 ( 2942 PWs) bands (ev): -40.0705 -40.0705 -39.9737 -39.9737 -12.4266 -12.4266 1.1529 1.1529 1.2142 1.2142 1.4112 1.4112 8.0408 8.0408 15.8394 15.8394 16.2281 16.2281 17.3900 17.3900 k = 0.5450-0.2107 0.4082 ( 2946 PWs) bands (ev): -40.0715 -40.0715 -39.9727 -39.9727 -12.4270 -12.4270 1.1510 1.1510 1.2397 1.2397 1.4018 1.4018 7.9843 7.9843 15.9160 15.9160 16.2370 16.2370 17.4021 17.4021 k = 0.5400-0.2194 0.4082 ( 2938 PWs) bands (ev): -40.0723 -40.0723 -39.9718 -39.9718 -12.4274 -12.4274 1.1492 1.1492 1.2634 1.2634 1.3933 1.3933 7.9330 7.9330 15.9869 15.9869 16.2451 16.2451 17.4130 17.4130 k = 0.5350-0.2281 0.4082 ( 2936 PWs) bands (ev): -40.0731 -40.0731 -39.9710 -39.9710 -12.4277 -12.4277 1.1475 1.1475 1.2849 1.2849 1.3859 1.3859 7.8870 7.8870 16.0513 16.0513 16.2523 16.2523 17.4225 17.4225 k = 0.5300-0.2367 0.4082 ( 2944 PWs) bands (ev): -40.0738 -40.0738 -39.9703 -39.9703 -12.4280 -12.4280 1.1460 1.1460 1.3038 1.3038 1.3795 1.3795 7.8466 7.8466 16.1086 16.1086 16.2587 16.2587 17.4308 17.4308 k = 0.5250-0.2454 0.4082 ( 2946 PWs) bands (ev): -40.0744 -40.0744 -39.9697 -39.9697 -12.4282 -12.4282 1.1448 1.1448 1.3200 1.3200 1.3742 1.3742 7.8120 7.8120 16.1583 16.1583 16.2643 16.2643 17.4378 17.4378 k = 0.5200-0.2540 0.4082 ( 2946 PWs) bands (ev): -40.0748 -40.0748 -39.9692 -39.9692 -12.4284 -12.4284 1.1438 1.1438 1.3332 1.3332 1.3703 1.3703 7.7835 7.7835 16.1998 16.1998 16.2689 16.2689 17.4436 17.4436 k = 0.5150-0.2627 0.4082 ( 2948 PWs) bands (ev): -40.0752 -40.0752 -39.9688 -39.9688 -12.4286 -12.4286 1.1430 1.1430 1.3429 1.3429 1.3679 1.3679 7.7611 7.7611 16.2323 16.2323 16.2728 16.2728 17.4481 17.4481 k = 0.5100-0.2714 0.4082 ( 2954 PWs) bands (ev): -40.0755 -40.0755 -39.9686 -39.9686 -12.4287 -12.4287 1.1425 1.1425 1.3488 1.3488 1.3672 1.3672 7.7450 7.7450 16.2552 16.2552 16.2764 16.2764 17.4512 17.4512 k = 0.5050-0.2800 0.4082 ( 2954 PWs) bands (ev): -40.0756 -40.0756 -39.9684 -39.9684 -12.4288 -12.4288 1.1421 1.1421 1.3514 1.3514 1.3679 1.3679 7.7354 7.7354 16.2673 16.2673 16.2803 16.2803 17.4532 17.4532 k = 0.5000-0.2887 0.4082 ( 2954 PWs) bands (ev): -40.0757 -40.0757 -39.9684 -39.9684 -12.4288 -12.4288 1.1420 1.1420 1.3520 1.3520 1.3684 1.3684 7.7321 7.7321 16.2703 16.2703 16.2826 16.2826 17.4538 17.4538 Writing output data file Li2O.save init_run : 0.06s CPU 0.16s WALL ( 1 calls) electrons : 41.50s CPU 42.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.49s CPU 42.59s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 452 calls) cegterg : 36.15s CPU 36.80s WALL ( 452 calls) Called by sum_band: Called by *egterg: h_psi : 27.38s CPU 28.06s WALL ( 5421 calls) s_psi : 0.33s CPU 0.33s WALL ( 5421 calls) g_psi : 0.06s CPU 0.06s WALL ( 4517 calls) cdiaghg : 10.32s CPU 10.38s WALL ( 4969 calls) cegterg:over : 0.88s CPU 0.99s WALL ( 4517 calls) cegterg:upda : 0.74s CPU 0.78s WALL ( 4517 calls) cegterg:last : 0.53s CPU 0.55s WALL ( 1352 calls) cdiaghg:chol : 0.50s CPU 0.57s WALL ( 4969 calls) cdiaghg:inve : 0.14s CPU 0.12s WALL ( 4969 calls) cdiaghg:para : 0.80s CPU 0.76s WALL ( 9938 calls) Called by h_psi: h_psi:vloc : 26.36s CPU 27.05s WALL ( 5421 calls) h_psi:vnl : 0.99s CPU 0.98s WALL ( 5421 calls) add_vuspsi : 0.34s CPU 0.39s WALL ( 5421 calls) General routines calbec : 0.64s CPU 0.58s WALL ( 5421 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 25.05s CPU 25.67s WALL ( 326456 calls) davcio : 0.11s CPU 0.17s WALL ( 904 calls) Parallel routines fft_scatter : 9.26s CPU 9.57s WALL ( 326471 calls) PWSCF : 0m49.47s CPU 1m 2.26s WALL This run was terminated on: 20:17:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=