Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 3:55 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: ./ZrO.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 23 14 4 452 212 36 Max 24 15 5 456 221 41 Sum 847 517 163 16361 7823 1363 bravais-lattice index = 14 lattice parameter (alat) = 6.1734 a.u. unit-cell volume = 166.3652 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 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: 16361 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 7823 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 62, 18) NL pseudopotentials 0.01 Mb ( 31, 30) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 456) G-vector shells 0.00 Mb ( 170) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 62, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 30, 2, 18) The potential is recalculated from file : ./ZrO.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.0 secs Computing kpt #: 2 total cpu time spent up to now is 1.1 secs Computing kpt #: 3 total cpu time spent up to now is 1.2 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 1.3 secs Computing kpt #: 6 total cpu time spent up to now is 1.4 secs Computing kpt #: 7 total cpu time spent up to now is 1.5 secs Computing kpt #: 8 total cpu time spent up to now is 1.5 secs Computing kpt #: 9 total cpu time spent up to now is 1.6 secs Computing kpt #: 10 total cpu time spent up to now is 1.7 secs Computing kpt #: 11 total cpu time spent up to now is 1.7 secs Computing kpt #: 12 total cpu time spent up to now is 1.8 secs Computing kpt #: 13 total cpu time spent up to now is 1.9 secs Computing kpt #: 14 total cpu time spent up to now is 1.9 secs Computing kpt #: 15 total cpu time spent up to now is 2.0 secs Computing kpt #: 16 total cpu time spent up to now is 2.1 secs Computing kpt #: 17 total cpu time spent up to now is 2.1 secs Computing kpt #: 18 total cpu time spent up to now is 2.2 secs Computing kpt #: 19 total cpu time spent up to now is 2.2 secs Computing kpt #: 20 total cpu time spent up to now is 2.3 secs Computing kpt #: 21 total cpu time spent up to now is 2.3 secs Computing kpt #: 22 total cpu time spent up to now is 2.4 secs Computing kpt #: 23 total cpu time spent up to now is 2.5 secs Computing kpt #: 24 total cpu time spent up to now is 2.5 secs Computing kpt #: 25 total cpu time spent up to now is 2.6 secs Computing kpt #: 26 total cpu time spent up to now is 2.6 secs Computing kpt #: 27 total cpu time spent up to now is 2.7 secs Computing kpt #: 28 total cpu time spent up to now is 2.7 secs Computing kpt #: 29 total cpu time spent up to now is 2.8 secs Computing kpt #: 30 total cpu time spent up to now is 2.8 secs Computing kpt #: 31 total cpu time spent up to now is 2.9 secs Computing kpt #: 32 total cpu time spent up to now is 2.9 secs Computing kpt #: 33 total cpu time spent up to now is 3.0 secs Computing kpt #: 34 total cpu time spent up to now is 3.0 secs Computing kpt #: 35 total cpu time spent up to now is 3.1 secs Computing kpt #: 36 total cpu time spent up to now is 3.1 secs Computing kpt #: 37 total cpu time spent up to now is 3.2 secs Computing kpt #: 38 total cpu time spent up to now is 3.2 secs Computing kpt #: 39 total cpu time spent up to now is 3.3 secs Computing kpt #: 40 total cpu time spent up to now is 3.3 secs Computing kpt #: 41 total cpu time spent up to now is 3.4 secs Computing kpt #: 42 total cpu time spent up to now is 3.5 secs Computing kpt #: 43 total cpu time spent up to now is 3.5 secs Computing kpt #: 44 total cpu time spent up to now is 3.6 secs Computing kpt #: 45 total cpu time spent up to now is 3.6 secs Computing kpt #: 46 total cpu time spent up to now is 3.7 secs Computing kpt #: 47 total cpu time spent up to now is 3.8 secs Computing kpt #: 48 total cpu time spent up to now is 3.8 secs Computing kpt #: 49 total cpu time spent up to now is 3.9 secs Computing kpt #: 50 total cpu time spent up to now is 3.9 secs Computing kpt #: 51 total cpu time spent up to now is 4.0 secs Computing kpt #: 52 total cpu time spent up to now is 4.1 secs Computing kpt #: 53 total cpu time spent up to now is 4.2 secs Computing kpt #: 54 total cpu time spent up to now is 4.6 secs Computing kpt #: 55 total cpu time spent up to now is 4.6 secs Computing kpt #: 56 total cpu time spent up to now is 4.7 secs Computing kpt #: 57 total cpu time spent up to now is 4.8 secs Computing kpt #: 58 total cpu time spent up to now is 4.8 secs Computing kpt #: 59 total cpu time spent up to now is 4.9 secs Computing kpt #: 60 total cpu time spent up to now is 4.9 secs Computing kpt #: 61 total cpu time spent up to now is 5.0 secs Computing kpt #: 62 total cpu time spent up to now is 5.1 secs Computing kpt #: 63 total cpu time spent up to now is 5.1 secs Computing kpt #: 64 total cpu time spent up to now is 5.2 secs Computing kpt #: 65 total cpu time spent up to now is 5.2 secs Computing kpt #: 66 total cpu time spent up to now is 5.3 secs Computing kpt #: 67 total cpu time spent up to now is 5.3 secs Computing kpt #: 68 total cpu time spent up to now is 5.4 secs Computing kpt #: 69 total cpu time spent up to now is 5.5 secs Computing kpt #: 70 total cpu time spent up to now is 5.5 secs Computing kpt #: 71 total cpu time spent up to now is 5.6 secs Computing kpt #: 72 total cpu time spent up to now is 5.6 secs Computing kpt #: 73 total cpu time spent up to now is 5.7 secs Computing kpt #: 74 total cpu time spent up to now is 5.7 secs Computing kpt #: 75 total cpu time spent up to now is 5.8 secs Computing kpt #: 76 total cpu time spent up to now is 5.9 secs Computing kpt #: 77 total cpu time spent up to now is 5.9 secs Computing kpt #: 78 total cpu time spent up to now is 6.0 secs Computing kpt #: 79 total cpu time spent up to now is 6.1 secs Computing kpt #: 80 total cpu time spent up to now is 6.1 secs Computing kpt #: 81 total cpu time spent up to now is 6.2 secs Computing kpt #: 82 total cpu time spent up to now is 6.2 secs Computing kpt #: 83 total cpu time spent up to now is 6.3 secs Computing kpt #: 84 total cpu time spent up to now is 6.3 secs Computing kpt #: 85 total cpu time spent up to now is 6.4 secs Computing kpt #: 86 total cpu time spent up to now is 6.5 secs Computing kpt #: 87 total cpu time spent up to now is 6.5 secs Computing kpt #: 88 total cpu time spent up to now is 6.6 secs Computing kpt #: 89 total cpu time spent up to now is 6.6 secs Computing kpt #: 90 total cpu time spent up to now is 6.7 secs Computing kpt #: 91 total cpu time spent up to now is 6.8 secs Computing kpt #: 92 total cpu time spent up to now is 6.8 secs Computing kpt #: 93 total cpu time spent up to now is 6.9 secs Computing kpt #: 94 total cpu time spent up to now is 6.9 secs Computing kpt #: 95 total cpu time spent up to now is 7.0 secs Computing kpt #: 96 total cpu time spent up to now is 7.0 secs Computing kpt #: 97 total cpu time spent up to now is 7.1 secs Computing kpt #: 98 total cpu time spent up to now is 7.2 secs Computing kpt #: 99 total cpu time spent up to now is 7.2 secs Computing kpt #: 100 total cpu time spent up to now is 7.3 secs Computing kpt #: 101 total cpu time spent up to now is 7.3 secs Computing kpt #: 102 total cpu time spent up to now is 7.4 secs Computing kpt #: 103 total cpu time spent up to now is 7.4 secs Computing kpt #: 104 total cpu time spent up to now is 7.5 secs Computing kpt #: 105 total cpu time spent up to now is 7.6 secs Computing kpt #: 106 total cpu time spent up to now is 7.6 secs Computing kpt #: 107 total cpu time spent up to now is 7.7 secs Computing kpt #: 108 total cpu time spent up to now is 7.7 secs Computing kpt #: 109 total cpu time spent up to now is 7.8 secs Computing kpt #: 110 total cpu time spent up to now is 7.8 secs Computing kpt #: 111 total cpu time spent up to now is 7.9 secs Computing kpt #: 112 total cpu time spent up to now is 8.0 secs Computing kpt #: 113 total cpu time spent up to now is 8.0 secs Computing kpt #: 114 total cpu time spent up to now is 8.1 secs Computing kpt #: 115 total cpu time spent up to now is 8.1 secs Computing kpt #: 116 total cpu time spent up to now is 8.2 secs Computing kpt #: 117 total cpu time spent up to now is 8.2 secs Computing kpt #: 118 total cpu time spent up to now is 8.3 secs Computing kpt #: 119 total cpu time spent up to now is 8.4 secs Computing kpt #: 120 total cpu time spent up to now is 8.4 secs Computing kpt #: 121 total cpu time spent up to now is 8.5 secs Computing kpt #: 122 total cpu time spent up to now is 8.5 secs Computing kpt #: 123 total cpu time spent up to now is 8.6 secs Computing kpt #: 124 total cpu time spent up to now is 8.7 secs Computing kpt #: 125 total cpu time spent up to now is 8.7 secs Computing kpt #: 126 total cpu time spent up to now is 8.8 secs Computing kpt #: 127 total cpu time spent up to now is 8.8 secs Computing kpt #: 128 total cpu time spent up to now is 8.9 secs Computing kpt #: 129 total cpu time spent up to now is 8.9 secs Computing kpt #: 130 total cpu time spent up to now is 9.0 secs Computing kpt #: 131 total cpu time spent up to now is 9.1 secs Computing kpt #: 132 total cpu time spent up to now is 9.1 secs Computing kpt #: 133 total cpu time spent up to now is 9.2 secs Computing kpt #: 134 total cpu time spent up to now is 9.2 secs Computing kpt #: 135 total cpu time spent up to now is 9.3 secs Computing kpt #: 136 total cpu time spent up to now is 9.3 secs Computing kpt #: 137 total cpu time spent up to now is 9.4 secs Computing kpt #: 138 total cpu time spent up to now is 9.4 secs Computing kpt #: 139 total cpu time spent up to now is 9.5 secs Computing kpt #: 140 total cpu time spent up to now is 9.5 secs Computing kpt #: 141 total cpu time spent up to now is 9.6 secs Computing kpt #: 142 total cpu time spent up to now is 9.6 secs Computing kpt #: 143 total cpu time spent up to now is 9.7 secs Computing kpt #: 144 total cpu time spent up to now is 9.8 secs Computing kpt #: 145 total cpu time spent up to now is 9.8 secs Computing kpt #: 146 total cpu time spent up to now is 9.9 secs Computing kpt #: 147 total cpu time spent up to now is 9.9 secs Computing kpt #: 148 total cpu time spent up to now is 10.0 secs Computing kpt #: 149 total cpu time spent up to now is 10.0 secs Computing kpt #: 150 total cpu time spent up to now is 10.1 secs Computing kpt #: 151 total cpu time spent up to now is 10.2 secs Computing kpt #: 152 total cpu time spent up to now is 10.2 secs Computing kpt #: 153 total cpu time spent up to now is 10.3 secs Computing kpt #: 154 total cpu time spent up to now is 10.3 secs Computing kpt #: 155 total cpu time spent up to now is 10.4 secs Computing kpt #: 156 total cpu time spent up to now is 10.5 secs Computing kpt #: 157 total cpu time spent up to now is 10.5 secs Computing kpt #: 158 total cpu time spent up to now is 10.6 secs Computing kpt #: 159 total cpu time spent up to now is 10.7 secs Computing kpt #: 160 total cpu time spent up to now is 10.7 secs Computing kpt #: 161 total cpu time spent up to now is 10.8 secs Computing kpt #: 162 total cpu time spent up to now is 10.9 secs Computing kpt #: 163 total cpu time spent up to now is 11.0 secs Computing kpt #: 164 total cpu time spent up to now is 11.1 secs Computing kpt #: 165 total cpu time spent up to now is 11.1 secs Computing kpt #: 166 total cpu time spent up to now is 11.2 secs Computing kpt #: 167 total cpu time spent up to now is 11.3 secs Computing kpt #: 168 total cpu time spent up to now is 11.3 secs Computing kpt #: 169 total cpu time spent up to now is 11.4 secs Computing kpt #: 170 total cpu time spent up to now is 11.5 secs Computing kpt #: 171 total cpu time spent up to now is 11.6 secs Computing kpt #: 172 total cpu time spent up to now is 11.6 secs Computing kpt #: 173 total cpu time spent up to now is 11.7 secs Computing kpt #: 174 total cpu time spent up to now is 11.8 secs Computing kpt #: 175 total cpu time spent up to now is 11.8 secs Computing kpt #: 176 total cpu time spent up to now is 11.9 secs Computing kpt #: 177 total cpu time spent up to now is 12.0 secs Computing kpt #: 178 total cpu time spent up to now is 12.0 secs Computing kpt #: 179 total cpu time spent up to now is 12.1 secs Computing kpt #: 180 total cpu time spent up to now is 12.1 secs Computing kpt #: 181 total cpu time spent up to now is 12.2 secs Computing kpt #: 182 total cpu time spent up to now is 12.2 secs Computing kpt #: 183 total cpu time spent up to now is 12.3 secs Computing kpt #: 184 total cpu time spent up to now is 12.3 secs Computing kpt #: 185 total cpu time spent up to now is 12.4 secs Computing kpt #: 186 total cpu time spent up to now is 12.5 secs Computing kpt #: 187 total cpu time spent up to now is 12.5 secs Computing kpt #: 188 total cpu time spent up to now is 12.6 secs Computing kpt #: 189 total cpu time spent up to now is 12.7 secs Computing kpt #: 190 total cpu time spent up to now is 12.7 secs Computing kpt #: 191 total cpu time spent up to now is 12.8 secs Computing kpt #: 192 total cpu time spent up to now is 12.9 secs Computing kpt #: 193 total cpu time spent up to now is 12.9 secs Computing kpt #: 194 total cpu time spent up to now is 13.0 secs Computing kpt #: 195 total cpu time spent up to now is 13.1 secs Computing kpt #: 196 total cpu time spent up to now is 13.1 secs Computing kpt #: 197 total cpu time spent up to now is 13.2 secs Computing kpt #: 198 total cpu time spent up to now is 13.3 secs Computing kpt #: 199 total cpu time spent up to now is 13.4 secs Computing kpt #: 200 total cpu time spent up to now is 13.4 secs Computing kpt #: 201 total cpu time spent up to now is 13.5 secs Computing kpt #: 202 total cpu time spent up to now is 13.6 secs Computing kpt #: 203 total cpu time spent up to now is 13.6 secs Computing kpt #: 204 total cpu time spent up to now is 13.7 secs Computing kpt #: 205 total cpu time spent up to now is 13.7 secs Computing kpt #: 206 total cpu time spent up to now is 13.8 secs Computing kpt #: 207 total cpu time spent up to now is 13.8 secs Computing kpt #: 208 total cpu time spent up to now is 13.9 secs Computing kpt #: 209 total cpu time spent up to now is 13.9 secs Computing kpt #: 210 total cpu time spent up to now is 14.0 secs Computing kpt #: 211 total cpu time spent up to now is 14.1 secs Computing kpt #: 212 total cpu time spent up to now is 14.1 secs Computing kpt #: 213 total cpu time spent up to now is 14.3 secs Computing kpt #: 214 total cpu time spent up to now is 14.3 secs Computing kpt #: 215 total cpu time spent up to now is 14.4 secs Computing kpt #: 216 total cpu time spent up to now is 14.5 secs Computing kpt #: 217 total cpu time spent up to now is 14.5 secs Computing kpt #: 218 total cpu time spent up to now is 14.6 secs Computing kpt #: 219 total cpu time spent up to now is 14.6 secs Computing kpt #: 220 total cpu time spent up to now is 14.7 secs Computing kpt #: 221 total cpu time spent up to now is 14.8 secs Computing kpt #: 222 total cpu time spent up to now is 14.8 secs Computing kpt #: 223 total cpu time spent up to now is 14.9 secs Computing kpt #: 224 total cpu time spent up to now is 15.0 secs Computing kpt #: 225 total cpu time spent up to now is 15.1 secs Computing kpt #: 226 total cpu time spent up to now is 15.1 secs Computing kpt #: 227 total cpu time spent up to now is 15.2 secs Computing kpt #: 228 total cpu time spent up to now is 15.3 secs Computing kpt #: 229 total cpu time spent up to now is 15.4 secs Computing kpt #: 230 total cpu time spent up to now is 15.5 secs Computing kpt #: 231 total cpu time spent up to now is 15.5 secs Computing kpt #: 232 total cpu time spent up to now is 15.6 secs Computing kpt #: 233 total cpu time spent up to now is 15.7 secs Computing kpt #: 234 total cpu time spent up to now is 15.8 secs Computing kpt #: 235 total cpu time spent up to now is 15.8 secs Computing kpt #: 236 total cpu time spent up to now is 15.9 secs Computing kpt #: 237 total cpu time spent up to now is 16.0 secs Computing kpt #: 238 total cpu time spent up to now is 16.1 secs Computing kpt #: 239 total cpu time spent up to now is 16.2 secs Computing kpt #: 240 total cpu time spent up to now is 16.2 secs Computing kpt #: 241 total cpu time spent up to now is 16.3 secs Computing kpt #: 242 total cpu time spent up to now is 16.4 secs Computing kpt #: 243 total cpu time spent up to now is 16.5 secs Computing kpt #: 244 total cpu time spent up to now is 16.5 secs Computing kpt #: 245 total cpu time spent up to now is 16.6 secs Computing kpt #: 246 total cpu time spent up to now is 16.7 secs Computing kpt #: 247 total cpu time spent up to now is 16.8 secs Computing kpt #: 248 total cpu time spent up to now is 16.8 secs Computing kpt #: 249 total cpu time spent up to now is 16.9 secs Computing kpt #: 250 total cpu time spent up to now is 17.0 secs Computing kpt #: 251 total cpu time spent up to now is 17.1 secs Computing kpt #: 252 total cpu time spent up to now is 17.2 secs Computing kpt #: 253 total cpu time spent up to now is 17.2 secs Computing kpt #: 254 total cpu time spent up to now is 17.3 secs Computing kpt #: 255 total cpu time spent up to now is 17.4 secs Computing kpt #: 256 total cpu time spent up to now is 17.5 secs Computing kpt #: 257 total cpu time spent up to now is 17.5 secs Computing kpt #: 258 total cpu time spent up to now is 17.6 secs Computing kpt #: 259 total cpu time spent up to now is 17.7 secs Computing kpt #: 260 total cpu time spent up to now is 17.8 secs Computing kpt #: 261 total cpu time spent up to now is 17.8 secs Computing kpt #: 262 total cpu time spent up to now is 17.9 secs Computing kpt #: 263 total cpu time spent up to now is 18.0 secs Computing kpt #: 264 total cpu time spent up to now is 18.1 secs Computing kpt #: 265 total cpu time spent up to now is 18.1 secs Computing kpt #: 266 total cpu time spent up to now is 18.2 secs Computing kpt #: 267 total cpu time spent up to now is 18.3 secs Computing kpt #: 268 total cpu time spent up to now is 18.4 secs Computing kpt #: 269 total cpu time spent up to now is 18.4 secs Computing kpt #: 270 total cpu time spent up to now is 18.5 secs Computing kpt #: 271 total cpu time spent up to now is 18.6 secs Computing kpt #: 272 total cpu time spent up to now is 18.6 secs Computing kpt #: 273 total cpu time spent up to now is 18.7 secs Computing kpt #: 274 total cpu time spent up to now is 18.8 secs Computing kpt #: 275 total cpu time spent up to now is 18.8 secs Computing kpt #: 276 total cpu time spent up to now is 18.9 secs Computing kpt #: 277 total cpu time spent up to now is 19.0 secs Computing kpt #: 278 total cpu time spent up to now is 19.0 secs Computing kpt #: 279 total cpu time spent up to now is 19.1 secs Computing kpt #: 280 total cpu time spent up to now is 19.2 secs Computing kpt #: 281 total cpu time spent up to now is 19.2 secs Computing kpt #: 282 total cpu time spent up to now is 19.3 secs Computing kpt #: 283 total cpu time spent up to now is 19.4 secs Computing kpt #: 284 total cpu time spent up to now is 19.4 secs Computing kpt #: 285 total cpu time spent up to now is 19.5 secs Computing kpt #: 286 total cpu time spent up to now is 19.6 secs Computing kpt #: 287 total cpu time spent up to now is 19.6 secs Computing kpt #: 288 total cpu time spent up to now is 19.7 secs Computing kpt #: 289 total cpu time spent up to now is 19.7 secs Computing kpt #: 290 total cpu time spent up to now is 19.8 secs Computing kpt #: 291 total cpu time spent up to now is 19.9 secs Computing kpt #: 292 total cpu time spent up to now is 19.9 secs Computing kpt #: 293 total cpu time spent up to now is 20.0 secs Computing kpt #: 294 total cpu time spent up to now is 20.1 secs Computing kpt #: 295 total cpu time spent up to now is 20.1 secs Computing kpt #: 296 total cpu time spent up to now is 20.2 secs Computing kpt #: 297 total cpu time spent up to now is 20.2 secs Computing kpt #: 298 total cpu time spent up to now is 20.3 secs Computing kpt #: 299 total cpu time spent up to now is 20.3 secs Computing kpt #: 300 total cpu time spent up to now is 20.4 secs Computing kpt #: 301 total cpu time spent up to now is 20.5 secs Computing kpt #: 302 total cpu time spent up to now is 20.5 secs Computing kpt #: 303 total cpu time spent up to now is 20.6 secs Computing kpt #: 304 total cpu time spent up to now is 20.6 secs Computing kpt #: 305 total cpu time spent up to now is 20.7 secs Computing kpt #: 306 total cpu time spent up to now is 20.7 secs Computing kpt #: 307 total cpu time spent up to now is 20.8 secs Computing kpt #: 308 total cpu time spent up to now is 20.8 secs Computing kpt #: 309 total cpu time spent up to now is 20.9 secs Computing kpt #: 310 total cpu time spent up to now is 21.0 secs Computing kpt #: 311 total cpu time spent up to now is 21.0 secs Computing kpt #: 312 total cpu time spent up to now is 21.1 secs Computing kpt #: 313 total cpu time spent up to now is 21.1 secs Computing kpt #: 314 total cpu time spent up to now is 21.2 secs Computing kpt #: 315 total cpu time spent up to now is 21.2 secs Computing kpt #: 316 total cpu time spent up to now is 21.3 secs Computing kpt #: 317 total cpu time spent up to now is 21.4 secs Computing kpt #: 318 total cpu time spent up to now is 21.4 secs Computing kpt #: 319 total cpu time spent up to now is 21.5 secs Computing kpt #: 320 total cpu time spent up to now is 21.5 secs Computing kpt #: 321 total cpu time spent up to now is 21.6 secs Computing kpt #: 322 total cpu time spent up to now is 21.6 secs Computing kpt #: 323 total cpu time spent up to now is 21.7 secs Computing kpt #: 324 total cpu time spent up to now is 21.8 secs Computing kpt #: 325 total cpu time spent up to now is 21.8 secs Computing kpt #: 326 total cpu time spent up to now is 21.9 secs Computing kpt #: 327 total cpu time spent up to now is 21.9 secs Computing kpt #: 328 total cpu time spent up to now is 22.0 secs Computing kpt #: 329 total cpu time spent up to now is 22.0 secs Computing kpt #: 330 total cpu time spent up to now is 22.1 secs Computing kpt #: 331 total cpu time spent up to now is 22.2 secs Computing kpt #: 332 total cpu time spent up to now is 22.2 secs Computing kpt #: 333 total cpu time spent up to now is 22.3 secs Computing kpt #: 334 total cpu time spent up to now is 22.3 secs Computing kpt #: 335 total cpu time spent up to now is 22.4 secs Computing kpt #: 336 total cpu time spent up to now is 22.4 secs Computing kpt #: 337 total cpu time spent up to now is 22.5 secs Computing kpt #: 338 total cpu time spent up to now is 22.6 secs Computing kpt #: 339 total cpu time spent up to now is 22.6 secs Computing kpt #: 340 total cpu time spent up to now is 22.7 secs Computing kpt #: 341 total cpu time spent up to now is 22.7 secs Computing kpt #: 342 total cpu time spent up to now is 22.8 secs Computing kpt #: 343 total cpu time spent up to now is 22.8 secs Computing kpt #: 344 total cpu time spent up to now is 22.9 secs Computing kpt #: 345 total cpu time spent up to now is 23.0 secs Computing kpt #: 346 total cpu time spent up to now is 23.0 secs Computing kpt #: 347 total cpu time spent up to now is 23.1 secs Computing kpt #: 348 total cpu time spent up to now is 23.1 secs Computing kpt #: 349 total cpu time spent up to now is 23.2 secs Computing kpt #: 350 total cpu time spent up to now is 23.2 secs Computing kpt #: 351 total cpu time spent up to now is 23.3 secs Computing kpt #: 352 total cpu time spent up to now is 23.4 secs Computing kpt #: 353 total cpu time spent up to now is 23.4 secs Computing kpt #: 354 total cpu time spent up to now is 23.5 secs Computing kpt #: 355 total cpu time spent up to now is 23.6 secs Computing kpt #: 356 total cpu time spent up to now is 23.6 secs Computing kpt #: 357 total cpu time spent up to now is 23.7 secs Computing kpt #: 358 total cpu time spent up to now is 23.7 secs Computing kpt #: 359 total cpu time spent up to now is 23.8 secs Computing kpt #: 360 total cpu time spent up to now is 23.9 secs Computing kpt #: 361 total cpu time spent up to now is 23.9 secs Computing kpt #: 362 total cpu time spent up to now is 24.0 secs Computing kpt #: 363 total cpu time spent up to now is 24.1 secs Computing kpt #: 364 total cpu time spent up to now is 24.1 secs Computing kpt #: 365 total cpu time spent up to now is 24.2 secs Computing kpt #: 366 total cpu time spent up to now is 24.2 secs Computing kpt #: 367 total cpu time spent up to now is 24.3 secs Computing kpt #: 368 total cpu time spent up to now is 24.4 secs Computing kpt #: 369 total cpu time spent up to now is 24.5 secs Computing kpt #: 370 total cpu time spent up to now is 24.5 secs Computing kpt #: 371 total cpu time spent up to now is 24.6 secs Computing kpt #: 372 total cpu time spent up to now is 24.7 secs Computing kpt #: 373 total cpu time spent up to now is 24.7 secs Computing kpt #: 374 total cpu time spent up to now is 24.8 secs Computing kpt #: 375 total cpu time spent up to now is 24.9 secs Computing kpt #: 376 total cpu time spent up to now is 24.9 secs Computing kpt #: 377 total cpu time spent up to now is 25.0 secs Computing kpt #: 378 total cpu time spent up to now is 25.1 secs Computing kpt #: 379 total cpu time spent up to now is 25.1 secs Computing kpt #: 380 total cpu time spent up to now is 25.2 secs Computing kpt #: 381 total cpu time spent up to now is 25.3 secs Computing kpt #: 382 total cpu time spent up to now is 25.3 secs Computing kpt #: 383 total cpu time spent up to now is 25.4 secs Computing kpt #: 384 total cpu time spent up to now is 25.5 secs Computing kpt #: 385 total cpu time spent up to now is 25.6 secs Computing kpt #: 386 total cpu time spent up to now is 25.6 secs Computing kpt #: 387 total cpu time spent up to now is 25.7 secs Computing kpt #: 388 total cpu time spent up to now is 25.8 secs Computing kpt #: 389 total cpu time spent up to now is 25.8 secs Computing kpt #: 390 total cpu time spent up to now is 25.9 secs Computing kpt #: 391 total cpu time spent up to now is 26.0 secs Computing kpt #: 392 total cpu time spent up to now is 26.0 secs Computing kpt #: 393 total cpu time spent up to now is 26.1 secs Computing kpt #: 394 total cpu time spent up to now is 26.2 secs Computing kpt #: 395 total cpu time spent up to now is 26.2 secs Computing kpt #: 396 total cpu time spent up to now is 26.3 secs Computing kpt #: 397 total cpu time spent up to now is 26.4 secs Computing kpt #: 398 total cpu time spent up to now is 26.4 secs Computing kpt #: 399 total cpu time spent up to now is 26.5 secs Computing kpt #: 400 total cpu time spent up to now is 26.6 secs Computing kpt #: 401 total cpu time spent up to now is 26.7 secs Computing kpt #: 402 total cpu time spent up to now is 26.7 secs Computing kpt #: 403 total cpu time spent up to now is 26.8 secs Computing kpt #: 404 total cpu time spent up to now is 26.8 secs Computing kpt #: 405 total cpu time spent up to now is 26.9 secs Computing kpt #: 406 total cpu time spent up to now is 27.0 secs Computing kpt #: 407 total cpu time spent up to now is 27.0 secs Computing kpt #: 408 total cpu time spent up to now is 27.1 secs Computing kpt #: 409 total cpu time spent up to now is 27.2 secs Computing kpt #: 410 total cpu time spent up to now is 27.2 secs Computing kpt #: 411 total cpu time spent up to now is 27.3 secs Computing kpt #: 412 total cpu time spent up to now is 27.3 secs Computing kpt #: 413 total cpu time spent up to now is 27.4 secs Computing kpt #: 414 total cpu time spent up to now is 27.5 secs Computing kpt #: 415 total cpu time spent up to now is 27.5 secs Computing kpt #: 416 total cpu time spent up to now is 27.6 secs Computing kpt #: 417 total cpu time spent up to now is 27.6 secs Computing kpt #: 418 total cpu time spent up to now is 27.7 secs Computing kpt #: 419 total cpu time spent up to now is 27.7 secs Computing kpt #: 420 total cpu time spent up to now is 27.8 secs Computing kpt #: 421 total cpu time spent up to now is 27.9 secs Computing kpt #: 422 total cpu time spent up to now is 27.9 secs Computing kpt #: 423 total cpu time spent up to now is 28.0 secs Computing kpt #: 424 total cpu time spent up to now is 28.0 secs Computing kpt #: 425 total cpu time spent up to now is 28.1 secs Computing kpt #: 426 total cpu time spent up to now is 28.1 secs Computing kpt #: 427 total cpu time spent up to now is 28.2 secs Computing kpt #: 428 total cpu time spent up to now is 28.2 secs Computing kpt #: 429 total cpu time spent up to now is 28.3 secs Computing kpt #: 430 total cpu time spent up to now is 28.4 secs Computing kpt #: 431 total cpu time spent up to now is 28.4 secs Computing kpt #: 432 total cpu time spent up to now is 28.5 secs Computing kpt #: 433 total cpu time spent up to now is 28.5 secs Computing kpt #: 434 total cpu time spent up to now is 28.6 secs Computing kpt #: 435 total cpu time spent up to now is 28.6 secs Computing kpt #: 436 total cpu time spent up to now is 28.7 secs Computing kpt #: 437 total cpu time spent up to now is 28.8 secs Computing kpt #: 438 total cpu time spent up to now is 28.8 secs Computing kpt #: 439 total cpu time spent up to now is 28.9 secs Computing kpt #: 440 total cpu time spent up to now is 28.9 secs Computing kpt #: 441 total cpu time spent up to now is 29.0 secs Computing kpt #: 442 total cpu time spent up to now is 29.1 secs Computing kpt #: 443 total cpu time spent up to now is 29.1 secs Computing kpt #: 444 total cpu time spent up to now is 29.3 secs Computing kpt #: 445 total cpu time spent up to now is 29.3 secs Computing kpt #: 446 total cpu time spent up to now is 29.4 secs Computing kpt #: 447 total cpu time spent up to now is 29.5 secs Computing kpt #: 448 total cpu time spent up to now is 29.5 secs Computing kpt #: 449 total cpu time spent up to now is 29.6 secs Computing kpt #: 450 total cpu time spent up to now is 29.6 secs Computing kpt #: 451 total cpu time spent up to now is 29.7 secs Computing kpt #: 452 total cpu time spent up to now is 29.7 secs ethr = 1.00E-07, avg # of iterations = 13.7 total cpu time spent up to now is 29.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -9.0669 -9.0669 7.1172 7.1172 7.1869 7.1869 7.1869 7.1869 11.6099 11.6099 11.6099 11.6099 11.6847 11.6847 11.8615 11.8615 13.6669 13.6669 k = 0.0074-0.0042 0.0060 ( 965 PWs) bands (ev): -9.0662 -9.0662 7.1141 7.1141 7.1819 7.1819 7.1858 7.1858 11.6093 11.6093 11.6132 11.6132 11.6862 11.6862 11.8660 11.8660 13.6681 13.6703 k = 0.0147-0.0085 0.0120 ( 965 PWs) bands (ev): -9.0642 -9.0642 7.1034 7.1034 7.1685 7.1685 7.1827 7.1827 11.6067 11.6067 11.6230 11.6230 11.6917 11.6917 11.8792 11.8792 13.6702 13.6702 k = 0.0221-0.0127 0.0180 ( 961 PWs) bands (ev): -9.0610 -9.0610 7.0810 7.0810 7.1514 7.1514 7.1775 7.1775 11.6000 11.6000 11.6394 11.6394 11.7032 11.7032 11.9006 11.9006 13.6743 13.6743 k = 0.0294-0.0170 0.0240 ( 961 PWs) bands (ev): -9.0565 -9.0565 7.0427 7.0427 7.1356 7.1356 7.1703 7.1703 11.5878 11.5878 11.6621 11.6621 11.7221 11.7221 11.9294 11.9294 13.6799 13.6799 k = 0.0368-0.0212 0.0300 ( 953 PWs) bands (ev): -9.0507 -9.0507 6.9892 6.9892 7.1216 7.1216 7.1612 7.1612 11.5700 11.5700 11.6912 11.6912 11.7485 11.7485 11.9644 11.9644 13.6872 13.6872 k = 0.0441-0.0255 0.0360 ( 953 PWs) bands (ev): -9.0437 -9.0437 6.9233 6.9233 7.1078 7.1078 7.1503 7.1503 11.5469 11.5469 11.7264 11.7264 11.7820 11.7820 12.0047 12.0047 13.6961 13.6961 k = 0.0515-0.0297 0.0420 ( 953 PWs) bands (ev): -9.0355 -9.0355 6.8474 6.8474 7.0935 7.0935 7.1378 7.1378 11.5190 11.5190 11.7675 11.7675 11.8221 11.8221 12.0489 12.0489 13.7066 13.7066 k = 0.0588-0.0340 0.0480 ( 953 PWs) bands (ev): -9.0262 -9.0262 6.7632 6.7632 7.0781 7.0781 7.1237 7.1237 11.4867 11.4867 11.8144 11.8144 11.8684 11.8684 12.0960 12.0960 13.7187 13.7187 k = 0.0662-0.0382 0.0540 ( 953 PWs) bands (ev): -9.0158 -9.0158 6.6723 6.6723 7.0617 7.0617 7.1083 7.1083 11.4504 11.4504 11.8669 11.8669 11.9205 11.9205 12.1453 12.1453 13.7323 13.7323 k = 0.0735-0.0425 0.0600 ( 957 PWs) bands (ev): -9.0044 -9.0044 6.5762 6.5762 7.0442 7.0442 7.0918 7.0918 11.4102 11.4102 11.9246 11.9246 11.9782 11.9782 12.1959 12.1959 13.7475 13.7475 k = 0.0809-0.0467 0.0660 ( 957 PWs) bands (ev): -8.9920 -8.9920 6.4760 6.4760 7.0258 7.0258 7.0742 7.0742 11.3664 11.3664 11.9874 11.9874 12.0411 12.0411 12.2473 12.2473 13.7642 13.7642 k = 0.0882-0.0509 0.0720 ( 958 PWs) bands (ev): -8.9788 -8.9788 6.3728 6.3728 7.0066 7.0066 7.0558 7.0558 11.3194 11.3194 12.0550 12.0550 12.1089 12.1089 12.2992 12.2992 13.7824 13.7824 k = 0.0956-0.0552 0.0780 ( 970 PWs) bands (ev): -8.9648 -8.9648 6.2678 6.2678 6.9868 6.9868 7.0368 7.0368 11.2693 11.2693 12.1272 12.1272 12.1815 12.1815 12.3515 12.3515 13.8021 13.8021 k = 0.1029-0.0594 0.0841 ( 970 PWs) bands (ev): -8.9500 -8.9500 6.1619 6.1619 6.9665 6.9665 7.0172 7.0172 11.2163 11.2163 12.2035 12.2035 12.2584 12.2584 12.4040 12.4040 13.8232 13.8232 k = 0.1103-0.0637 0.0901 ( 974 PWs) bands (ev): -8.9346 -8.9346 6.0558 6.0558 6.9459 6.9459 6.9973 6.9973 11.1608 11.1608 12.2838 12.2838 12.3395 12.3395 12.4569 12.4569 13.8457 13.8457 k = 0.1176-0.0679 0.0961 ( 974 PWs) bands (ev): -8.9187 -8.9187 5.9503 5.9503 6.9250 6.9250 6.9772 6.9772 11.1029 11.1029 12.3675 12.3675 12.4244 12.4244 12.5102 12.5102 13.8697 13.8697 k = 0.1250-0.0722 0.1021 ( 974 PWs) bands (ev): -8.9023 -8.9023 5.8462 5.8462 6.9041 6.9041 6.9571 6.9571 11.0429 11.0429 12.4541 12.4541 12.5130 12.5130 12.5646 12.5646 13.8950 13.8950 k = 0.1324-0.0764 0.1081 ( 982 PWs) bands (ev): -8.8855 -8.8855 5.7440 5.7440 6.8833 6.8833 6.9371 6.9371 10.9811 10.9811 12.5424 12.5424 12.6049 12.6049 12.6209 12.6209 13.9216 13.9216 k = 0.1397-0.0807 0.1141 ( 982 PWs) bands (ev): -8.8685 -8.8685 5.6443 5.6443 6.8627 6.8627 6.9173 6.9173 10.9176 10.9176 12.6284 12.6284 12.6830 12.6830 12.6999 12.6999 13.9495 13.9495 k = 0.1471-0.0849 0.1201 ( 982 PWs) bands (ev): -8.8514 -8.8514 5.5475 5.5475 6.8424 6.8424 6.8978 6.8978 10.8526 10.8526 12.7030 12.7030 12.7600 12.7600 12.7977 12.7977 13.9786 13.9786 k = 0.1544-0.0891 0.1261 ( 978 PWs) bands (ev): -8.8342 -8.8342 5.4541 5.4541 6.8225 6.8225 6.8788 6.8788 10.7865 10.7865 12.7656 12.7656 12.8521 12.8521 12.8980 12.8980 14.0090 14.0090 k = 0.1618-0.0934 0.1321 ( 978 PWs) bands (ev): -8.8170 -8.8170 5.3645 5.3645 6.8032 6.8032 6.8603 6.8603 10.7193 10.7193 12.8242 12.8242 12.9512 12.9512 13.0006 13.0006 14.0405 14.0405 k = 0.1691-0.0976 0.1381 ( 978 PWs) bands (ev): -8.8000 -8.8000 5.2790 5.2790 6.7845 6.7845 6.8425 6.8425 10.6514 10.6514 12.8821 12.8821 13.0539 13.0539 13.1053 13.1053 14.0731 14.0731 k = 0.1765-0.1019 0.1441 ( 978 PWs) bands (ev): -8.7833 -8.7833 5.1980 5.1980 6.7664 6.7664 6.8253 6.8253 10.5828 10.5828 12.9402 12.9402 13.1590 13.1590 13.2118 13.2118 14.1067 14.1067 k = 0.1838-0.1061 0.1501 ( 978 PWs) bands (ev): -8.7669 -8.7669 5.1217 5.1217 6.7491 6.7491 6.8089 6.8089 10.5138 10.5138 12.9988 12.9988 13.2659 13.2659 13.3199 13.3199 14.1414 14.1414 k = 0.1912-0.1104 0.1561 ( 982 PWs) bands (ev): -8.7510 -8.7510 5.0504 5.0504 6.7326 6.7326 6.7933 6.7933 10.4445 10.4445 13.0581 13.0581 13.3743 13.3743 13.4292 13.4292 14.1771 14.1771 k = 0.1985-0.1146 0.1621 ( 982 PWs) bands (ev): -8.7356 -8.7356 4.9842 4.9842 6.7169 6.7169 6.7786 6.7786 10.3751 10.3751 13.1181 13.1181 13.4839 13.4839 13.5395 13.5395 14.2136 14.2136 k = 0.2059-0.1189 0.1681 ( 982 PWs) bands (ev): -8.7208 -8.7208 4.9233 4.9233 6.7021 6.7021 6.7648 6.7648 10.3058 10.3058 13.1789 13.1789 13.5944 13.5944 13.6507 13.6507 14.2511 14.2511 k = 0.2132-0.1231 0.1741 ( 982 PWs) bands (ev): -8.7067 -8.7067 4.8679 4.8679 6.6883 6.6883 6.7519 6.7519 10.2367 10.2367 13.2404 13.2404 13.7056 13.7056 13.7623 13.7623 14.2893 14.2893 k = 0.2206-0.1274 0.1801 ( 982 PWs) bands (ev): -8.6934 -8.6934 4.8180 4.8180 6.6753 6.6753 6.7399 6.7399 10.1680 10.1680 13.3026 13.3026 13.8170 13.8170 13.8741 13.8741 14.3285 14.3285 k = 0.2279-0.1316 0.1861 ( 990 PWs) bands (ev): -8.6809 -8.6809 4.7739 4.7739 6.6634 6.6634 6.7289 6.7289 10.0998 10.0998 13.3654 13.3654 13.9287 13.9287 13.9857 13.9857 14.3684 14.3684 k = 0.2353-0.1358 0.1921 ( 990 PWs) bands (ev): -8.6693 -8.6693 4.7354 4.7354 6.6524 6.6524 6.7189 6.7189 10.0322 10.0322 13.4288 13.4288 14.0402 14.0402 14.0969 14.0969 14.4093 14.4093 k = 0.2426-0.1401 0.1981 ( 998 PWs) bands (ev): -8.6587 -8.6587 4.7026 4.7026 6.6424 6.6424 6.7099 6.7099 9.9653 9.9653 13.4927 13.4927 14.1513 14.1513 14.2069 14.2069 14.4514 14.4514 k = 0.2500-0.1443 0.2041 ( 998 PWs) bands (ev): -8.6490 -8.6490 4.6756 4.6756 6.6333 6.6333 6.7018 6.7018 9.8993 9.8993 13.5570 13.5570 14.2619 14.2619 14.3147 14.3147 14.4954 14.4954 k = 0.2574-0.1486 0.2101 ( 998 PWs) bands (ev): -8.6404 -8.6404 4.6543 4.6543 6.6252 6.6252 6.6947 6.6947 9.8343 9.8343 13.6214 13.6214 14.3716 14.3716 14.4178 14.4178 14.5436 14.5436 k = 0.2647-0.1528 0.2161 ( 998 PWs) bands (ev): -8.6328 -8.6328 4.6386 4.6386 6.6180 6.6180 6.6885 6.6885 9.7703 9.7703 13.6860 13.6860 14.4802 14.4802 14.5089 14.5089 14.6030 14.6030 k = 0.2721-0.1571 0.2221 ( 998 PWs) bands (ev): -8.6262 -8.6262 4.6284 4.6284 6.6118 6.6118 6.6833 6.6833 9.7075 9.7075 13.7505 13.7505 14.5777 14.5777 14.5876 14.5876 14.6834 14.6834 k = 0.2794-0.1613 0.2281 ( 998 PWs) bands (ev): -8.6206 -8.6206 4.6236 4.6236 6.6064 6.6064 6.6789 6.6789 9.6459 9.6459 13.8148 13.8148 14.6300 14.6300 14.6934 14.6934 14.7789 14.7789 k = 0.2868-0.1656 0.2341 ( 998 PWs) bands (ev): -8.6161 -8.6161 4.6241 4.6241 6.6020 6.6020 6.6754 6.6754 9.5857 9.5857 13.8787 13.8787 14.6759 14.6759 14.7975 14.7975 14.8788 14.8788 k = 0.2941-0.1698 0.2401 ( 998 PWs) bands (ev): -8.6126 -8.6126 4.6297 4.6297 6.5983 6.5983 6.6727 6.6727 9.5270 9.5270 13.9420 13.9420 14.7194 14.7194 14.8996 14.8996 14.9792 14.9792 k = 0.3015-0.1741 0.2461 ( 1010 PWs) bands (ev): -8.6101 -8.6101 4.6402 4.6402 6.5955 6.5955 6.6708 6.6708 9.4697 9.4697 14.0044 14.0044 14.7616 14.7616 14.9995 14.9995 15.0783 15.0783 k = 0.3088-0.1783 0.2522 ( 1010 PWs) bands (ev): -8.6086 -8.6086 4.6553 4.6553 6.5934 6.5934 6.6696 6.6696 9.4139 9.4139 14.0658 14.0658 14.8029 14.8029 15.0970 15.0970 15.1756 15.1756 k = 0.3162-0.1825 0.2582 ( 1010 PWs) bands (ev): -8.6079 -8.6079 4.6748 4.6748 6.5920 6.5920 6.6691 6.6691 9.3598 9.3598 14.1258 14.1258 14.8434 14.8434 15.1919 15.1919 15.2706 15.2706 k = 0.3235-0.1868 0.2642 ( 1010 PWs) bands (ev): -8.6081 -8.6081 4.6984 4.6984 6.5913 6.5913 6.6693 6.6693 9.3074 9.3074 14.1844 14.1844 14.8833 14.8833 15.2841 15.2841 15.3630 15.3630 k = 0.3309-0.1910 0.2702 ( 1018 PWs) bands (ev): -8.6091 -8.6091 4.7258 4.7258 6.5912 6.5912 6.6701 6.6701 9.2568 9.2568 14.2411 14.2411 14.9224 14.9224 15.3733 15.3733 15.4525 15.4525 k = 0.3382-0.1953 0.2762 ( 1010 PWs) bands (ev): -8.6108 -8.6108 4.7567 4.7567 6.5917 6.5917 6.6714 6.6714 9.2080 9.2080 14.2957 14.2957 14.9607 14.9607 15.4594 15.4594 15.5390 15.5390 k = 0.3456-0.1995 0.2822 ( 1010 PWs) bands (ev): -8.6132 -8.6132 4.7907 4.7907 6.5926 6.5926 6.6731 6.6731 9.1610 9.1610 14.3481 14.3481 14.9981 14.9981 15.5423 15.5423 15.6222 15.6222 k = 0.3529-0.2038 0.2882 ( 1010 PWs) bands (ev): -8.6162 -8.6162 4.8274 4.8274 6.5941 6.5941 6.6754 6.6754 9.1159 9.1159 14.3978 14.3978 15.0345 15.0345 15.6217 15.6217 15.7021 15.7021 k = 0.3603-0.2080 0.2942 ( 1010 PWs) bands (ev): -8.6196 -8.6196 4.8665 4.8665 6.5959 6.5959 6.6779 6.6779 9.0727 9.0727 14.4447 14.4447 15.0698 15.0698 15.6976 15.6976 15.7784 15.7784 k = 0.3676-0.2123 0.3002 ( 1006 PWs) bands (ev): -8.6236 -8.6236 4.9075 4.9075 6.5981 6.5981 6.6808 6.6808 9.0316 9.0316 14.4886 14.4886 15.1041 15.1041 15.7699 15.7699 15.8511 15.8511 k = 0.3750-0.2165 0.3062 ( 998 PWs) bands (ev): -8.6278 -8.6278 4.9500 4.9500 6.6006 6.6006 6.6840 6.6840 8.9924 8.9924 14.5292 14.5292 15.1371 15.1371 15.8385 15.8385 15.9201 15.9201 k = 0.3824-0.2208 0.3122 ( 998 PWs) bands (ev): -8.6324 -8.6324 4.9935 4.9935 6.6033 6.6033 6.6874 6.6874 8.9554 8.9554 14.5665 14.5665 15.1688 15.1688 15.9032 15.9032 15.9852 15.9852 k = 0.3897-0.2250 0.3182 ( 998 PWs) bands (ev): -8.6371 -8.6371 5.0376 5.0376 6.6062 6.6062 6.6908 6.6908 8.9204 8.9204 14.6003 14.6003 15.1990 15.1990 15.9640 15.9640 16.0464 16.0464 k = 0.3971-0.2292 0.3242 ( 1006 PWs) bands (ev): -8.6420 -8.6420 5.0819 5.0819 6.6093 6.6093 6.6944 6.6944 8.8875 8.8875 14.6306 14.6306 15.2278 15.2278 16.0209 16.0209 16.1036 16.1036 k = 0.4044-0.2335 0.3302 ( 1006 PWs) bands (ev): -8.6469 -8.6469 5.1257 5.1257 6.6124 6.6124 6.6980 6.6980 8.8568 8.8568 14.6573 14.6573 15.2550 15.2550 16.0739 16.0739 16.1569 16.1569 k = 0.4118-0.2377 0.3362 ( 998 PWs) bands (ev): -8.6518 -8.6518 5.1687 5.1687 6.6155 6.6155 6.7016 6.7016 8.8283 8.8283 14.6806 14.6806 15.2806 15.2806 16.1229 16.1229 16.2061 16.2061 k = 0.4191-0.2420 0.3422 ( 998 PWs) bands (ev): -8.6566 -8.6566 5.2105 5.2105 6.6186 6.6186 6.7051 6.7051 8.8020 8.8020 14.7006 14.7006 15.3044 15.3044 16.1678 16.1678 16.2513 16.2513 k = 0.4265-0.2462 0.3482 ( 998 PWs) bands (ev): -8.6612 -8.6612 5.2504 5.2504 6.6216 6.6216 6.7085 6.7085 8.7779 8.7779 14.7175 14.7175 15.3264 15.3264 16.2088 16.2088 16.2925 16.2925 k = 0.4338-0.2505 0.3542 ( 998 PWs) bands (ev): -8.6655 -8.6655 5.2882 5.2882 6.6245 6.6245 6.7117 6.7117 8.7560 8.7560 14.7314 14.7314 15.3466 15.3466 16.2458 16.2458 16.3297 16.3297 k = 0.4412-0.2547 0.3602 ( 998 PWs) bands (ev): -8.6696 -8.6696 5.3232 5.3232 6.6272 6.6272 6.7146 6.7146 8.7364 8.7364 14.7427 14.7427 15.3648 15.3648 16.2788 16.2788 16.3629 16.3629 k = 0.4485-0.2590 0.3662 ( 998 PWs) bands (ev): -8.6733 -8.6733 5.3553 5.3553 6.6297 6.6297 6.7174 6.7174 8.7191 8.7191 14.7517 14.7517 15.3810 15.3810 16.3078 16.3078 16.3921 16.3921 k = 0.4559-0.2632 0.3722 ( 990 PWs) bands (ev): -8.6767 -8.6767 5.3839 5.3839 6.6319 6.6319 6.7198 6.7198 8.7040 8.7040 14.7586 14.7586 15.3951 15.3951 16.3329 16.3329 16.4173 16.4173 k = 0.4632-0.2674 0.3782 ( 990 PWs) bands (ev): -8.6796 -8.6796 5.4087 5.4087 6.6339 6.6339 6.7219 6.7219 8.6913 8.6913 14.7638 14.7638 15.4072 15.4072 16.3541 16.3541 16.4386 16.4386 k = 0.4706-0.2717 0.3842 ( 990 PWs) bands (ev): -8.6820 -8.6820 5.4294 5.4294 6.6355 6.6355 6.7237 6.7237 8.6808 8.6808 14.7677 14.7677 15.4171 15.4171 16.3714 16.3714 16.4560 16.4560 k = 0.4779-0.2759 0.3902 ( 986 PWs) bands (ev): -8.6839 -8.6839 5.4458 5.4458 6.6368 6.6368 6.7251 6.7251 8.6727 8.6727 14.7703 14.7703 15.4248 15.4248 16.3848 16.3848 16.4695 16.4695 k = 0.4853-0.2802 0.3962 ( 986 PWs) bands (ev): -8.6853 -8.6853 5.4576 5.4576 6.6378 6.6378 6.7261 6.7261 8.6669 8.6669 14.7721 14.7721 15.4304 15.4304 16.3944 16.3944 16.4791 16.4791 k = 0.4926-0.2844 0.4022 ( 982 PWs) bands (ev): -8.6861 -8.6861 5.4648 5.4648 6.6384 6.6384 6.7267 6.7267 8.6634 8.6634 14.7730 14.7730 15.4337 15.4337 16.4001 16.4001 16.4849 16.4849 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -8.6864 -8.6864 5.4672 5.4672 6.6385 6.6385 6.7269 6.7269 8.6622 8.6622 14.7734 14.7734 15.4348 15.4348 16.4020 16.4020 16.4868 16.4868 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -8.6864 -8.6864 5.4672 5.4672 6.6385 6.6385 6.7269 6.7269 8.6622 8.6622 14.7734 14.7734 15.4348 15.4348 16.4020 16.4020 16.4868 16.4868 k = 0.5000-0.2802 0.4143 ( 982 PWs) bands (ev): -8.6859 -8.6859 5.4672 5.4672 6.6349 6.6349 6.7231 6.7231 8.6682 8.6682 14.7754 14.7754 15.4385 15.4385 16.3979 16.3979 16.4829 16.4829 k = 0.5000-0.2717 0.4203 ( 982 PWs) bands (ev): -8.6845 -8.6845 5.4670 5.4670 6.6241 6.6241 6.7118 6.7118 8.6861 8.6861 14.7815 14.7815 15.4495 15.4495 16.3834 16.3834 16.4735 16.4735 k = 0.5000-0.2632 0.4263 ( 986 PWs) bands (ev): -8.6823 -8.6823 5.4667 5.4667 6.6063 6.6063 6.6932 6.6932 8.7154 8.7154 14.7912 14.7912 15.4681 15.4681 16.3542 16.3542 16.4639 16.4639 k = 0.5000-0.2547 0.4323 ( 988 PWs) bands (ev): -8.6791 -8.6791 5.4663 5.4663 6.5819 6.5819 6.6680 6.6680 8.7555 8.7555 14.8039 14.8039 15.4944 15.4944 16.3080 16.3080 16.4573 16.4573 k = 0.5000-0.2462 0.4383 ( 988 PWs) bands (ev): -8.6751 -8.6751 5.4658 5.4658 6.5512 6.5512 6.6368 6.6368 8.8058 8.8058 14.8189 14.8189 15.5286 15.5286 16.2463 16.2463 16.4533 16.4533 k = 0.5000-0.2377 0.4443 ( 992 PWs) bands (ev): -8.6703 -8.6703 5.4652 5.4652 6.5148 6.5148 6.6005 6.6005 8.8653 8.8653 14.8353 14.8353 15.5709 15.5709 16.1718 16.1718 16.4511 16.4511 k = 0.5000-0.2292 0.4503 ( 992 PWs) bands (ev): -8.6647 -8.6647 5.4646 5.4646 6.4728 6.4728 6.5602 6.5602 8.9333 8.9333 14.8526 14.8526 15.6210 15.6210 16.0866 16.0866 16.4498 16.4498 k = 0.5000-0.2208 0.4563 ( 994 PWs) bands (ev): -8.6583 -8.6583 5.4640 5.4640 6.4256 6.4256 6.5169 6.5169 9.0090 9.0090 14.8699 14.8699 15.6782 15.6782 15.9931 15.9931 16.4491 16.4491 k = 0.5000-0.2123 0.4623 ( 994 PWs) bands (ev): -8.6513 -8.6513 5.4634 5.4634 6.3733 6.3733 6.4717 6.4717 9.0917 9.0917 14.8870 14.8870 15.7382 15.7382 15.8964 15.8964 16.4487 16.4487 k = 0.5000-0.2038 0.4683 ( 990 PWs) bands (ev): -8.6436 -8.6436 5.4628 5.4628 6.3165 6.3165 6.4256 6.4256 9.1806 9.1806 14.9033 14.9033 15.7486 15.7486 15.8495 15.8495 16.4485 16.4485 k = 0.5000-0.1953 0.4743 ( 994 PWs) bands (ev): -8.6353 -8.6353 5.4623 5.4623 6.2557 6.2557 6.3791 6.3791 9.2752 9.2752 14.9189 14.9189 15.6495 15.6495 15.9125 15.9125 16.4486 16.4486 k = 0.5000-0.1868 0.4803 ( 994 PWs) bands (ev): -8.6265 -8.6265 5.4619 5.4619 6.1915 6.1915 6.3327 6.3327 9.3750 9.3750 14.9334 14.9334 15.5314 15.5314 15.9948 15.9948 16.4487 16.4487 k = 0.5000-0.1783 0.4863 ( 990 PWs) bands (ev): -8.6173 -8.6173 5.4616 5.4616 6.1249 6.1249 6.2867 6.2867 9.4795 9.4795 14.9470 14.9470 15.4071 15.4071 16.0833 16.0833 16.4490 16.4490 k = 0.5000-0.1698 0.4923 ( 990 PWs) bands (ev): -8.6076 -8.6076 5.4616 5.4616 6.0564 6.0564 6.2413 6.2413 9.5883 9.5883 14.9592 14.9592 15.2787 15.2787 16.1757 16.1757 16.4494 16.4494 k = 0.5000-0.1613 0.4983 ( 986 PWs) bands (ev): -8.5977 -8.5977 5.4617 5.4617 5.9869 5.9869 6.1968 6.1968 9.7011 9.7011 14.9692 14.9692 15.1482 15.1482 16.2704 16.2704 16.4499 16.4499 k = 0.5000-0.1528 0.5043 ( 988 PWs) bands (ev): -8.5876 -8.5876 5.4622 5.4622 5.9171 5.9171 6.1533 6.1533 9.8176 9.8176 14.9639 14.9639 15.0290 15.0290 16.3658 16.3658 16.4511 16.4511 k = 0.5000-0.1443 0.5103 ( 988 PWs) bands (ev): -8.5774 -8.5774 5.4630 5.4630 5.8477 5.8477 6.1108 6.1108 9.9375 9.9375 14.8605 14.8605 15.0045 15.0045 16.4433 16.4433 16.4704 16.4704 k = 0.5000-0.1358 0.5163 ( 992 PWs) bands (ev): -8.5671 -8.5671 5.4641 5.4641 5.7792 5.7792 6.0696 6.0696 10.0605 10.0605 14.7229 14.7229 15.0114 15.0114 16.4490 16.4490 16.5607 16.5607 k = 0.5000-0.1274 0.5223 ( 992 PWs) bands (ev): -8.5569 -8.5569 5.4655 5.4655 5.7124 5.7124 6.0297 6.0297 10.1865 10.1865 14.5806 14.5806 15.0201 15.0201 16.4499 16.4499 16.6541 16.6541 k = 0.5000-0.1189 0.5283 ( 996 PWs) bands (ev): -8.5469 -8.5469 5.4673 5.4673 5.6477 5.6477 5.9912 5.9912 10.3152 10.3152 14.4360 14.4360 15.0288 15.0288 16.4505 16.4505 16.7452 16.7452 k = 0.5000-0.1104 0.5343 ( 996 PWs) bands (ev): -8.5370 -8.5370 5.4690 5.4690 5.5861 5.5861 5.9542 5.9542 10.4465 10.4465 14.2895 14.2895 15.0373 15.0373 16.4510 16.4510 16.8330 16.8330 k = 0.5000-0.1019 0.5403 ( 996 PWs) bands (ev): -8.5275 -8.5275 5.4689 5.4689 5.5298 5.5298 5.9187 5.9187 10.5802 10.5802 14.1415 14.1415 15.0453 15.0453 16.4515 16.4515 16.9167 16.9167 k = 0.5000-0.0934 0.5463 ( 996 PWs) bands (ev): -8.5184 -8.5184 5.4532 5.4532 5.4931 5.4931 5.8848 5.8848 10.7161 10.7161 13.9923 13.9923 15.0528 15.0528 16.4519 16.4519 16.9955 16.9955 k = 0.5000-0.0849 0.5523 ( 996 PWs) bands (ev): -8.5097 -8.5097 5.4092 5.4092 5.4891 5.4891 5.8526 5.8526 10.8541 10.8541 13.8421 13.8421 15.0598 15.0598 16.4523 16.4523 17.0690 17.0690 k = 0.5000-0.0764 0.5583 ( 994 PWs) bands (ev): -8.5016 -8.5016 5.3624 5.3624 5.4926 5.4926 5.8221 5.8221 10.9940 10.9940 13.6909 13.6909 15.0662 15.0662 16.4526 16.4526 17.1366 17.1366 k = 0.5000-0.0679 0.5643 ( 994 PWs) bands (ev): -8.4941 -8.4941 5.3187 5.3187 5.4980 5.4980 5.7933 5.7933 11.1357 11.1357 13.5392 13.5392 15.0720 15.0720 16.4529 16.4529 17.1979 17.1979 k = 0.5000-0.0594 0.5703 ( 994 PWs) bands (ev): -8.4874 -8.4874 5.2793 5.2793 5.5044 5.5044 5.7663 5.7663 11.2791 11.2791 13.3868 13.3868 15.0772 15.0772 16.4532 16.4532 17.2526 17.2526 k = 0.5000-0.0509 0.5764 ( 998 PWs) bands (ev): -8.4814 -8.4814 5.2446 5.2446 5.5118 5.5118 5.7413 5.7413 11.4239 11.4239 13.2342 13.2342 15.0818 15.0818 16.4535 16.4535 17.3004 17.3004 k = 0.5000-0.0425 0.5824 ( 998 PWs) bands (ev): -8.4762 -8.4762 5.2148 5.2148 5.5197 5.5197 5.7183 5.7183 11.5702 11.5702 13.0813 13.0813 15.0857 15.0857 16.4537 16.4537 17.3411 17.3411 k = 0.5000-0.0340 0.5884 ( 1002 PWs) bands (ev): -8.4719 -8.4719 5.1902 5.1902 5.5281 5.5281 5.6976 5.6976 11.7176 11.7176 12.9284 12.9284 15.0889 15.0889 16.4539 16.4539 17.3746 17.3746 k = 0.5000-0.0255 0.5944 ( 998 PWs) bands (ev): -8.4686 -8.4686 5.1709 5.1709 5.5364 5.5364 5.6796 5.6796 11.8662 11.8662 12.7756 12.7756 15.0914 15.0914 16.4540 16.4540 17.4007 17.4007 k = 0.5000-0.0170 0.6004 ( 992 PWs) bands (ev): -8.4661 -8.4661 5.1570 5.1570 5.5440 5.5440 5.6651 5.6651 12.0156 12.0156 12.6231 12.6231 15.0933 15.0933 16.4541 16.4541 17.4194 17.4194 k = 0.5000-0.0085 0.6064 ( 992 PWs) bands (ev): -8.4646 -8.4646 5.1486 5.1486 5.5496 5.5496 5.6554 5.6554 12.1655 12.1655 12.4715 12.4715 15.0943 15.0943 16.4542 16.4542 17.4306 17.4306 k = 0.5000-0.0000 0.6124 ( 992 PWs) bands (ev): -8.4641 -8.4641 5.1458 5.1458 5.5517 5.5517 5.6519 5.6519 12.2974 12.2974 12.3389 12.3389 15.0947 15.0947 16.4542 16.4542 17.4344 17.4344 k = 0.5000-0.0000 0.6124 ( 992 PWs) bands (ev): -8.4641 -8.4641 5.1458 5.1458 5.5517 5.5517 5.6519 5.6519 12.2974 12.2974 12.3389 12.3389 15.0947 15.0947 16.4542 16.4542 17.4344 17.4344 k = 0.4950 0.0087 0.6124 ( 992 PWs) bands (ev): -8.4642 -8.4642 5.1459 5.1459 5.5507 5.5507 5.6533 5.6533 12.2139 12.2139 12.4238 12.4238 15.0956 15.0956 16.4527 16.4527 17.4331 17.4331 k = 0.4900 0.0173 0.6124 ( 992 PWs) bands (ev): -8.4643 -8.4643 5.1462 5.1462 5.5478 5.5478 5.6570 5.6570 12.1149 12.1149 12.5271 12.5271 15.0985 15.0985 16.4479 16.4479 17.4293 17.4293 k = 0.4850 0.0260 0.6124 ( 998 PWs) bands (ev): -8.4646 -8.4646 5.1466 5.1466 5.5436 5.5436 5.6626 5.6626 12.0173 12.0173 12.6319 12.6319 15.1033 15.1033 16.4398 16.4398 17.4230 17.4230 k = 0.4800 0.0346 0.6124 ( 1000 PWs) bands (ev): -8.4649 -8.4649 5.1471 5.1471 5.5387 5.5387 5.6694 5.6694 11.9219 11.9219 12.7374 12.7374 15.1103 15.1103 16.4282 16.4282 17.4142 17.4142 k = 0.4750 0.0433 0.6124 ( 1000 PWs) bands (ev): -8.4653 -8.4653 5.1475 5.1475 5.5334 5.5334 5.6773 5.6773 11.8291 11.8291 12.8435 12.8435 15.1194 15.1194 16.4132 16.4132 17.4032 17.4032 k = 0.4700 0.0520 0.6124 ( 998 PWs) bands (ev): -8.4658 -8.4658 5.1479 5.1479 5.5279 5.5279 5.6859 5.6859 11.7389 11.7389 12.9500 12.9500 15.1307 15.1307 16.3945 16.3945 17.3900 17.3900 k = 0.4650 0.0606 0.6124 ( 996 PWs) bands (ev): -8.4663 -8.4663 5.1482 5.1482 5.5225 5.5225 5.6950 5.6950 11.6516 11.6516 13.0568 13.0568 15.1441 15.1441 16.3722 16.3722 17.3746 17.3746 k = 0.4600 0.0693 0.6124 ( 996 PWs) bands (ev): -8.4669 -8.4669 5.1483 5.1483 5.5173 5.5173 5.7045 5.7045 11.5674 11.5674 13.1636 13.1636 15.1596 15.1596 16.3462 16.3462 17.3573 17.3573 k = 0.4550 0.0779 0.6124 ( 996 PWs) bands (ev): -8.4675 -8.4675 5.1481 5.1481 5.5123 5.5123 5.7144 5.7144 11.4865 11.4865 13.2703 13.2703 15.1770 15.1770 16.3165 16.3165 17.3382 17.3382 k = 0.4500 0.0866 0.6124 ( 996 PWs) bands (ev): -8.4681 -8.4681 5.1477 5.1477 5.5075 5.5075 5.7246 5.7246 11.4090 11.4090 13.3767 13.3767 15.1961 15.1961 16.2832 16.2832 17.3175 17.3175 k = 0.4450 0.0953 0.6124 ( 997 PWs) bands (ev): -8.4687 -8.4687 5.1470 5.1470 5.5031 5.5031 5.7350 5.7350 11.3353 11.3353 13.4826 13.4826 15.2168 15.2168 16.2463 16.2463 17.2953 17.2953 k = 0.4400 0.1039 0.6124 ( 995 PWs) bands (ev): -8.4694 -8.4694 5.1461 5.1461 5.4990 5.4990 5.7456 5.7456 11.2653 11.2653 13.5876 13.5876 15.2388 15.2388 16.2060 16.2060 17.2721 17.2721 k = 0.4350 0.1126 0.6124 ( 993 PWs) bands (ev): -8.4700 -8.4700 5.1449 5.1449 5.4951 5.4951 5.7561 5.7561 11.1995 11.1995 13.6915 13.6915 15.2617 15.2617 16.1625 16.1625 17.2480 17.2480 k = 0.4300 0.1212 0.6124 ( 995 PWs) bands (ev): -8.4706 -8.4706 5.1434 5.1434 5.4916 5.4916 5.7665 5.7665 11.1379 11.1379 13.7938 13.7938 15.2853 15.2853 16.1160 16.1160 17.2234 17.2234 k = 0.4250 0.1299 0.6124 ( 995 PWs) bands (ev): -8.4712 -8.4712 5.1419 5.1419 5.4884 5.4884 5.7768 5.7768 11.0808 11.0808 13.8941 13.8941 15.3092 15.3092 16.0670 16.0670 17.1987 17.1987 k = 0.4200 0.1386 0.6124 ( 999 PWs) bands (ev): -8.4718 -8.4718 5.1402 5.1402 5.4855 5.4855 5.7866 5.7866 11.0284 11.0284 13.9918 13.9918 15.3328 15.3328 16.0160 16.0160 17.1742 17.1742 k = 0.4150 0.1472 0.6124 ( 999 PWs) bands (ev): -8.4723 -8.4723 5.1384 5.1384 5.4830 5.4830 5.7960 5.7960 10.9809 10.9809 14.0863 14.0863 15.3557 15.3557 15.9636 15.9636 17.1504 17.1504 k = 0.4100 0.1559 0.6124 ( 999 PWs) bands (ev): -8.4728 -8.4728 5.1367 5.1367 5.4807 5.4807 5.8046 5.8046 10.9385 10.9385 14.1766 14.1766 15.3774 15.3774 15.9107 15.9107 17.1278 17.1278 k = 0.4050 0.1645 0.6124 ( 999 PWs) bands (ev): -8.4732 -8.4732 5.1351 5.1351 5.4787 5.4787 5.8125 5.8125 10.9013 10.9013 14.2615 14.2615 15.3973 15.3973 15.8586 15.8586 17.1068 17.1068 k = 0.4000 0.1732 0.6124 ( 998 PWs) bands (ev): -8.4736 -8.4736 5.1336 5.1336 5.4770 5.4770 5.8195 5.8195 10.8696 10.8696 14.3397 14.3397 15.4149 15.4149 15.8087 15.8087 17.0880 17.0880 k = 0.3950 0.1819 0.6124 ( 998 PWs) bands (ev): -8.4739 -8.4739 5.1322 5.1322 5.4757 5.4757 5.8253 5.8253 10.8434 10.8434 14.4091 14.4091 15.4294 15.4294 15.7630 15.7630 17.0717 17.0717 k = 0.3900 0.1905 0.6124 ( 997 PWs) bands (ev): -8.4742 -8.4742 5.1312 5.1312 5.4746 5.4746 5.8300 5.8300 10.8229 10.8229 14.4675 14.4675 15.4406 15.4406 15.7238 15.7238 17.0586 17.0586 k = 0.3850 0.1992 0.6124 ( 999 PWs) bands (ev): -8.4744 -8.4744 5.1304 5.1304 5.4739 5.4739 5.8334 5.8334 10.8082 10.8082 14.5122 14.5122 15.4482 15.4482 15.6935 15.6935 17.0489 17.0489 k = 0.3800 0.2078 0.6124 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1299 5.1299 5.4734 5.4734 5.8355 5.8355 10.7993 10.7993 14.5404 14.5404 15.4524 15.4524 15.6745 15.6745 17.0430 17.0430 k = 0.3750 0.2165 0.6124 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.3750 0.2165 0.6124 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.3699 0.2135 0.6040 ( 999 PWs) bands (ev): -8.4612 -8.4612 5.0570 5.0570 5.4753 5.4753 5.7887 5.7887 10.9323 10.9323 14.4568 14.4568 15.4642 15.4642 15.6177 15.6177 17.1366 17.1366 k = 0.3647 0.2106 0.5956 ( 993 PWs) bands (ev): -8.4481 -8.4481 4.9858 4.9858 5.4781 5.4781 5.7423 5.7423 11.0699 11.0699 14.3646 14.3646 15.4570 15.4570 15.5802 15.5802 17.2307 17.2307 k = 0.3596 0.2076 0.5872 ( 993 PWs) bands (ev): -8.4352 -8.4352 4.9165 4.9165 5.4816 5.4816 5.6970 5.6970 11.2091 11.2091 14.2734 14.2734 15.4230 15.4230 15.5643 15.5643 17.3229 17.3229 k = 0.3545 0.2046 0.5788 ( 989 PWs) bands (ev): -8.4225 -8.4225 4.8493 4.8493 5.4855 5.4855 5.6532 5.6532 11.3495 11.3495 14.1833 14.1833 15.3701 15.3701 15.5622 15.5622 17.4126 17.4126 k = 0.3493 0.2017 0.5704 ( 985 PWs) bands (ev): -8.4103 -8.4103 4.7844 4.7844 5.4898 5.4898 5.6111 5.6111 11.4908 11.4908 14.0945 14.0945 15.3085 15.3085 15.5634 15.5634 17.4993 17.4993 k = 0.3442 0.1987 0.5620 ( 981 PWs) bands (ev): -8.3984 -8.3984 4.7220 4.7220 5.4936 5.4936 5.5718 5.5718 11.6327 11.6327 14.0069 14.0069 15.2427 15.2427 15.5636 15.5636 17.5827 17.5827 k = 0.3390 0.1957 0.5537 ( 981 PWs) bands (ev): -8.3871 -8.3871 4.6622 4.6622 5.4935 5.4935 5.5388 5.5388 11.7749 11.7749 13.9206 13.9206 15.1743 15.1743 15.5613 15.5613 17.6623 17.6623 k = 0.3339 0.1928 0.5453 ( 981 PWs) bands (ev): -8.3763 -8.3763 4.6053 4.6053 5.4770 5.4770 5.5249 5.5249 11.9170 11.9170 13.8356 13.8356 15.1040 15.1040 15.5558 15.5558 17.7375 17.7375 k = 0.3288 0.1898 0.5369 ( 981 PWs) bands (ev): -8.3662 -8.3662 4.5512 4.5512 5.4466 5.4466 5.5276 5.5276 12.0585 12.0585 13.7521 13.7521 15.0323 15.0323 15.5470 15.5470 17.8081 17.8081 k = 0.3236 0.1868 0.5285 ( 983 PWs) bands (ev): -8.3568 -8.3568 4.5002 4.5002 5.4143 5.4143 5.5350 5.5350 12.1991 12.1991 13.6699 13.6699 14.9592 14.9592 15.5348 15.5348 17.8735 17.8735 k = 0.3185 0.1839 0.5201 ( 983 PWs) bands (ev): -8.3481 -8.3481 4.4524 4.4524 5.3830 5.3830 5.5443 5.5443 12.3383 12.3383 13.5892 13.5892 14.8851 14.8851 15.5192 15.5192 17.9334 17.9334 k = 0.3134 0.1809 0.5117 ( 991 PWs) bands (ev): -8.3403 -8.3403 4.4079 4.4079 5.3536 5.3536 5.5550 5.5550 12.4755 12.4755 13.5099 13.5099 14.8100 14.8100 15.5002 15.5002 17.9874 17.9874 k = 0.3082 0.1780 0.5033 ( 991 PWs) bands (ev): -8.3333 -8.3333 4.3669 4.3669 5.3262 5.3262 5.5669 5.5669 12.6103 12.6103 13.4322 13.4322 14.7342 14.7342 15.4781 15.4781 18.0352 18.0352 k = 0.3031 0.1750 0.4949 ( 991 PWs) bands (ev): -8.3273 -8.3273 4.3294 4.3294 5.3011 5.3011 5.5798 5.5798 12.7420 12.7420 13.3560 13.3560 14.6577 14.6577 15.4530 15.4530 18.0765 18.0765 k = 0.2979 0.1720 0.4865 ( 995 PWs) bands (ev): -8.3223 -8.3223 4.2956 4.2956 5.2783 5.2783 5.5938 5.5938 12.8700 12.8700 13.2816 13.2816 14.5806 14.5806 15.4250 15.4250 18.1111 18.1111 k = 0.2928 0.1691 0.4782 ( 999 PWs) bands (ev): -8.3182 -8.3182 4.2654 4.2654 5.2579 5.2579 5.6090 5.6090 12.9929 12.9929 13.2097 13.2097 14.5031 14.5031 15.3944 15.3944 18.1386 18.1386 k = 0.2877 0.1661 0.4698 ( 999 PWs) bands (ev): -8.3153 -8.3153 4.2391 4.2391 5.2400 5.2400 5.6252 5.6252 13.0982 13.0982 13.1521 13.1521 14.4252 14.4252 15.3614 15.3614 18.1590 18.1590 k = 0.2825 0.1631 0.4614 ( 999 PWs) bands (ev): -8.3134 -8.3134 4.2167 4.2167 5.2247 5.2247 5.6425 5.6425 13.0607 13.0607 13.2335 13.2335 14.3471 14.3471 15.3262 15.3262 18.1720 18.1720 k = 0.2774 0.1602 0.4530 ( 999 PWs) bands (ev): -8.3127 -8.3127 4.1983 4.1983 5.2120 5.2120 5.6610 5.6610 12.9939 12.9939 13.3399 13.3399 14.2688 14.2688 15.2891 15.2891 18.1776 18.1776 k = 0.2723 0.1572 0.4446 ( 991 PWs) bands (ev): -8.3131 -8.3131 4.1838 4.1838 5.2020 5.2020 5.6806 5.6806 12.9273 12.9273 13.4408 13.4408 14.1905 14.1905 15.2502 15.2502 18.1758 18.1758 k = 0.2671 0.1542 0.4362 ( 995 PWs) bands (ev): -8.3148 -8.3148 4.1734 4.1734 5.1946 5.1946 5.7013 5.7013 12.8619 12.8619 13.5348 13.5348 14.1122 14.1122 15.2098 15.2098 18.1664 18.1664 k = 0.2620 0.1513 0.4278 ( 995 PWs) bands (ev): -8.3176 -8.3176 4.1671 4.1671 5.1900 5.1900 5.7232 5.7232 12.7981 12.7981 13.6211 13.6211 14.0340 14.0340 15.1682 15.1682 18.1496 18.1496 k = 0.2568 0.1483 0.4194 ( 999 PWs) bands (ev): -8.3216 -8.3216 4.1650 4.1650 5.1881 5.1881 5.7462 5.7462 12.7358 12.7358 13.6988 13.6988 13.9560 13.9560 15.1254 15.1254 18.1253 18.1253 k = 0.2517 0.1453 0.4110 ( 999 PWs) bands (ev): -8.3269 -8.3269 4.1670 4.1670 5.1890 5.1890 5.7703 5.7703 12.6750 12.6750 13.7675 13.7675 13.8786 13.8786 15.0817 15.0817 18.0936 18.0936 k = 0.2466 0.1424 0.4027 ( 991 PWs) bands (ev): -8.3333 -8.3333 4.1732 4.1732 5.1927 5.1927 5.7955 5.7955 12.6159 12.6159 13.7988 13.7988 13.8293 13.8293 15.0372 15.0372 18.0548 18.0548 k = 0.2414 0.1394 0.3943 ( 991 PWs) bands (ev): -8.3409 -8.3409 4.1836 4.1836 5.1991 5.1991 5.8219 5.8219 12.5585 12.5585 13.7234 13.7234 13.8775 13.8775 14.9918 14.9918 18.0087 18.0087 k = 0.2363 0.1364 0.3859 ( 991 PWs) bands (ev): -8.3498 -8.3498 4.1981 4.1981 5.2084 5.2084 5.8494 5.8494 12.5026 12.5026 13.6472 13.6472 13.9172 13.9172 14.9456 14.9456 17.9556 17.9556 k = 0.2312 0.1335 0.3775 ( 991 PWs) bands (ev): -8.3598 -8.3598 4.2169 4.2169 5.2205 5.2205 5.8779 5.8779 12.4484 12.4484 13.5715 13.5715 13.9469 13.9469 14.8983 14.8983 17.8953 17.8953 k = 0.2260 0.1305 0.3691 ( 991 PWs) bands (ev): -8.3709 -8.3709 4.2397 4.2397 5.2354 5.2354 5.9075 5.9075 12.3959 12.3959 13.4964 13.4964 13.9669 13.9669 14.8496 14.8496 17.8273 17.8273 k = 0.2209 0.1275 0.3607 ( 991 PWs) bands (ev): -8.3831 -8.3831 4.2667 4.2667 5.2530 5.2530 5.9381 5.9381 12.3451 12.3451 13.4220 13.4220 13.9774 13.9774 14.7991 14.7991 17.7487 17.7487 k = 0.2158 0.1246 0.3523 ( 991 PWs) bands (ev): -8.3965 -8.3965 4.2978 4.2978 5.2734 5.2734 5.9697 5.9697 12.2961 12.2961 13.3485 13.3485 13.9789 13.9789 14.7463 14.7463 17.6435 17.6435 k = 0.2106 0.1216 0.3439 ( 995 PWs) bands (ev): -8.4108 -8.4108 4.3329 4.3329 5.2966 5.2966 6.0022 6.0022 12.2487 12.2487 13.2759 13.2759 13.9721 13.9721 14.6906 14.6906 17.4872 17.4872 k = 0.2055 0.1186 0.3355 ( 995 PWs) bands (ev): -8.4261 -8.4261 4.3720 4.3720 5.3225 5.3225 6.0357 6.0357 12.2031 12.2031 13.2042 13.2042 13.9577 13.9577 14.6314 14.6314 17.3131 17.3131 k = 0.2003 0.1157 0.3272 ( 999 PWs) bands (ev): -8.4424 -8.4424 4.4150 4.4150 5.3511 5.3511 6.0700 6.0700 12.1592 12.1592 13.1335 13.1335 13.9366 13.9366 14.5680 14.5680 17.1392 17.1392 k = 0.1952 0.1127 0.3188 ( 999 PWs) bands (ev): -8.4595 -8.4595 4.4619 4.4619 5.3823 5.3823 6.1051 6.1051 12.1171 12.1171 13.0639 13.0639 13.9096 13.9096 14.5000 14.5000 16.9688 16.9688 k = 0.1901 0.1097 0.3104 ( 985 PWs) bands (ev): -8.4774 -8.4774 4.5125 4.5125 5.4161 5.4161 6.1409 6.1409 12.0768 12.0768 12.9954 12.9954 13.8776 13.8776 14.4272 14.4272 16.8029 16.8029 k = 0.1849 0.1068 0.3020 ( 985 PWs) bands (ev): -8.4961 -8.4961 4.5668 4.5668 5.4525 5.4525 6.1774 6.1774 12.0383 12.0383 12.9282 12.9282 13.8411 13.8411 14.3491 14.3491 16.6416 16.6416 k = 0.1798 0.1038 0.2936 ( 985 PWs) bands (ev): -8.5155 -8.5155 4.6247 4.6247 5.4913 5.4913 6.2145 6.2145 12.0015 12.0015 12.8621 12.8621 13.8009 13.8009 14.2660 14.2660 16.4851 16.4851 k = 0.1747 0.1008 0.2852 ( 985 PWs) bands (ev): -8.5355 -8.5355 4.6860 4.6860 5.5326 5.5326 6.2521 6.2521 11.9666 11.9666 12.7974 12.7974 13.7576 13.7576 14.1779 14.1779 16.3332 16.3332 k = 0.1695 0.0979 0.2768 ( 987 PWs) bands (ev): -8.5560 -8.5560 4.7507 4.7507 5.5762 5.5762 6.2902 6.2902 11.9335 11.9335 12.7341 12.7341 13.7114 13.7114 14.0852 14.0852 16.1859 16.1859 k = 0.1644 0.0949 0.2684 ( 991 PWs) bands (ev): -8.5770 -8.5770 4.8187 4.8187 5.6221 5.6221 6.3286 6.3286 11.9022 11.9022 12.6721 12.6721 13.6630 13.6630 13.9884 13.9884 16.0428 16.0428 k = 0.1592 0.0919 0.2600 ( 989 PWs) bands (ev): -8.5984 -8.5984 4.8897 4.8897 5.6702 5.6702 6.3673 6.3673 11.8728 11.8728 12.6116 12.6116 13.6124 13.6124 13.8880 13.8880 15.9038 15.9038 k = 0.1541 0.0890 0.2517 ( 989 PWs) bands (ev): -8.6202 -8.6202 4.9638 4.9638 5.7203 5.7203 6.4062 6.4062 11.8451 11.8451 12.5526 12.5526 13.5599 13.5599 13.7848 13.7848 15.7686 15.7686 k = 0.1490 0.0860 0.2433 ( 985 PWs) bands (ev): -8.6421 -8.6421 5.0406 5.0406 5.7724 5.7724 6.4452 6.4452 11.8193 11.8193 12.4951 12.4951 13.5055 13.5055 13.6797 13.6797 15.6369 15.6369 k = 0.1438 0.0830 0.2349 ( 985 PWs) bands (ev): -8.6642 -8.6642 5.1201 5.1201 5.8264 5.8264 6.4842 6.4842 11.7953 11.7953 12.4393 12.4393 13.4488 13.4488 13.5736 13.5736 15.5087 15.5088 k = 0.1387 0.0801 0.2265 ( 985 PWs) bands (ev): -8.6864 -8.6864 5.2021 5.2021 5.8820 5.8820 6.5230 6.5230 11.7731 11.7731 12.3850 12.3850 13.3885 13.3885 13.4688 13.4688 15.3838 15.3838 k = 0.1336 0.0771 0.2181 ( 985 PWs) bands (ev): -8.7086 -8.7086 5.2864 5.2864 5.9392 5.9392 6.5616 6.5616 11.7527 11.7527 12.3324 12.3324 13.3188 13.3188 13.3718 13.3718 15.2622 15.2622 k = 0.1284 0.0741 0.2097 ( 985 PWs) bands (ev): -8.7308 -8.7308 5.3727 5.3727 5.9979 5.9979 6.5999 6.5999 11.7340 11.7340 12.2815 12.2815 13.2285 13.2285 13.2942 13.2942 15.1438 15.1438 k = 0.1233 0.0712 0.2013 ( 985 PWs) bands (ev): -8.7527 -8.7527 5.4610 5.4610 6.0578 6.0578 6.6378 6.6378 11.7170 11.7170 12.2324 12.2324 13.1263 13.1263 13.2281 13.2281 15.0287 15.0287 k = 0.1182 0.0682 0.1929 ( 985 PWs) bands (ev): -8.7745 -8.7745 5.5509 5.5509 6.1187 6.1187 6.6751 6.6751 11.7017 11.7017 12.1850 12.1850 13.0221 13.0221 13.1640 13.1640 14.9171 14.9171 k = 0.1130 0.0652 0.1846 ( 989 PWs) bands (ev): -8.7959 -8.7959 5.6422 5.6422 6.1805 6.1805 6.7118 6.7118 11.6880 11.6880 12.1394 12.1394 12.9187 12.9187 13.0995 13.0995 14.8092 14.8092 k = 0.1079 0.0623 0.1762 ( 985 PWs) bands (ev): -8.8170 -8.8170 5.7347 5.7347 6.2430 6.2430 6.7477 6.7477 11.6759 11.6759 12.0956 12.0956 12.8171 12.8171 13.0339 13.0339 14.7052 14.7052 k = 0.1027 0.0593 0.1678 ( 975 PWs) bands (ev): -8.8376 -8.8376 5.8280 5.8280 6.3059 6.3059 6.7827 6.7827 11.6653 11.6653 12.0537 12.0537 12.7180 12.7180 12.9670 12.9670 14.6053 14.6054 k = 0.0976 0.0564 0.1594 ( 975 PWs) bands (ev): -8.8577 -8.8577 5.9219 5.9219 6.3690 6.3690 6.8168 6.8168 11.6561 11.6561 12.0137 12.0137 12.6219 12.6219 12.8985 12.8985 14.5100 14.5100 k = 0.0925 0.0534 0.1510 ( 975 PWs) bands (ev): -8.8772 -8.8772 6.0160 6.0160 6.4320 6.4320 6.8498 6.8498 11.6483 11.6483 11.9756 11.9756 12.5291 12.5291 12.8287 12.8287 14.4193 14.4193 k = 0.0873 0.0504 0.1426 ( 973 PWs) bands (ev): -8.8960 -8.8960 6.1098 6.1098 6.4947 6.4947 6.8816 6.8816 11.6417 11.6417 11.9394 11.9394 12.4399 12.4399 12.7575 12.7575 14.3337 14.3337 k = 0.0822 0.0475 0.1342 ( 973 PWs) bands (ev): -8.9142 -8.9142 6.2032 6.2032 6.5566 6.5566 6.9122 6.9122 11.6363 11.6363 11.9052 11.9052 12.3546 12.3546 12.6851 12.6851 14.2532 14.2532 k = 0.0771 0.0445 0.1258 ( 969 PWs) bands (ev): -8.9315 -8.9315 6.2955 6.2955 6.6176 6.6176 6.9414 6.9414 11.6320 11.6320 11.8729 11.8729 12.2734 12.2734 12.6118 12.6118 14.1781 14.1781 k = 0.0719 0.0415 0.1174 ( 969 PWs) bands (ev): -8.9480 -8.9480 6.3862 6.3862 6.6772 6.6772 6.9692 6.9692 11.6286 11.6286 11.8427 11.8427 12.1966 12.1966 12.5381 12.5381 14.1085 14.1085 k = 0.0668 0.0386 0.1091 ( 969 PWs) bands (ev): -8.9636 -8.9636 6.4750 6.4750 6.7352 6.7352 6.9955 6.9955 11.6260 11.6260 11.8144 11.8144 12.1243 12.1243 12.4645 12.4645 14.0443 14.0443 k = 0.0616 0.0356 0.1007 ( 965 PWs) bands (ev): -8.9783 -8.9783 6.5611 6.5611 6.7911 6.7911 7.0203 7.0203 11.6241 11.6241 11.7882 11.7882 12.0567 12.0567 12.3915 12.3915 13.9857 13.9857 k = 0.0565 0.0326 0.0923 ( 965 PWs) bands (ev): -8.9920 -8.9920 6.6440 6.6440 6.8446 6.8446 7.0434 7.0434 11.6227 11.6227 11.7640 11.7640 11.9940 11.9940 12.3200 12.3200 13.9325 13.9325 k = 0.0514 0.0297 0.0839 ( 957 PWs) bands (ev): -9.0046 -9.0046 6.7230 6.7230 6.8953 6.8953 7.0650 7.0650 11.6217 11.6217 11.7418 11.7418 11.9362 11.9362 12.2506 12.2506 13.8845 13.8845 k = 0.0462 0.0267 0.0755 ( 957 PWs) bands (ev): -9.0162 -9.0162 6.7972 6.7972 6.9429 6.9429 7.0849 7.0849 11.6209 11.6209 11.7215 11.7215 11.8838 11.8838 12.1844 12.1844 13.8418 13.8418 k = 0.0411 0.0237 0.0671 ( 955 PWs) bands (ev): -9.0266 -9.0266 6.8658 6.8658 6.9870 6.9870 7.1032 7.1032 11.6201 11.6201 11.7031 11.7031 11.8368 11.8368 12.1221 12.1221 13.8041 13.8041 k = 0.0360 0.0208 0.0587 ( 955 PWs) bands (ev): -9.0359 -9.0359 6.9278 6.9278 7.0275 7.0275 7.1199 7.1199 11.6192 11.6192 11.6863 11.6863 11.7958 11.7958 12.0648 12.0648 13.7712 13.7712 k = 0.0308 0.0178 0.0503 ( 959 PWs) bands (ev): -9.0441 -9.0441 6.9821 6.9821 7.0642 7.0642 7.1350 7.1350 11.6181 11.6181 11.6708 11.6708 11.7611 11.7611 12.0132 12.0132 13.7431 13.7431 k = 0.0257 0.0148 0.0419 ( 959 PWs) bands (ev): -9.0510 -9.0510 7.0275 7.0275 7.0972 7.0972 7.1487 7.1487 11.6166 11.6166 11.6562 11.6562 11.7334 11.7334 11.9682 11.9682 13.7196 13.7196 k = 0.0205 0.0119 0.0336 ( 959 PWs) bands (ev): -9.0567 -9.0567 7.0630 7.0630 7.1264 7.1264 7.1610 7.1610 11.6149 11.6149 11.6422 11.6422 11.7129 11.7129 11.9305 11.9305 13.7005 13.7005 k = 0.0154 0.0089 0.0252 ( 961 PWs) bands (ev): -9.0611 -9.0611 7.0884 7.0884 7.1514 7.1514 7.1715 7.1715 11.6130 11.6130 11.6294 11.6294 11.6991 11.6991 11.9006 11.9006 13.6857 13.6857 k = 0.0103 0.0059 0.0168 ( 965 PWs) bands (ev): -9.0643 -9.0643 7.1050 7.1050 7.1706 7.1706 7.1797 7.1797 11.6114 11.6114 11.6190 11.6190 11.6906 11.6906 11.8790 11.8790 13.6761 13.6848 k = 0.0051 0.0030 0.0084 ( 965 PWs) bands (ev): -9.0662 -9.0662 7.1142 7.1142 7.1828 7.1828 7.1851 7.1851 11.6103 11.6103 11.6122 11.6122 11.6861 11.6861 11.8659 11.8659 13.6692 13.6697 k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -9.0669 -9.0669 7.1172 7.1172 7.1869 7.1869 7.1869 7.1869 11.6099 11.6099 11.6099 11.6099 11.6847 11.6847 11.8615 11.8615 13.6669 13.6669 k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -9.0669 -9.0669 7.1172 7.1172 7.1869 7.1869 7.1869 7.1869 11.6099 11.6099 11.6099 11.6099 11.6847 11.6847 11.8615 11.8615 13.6669 13.6669 k = 0.0085 0.0049 0.0035 ( 965 PWs) bands (ev): -9.0662 -9.0662 7.1142 7.1142 7.1831 7.1831 7.1845 7.1845 11.6109 11.6109 11.6117 11.6117 11.6861 11.6861 11.8660 11.8660 13.6704 13.6704 k = 0.0169 0.0098 0.0069 ( 962 PWs) bands (ev): -9.0642 -9.0642 7.1051 7.1051 7.1721 7.1721 7.1774 7.1774 11.6137 11.6137 11.6172 11.6172 11.6903 11.6903 11.8794 11.8794 13.6806 13.6807 k = 0.0254 0.0147 0.0104 ( 962 PWs) bands (ev): -9.0610 -9.0610 7.0895 7.0895 7.1544 7.1544 7.1655 7.1655 11.6182 11.6182 11.6264 11.6264 11.6976 11.6976 11.9017 11.9017 13.6976 13.6978 k = 0.0339 0.0196 0.0138 ( 956 PWs) bands (ev): -9.0564 -9.0564 7.0666 7.0666 7.1313 7.1313 7.1491 7.1491 11.6241 11.6241 11.6392 11.6392 11.7079 11.7079 11.9327 11.9327 13.7212 13.7218 k = 0.0424 0.0245 0.0173 ( 956 PWs) bands (ev): -9.0506 -9.0506 7.0354 7.0354 7.1041 7.1041 7.1283 7.1283 11.6310 11.6310 11.6556 11.6556 11.7216 11.7216 11.9723 11.9724 13.7516 13.7519 k = 0.0508 0.0294 0.0208 ( 956 PWs) bands (ev): -9.0435 -9.0435 6.9955 6.9955 7.0741 7.0741 7.1032 7.1032 11.6386 11.6386 11.6755 11.6755 11.7388 11.7388 12.0201 12.0201 13.7879 13.7880 k = 0.0593 0.0342 0.0242 ( 956 PWs) bands (ev): -9.0352 -9.0352 6.9470 6.9470 7.0416 7.0416 7.0740 7.0740 11.6467 11.6467 11.6989 11.6989 11.7596 11.7596 12.0757 12.0757 13.8306 13.8320 k = 0.0678 0.0391 0.0277 ( 956 PWs) bands (ev): -9.0256 -9.0256 6.8908 6.8908 7.0067 7.0067 7.0410 7.0410 11.6555 11.6555 11.7257 11.7257 11.7841 11.7841 12.1385 12.1385 13.8796 13.8807 k = 0.0763 0.0440 0.0311 ( 959 PWs) bands (ev): -9.0149 -9.0149 6.8278 6.8278 6.9691 6.9691 7.0045 7.0045 11.6649 11.6649 11.7558 11.7558 11.8122 11.8122 12.2081 12.2081 13.9341 13.9356 k = 0.0847 0.0489 0.0346 ( 965 PWs) bands (ev): -9.0030 -9.0030 6.7588 6.7588 6.9289 6.9289 6.9646 6.9646 11.6750 11.6750 11.7892 11.7892 11.8438 11.8438 12.2838 12.2838 13.9936 13.9936 k = 0.0932 0.0538 0.0381 ( 965 PWs) bands (ev): -8.9899 -8.9899 6.6847 6.6847 6.8861 6.8861 6.9218 6.9218 11.6861 11.6861 11.8257 11.8257 11.8789 11.8789 12.3652 12.3652 14.0596 14.0617 k = 0.1017 0.0587 0.0415 ( 968 PWs) bands (ev): -8.9757 -8.9757 6.6061 6.6061 6.8408 6.8408 6.8761 6.8761 11.6981 11.6981 11.8654 11.8654 11.9172 11.9172 12.4517 12.4517 14.1294 14.1321 k = 0.1102 0.0636 0.0450 ( 968 PWs) bands (ev): -8.9604 -8.9604 6.5235 6.5235 6.7933 6.7933 6.8280 6.8280 11.7113 11.7113 11.9081 11.9081 11.9587 11.9587 12.5428 12.5429 14.2039 14.2081 k = 0.1186 0.0685 0.0484 ( 968 PWs) bands (ev): -8.9441 -8.9441 6.4375 6.4375 6.7437 6.7437 6.7777 6.7777 11.7258 11.7258 11.9537 11.9537 12.0034 12.0034 12.6382 12.6382 14.2830 14.2891 k = 0.1271 0.0734 0.0519 ( 974 PWs) bands (ev): -8.9268 -8.9268 6.3486 6.3486 6.6923 6.6923 6.7255 6.7255 11.7418 11.7418 12.0022 12.0022 12.0509 12.0509 12.7372 12.7372 14.3661 14.3700 k = 0.1356 0.0783 0.0554 ( 974 PWs) bands (ev): -8.9085 -8.9085 6.2573 6.2573 6.6394 6.6394 6.6717 6.6717 11.7592 11.7592 12.0534 12.0534 12.1014 12.1014 12.8395 12.8395 14.4530 14.4530 k = 0.1441 0.0832 0.0588 ( 980 PWs) bands (ev): -8.8894 -8.8894 6.1640 6.1640 6.5851 6.5851 6.6164 6.6164 11.7782 11.7782 12.1074 12.1074 12.1547 12.1547 12.9448 12.9448 14.5436 14.5437 k = 0.1525 0.0881 0.0623 ( 980 PWs) bands (ev): -8.8694 -8.8694 6.0691 6.0691 6.5297 6.5297 6.5600 6.5600 11.7990 11.7990 12.1639 12.1639 12.2106 12.2106 13.0526 13.0526 14.6374 14.6374 k = 0.1610 0.0930 0.0657 ( 980 PWs) bands (ev): -8.8485 -8.8485 5.9729 5.9729 6.4734 6.4734 6.5027 6.5027 11.8215 11.8215 12.2229 12.2229 12.2691 12.2691 13.1626 13.1626 14.7342 14.7342 k = 0.1695 0.0979 0.0692 ( 980 PWs) bands (ev): -8.8270 -8.8270 5.8757 5.8757 6.4164 6.4164 6.4446 6.4446 11.8459 11.8459 12.2842 12.2842 12.3301 12.3301 13.2745 13.2745 14.8336 14.8336 k = 0.1780 0.1027 0.0727 ( 983 PWs) bands (ev): -8.8047 -8.8047 5.7780 5.7780 6.3589 6.3589 6.3861 6.3861 11.8721 11.8721 12.3479 12.3479 12.3934 12.3934 13.3880 13.3880 14.9356 14.9357 k = 0.1864 0.1076 0.0761 ( 989 PWs) bands (ev): -8.7818 -8.7818 5.6799 5.6799 6.3012 6.3012 6.3274 6.3274 11.9004 11.9004 12.4137 12.4137 12.4590 12.4590 13.5027 13.5027 15.0396 15.0396 k = 0.1949 0.1125 0.0796 ( 989 PWs) bands (ev): -8.7583 -8.7583 5.5818 5.5818 6.2433 6.2433 6.2685 6.2685 11.9306 11.9306 12.4815 12.4815 12.5268 12.5268 13.6185 13.6185 15.1457 15.1457 k = 0.2034 0.1174 0.0830 ( 989 PWs) bands (ev): -8.7343 -8.7343 5.4838 5.4838 6.1855 6.1855 6.2097 6.2097 11.9628 11.9628 12.5513 12.5513 12.5965 12.5965 13.7350 13.7350 15.2534 15.2534 k = 0.2119 0.1223 0.0865 ( 983 PWs) bands (ev): -8.7098 -8.7098 5.3863 5.3863 6.1279 6.1279 6.1511 6.1511 11.9970 11.9970 12.6229 12.6229 12.6681 12.6681 13.8519 13.8519 15.3626 15.3626 k = 0.2203 0.1272 0.0900 ( 983 PWs) bands (ev): -8.6850 -8.6850 5.2895 5.2895 6.0708 6.0708 6.0930 6.0930 12.0333 12.0333 12.6961 12.6961 12.7414 12.7414 13.9691 13.9691 15.4730 15.4730 k = 0.2288 0.1321 0.0934 ( 983 PWs) bands (ev): -8.6598 -8.6598 5.1935 5.1935 6.0141 6.0141 6.0354 6.0354 12.0716 12.0716 12.7709 12.7709 12.8163 12.8163 14.0862 14.0862 15.5845 15.5845 k = 0.2373 0.1370 0.0969 ( 983 PWs) bands (ev): -8.6344 -8.6344 5.0986 5.0986 5.9581 5.9581 5.9785 5.9785 12.1119 12.1119 12.8469 12.8469 12.8927 12.8927 14.2030 14.2030 15.6967 15.6967 k = 0.2458 0.1419 0.1003 ( 983 PWs) bands (ev): -8.6088 -8.6088 5.0049 5.0049 5.9029 5.9029 5.9224 5.9224 12.1541 12.1541 12.9242 12.9242 12.9703 12.9703 14.3193 14.3193 15.8096 15.8096 k = 0.2542 0.1468 0.1038 ( 983 PWs) bands (ev): -8.5831 -8.5831 4.9127 4.9127 5.8486 5.8486 5.8673 5.8673 12.1982 12.1982 13.0024 13.0024 13.0490 13.0490 14.4347 14.4347 15.9228 15.9228 k = 0.2627 0.1517 0.1073 ( 980 PWs) bands (ev): -8.5573 -8.5573 4.8220 4.8220 5.7953 5.7953 5.8131 5.8131 12.2442 12.2442 13.0815 13.0815 13.1285 13.1285 14.5491 14.5491 16.0362 16.0362 k = 0.2712 0.1566 0.1107 ( 980 PWs) bands (ev): -8.5316 -8.5316 4.7332 4.7332 5.7431 5.7431 5.7602 5.7602 12.2919 12.2919 13.1612 13.1612 13.2088 13.2088 14.6621 14.6621 16.1496 16.1496 k = 0.2797 0.1615 0.1142 ( 980 PWs) bands (ev): -8.5060 -8.5060 4.6462 4.6462 5.6922 5.6922 5.7084 5.7084 12.3413 12.3413 13.2413 13.2413 13.2895 13.2895 14.7736 14.7736 16.2627 16.2627 k = 0.2881 0.1664 0.1176 ( 980 PWs) bands (ev): -8.4806 -8.4806 4.5613 4.5613 5.6425 5.6425 5.6580 5.6580 12.3922 12.3922 13.3216 13.3216 13.3705 13.3705 14.8832 14.8832 16.3755 16.3755 k = 0.2966 0.1712 0.1211 ( 980 PWs) bands (ev): -8.4554 -8.4554 4.4786 4.4786 5.5942 5.5942 5.6090 5.6090 12.4444 12.4444 13.4019 13.4019 13.4516 13.4516 14.9908 14.9908 16.4876 16.4876 k = 0.3051 0.1761 0.1246 ( 980 PWs) bands (ev): -8.4305 -8.4305 4.3982 4.3982 5.5474 5.5474 5.5615 5.5615 12.4980 12.4980 13.4819 13.4819 13.5324 13.5324 15.0960 15.0960 16.5989 16.5989 k = 0.3136 0.1810 0.1280 ( 980 PWs) bands (ev): -8.4061 -8.4061 4.3203 4.3203 5.5021 5.5021 5.5156 5.5156 12.5525 12.5525 13.5613 13.5613 13.6128 13.6128 15.1985 15.1985 16.7092 16.7092 k = 0.3220 0.1859 0.1315 ( 983 PWs) bands (ev): -8.3821 -8.3821 4.2449 4.2449 5.4584 5.4584 5.4713 5.4713 12.6080 12.6080 13.6400 13.6400 13.6925 13.6925 15.2982 15.2982 16.8182 16.8182 k = 0.3305 0.1908 0.1349 ( 996 PWs) bands (ev): -8.3587 -8.3587 4.1723 4.1723 5.4164 5.4164 5.4287 5.4287 12.6641 12.6641 13.7177 13.7177 13.7711 13.7711 15.3948 15.3948 16.9257 16.9257 k = 0.3390 0.1957 0.1384 ( 996 PWs) bands (ev): -8.3358 -8.3358 4.1024 4.1024 5.3761 5.3761 5.3878 5.3878 12.7207 12.7207 13.7940 13.7940 13.8485 13.8485 15.4879 15.4879 17.0314 17.0314 k = 0.3475 0.2006 0.1418 ( 996 PWs) bands (ev): -8.3137 -8.3137 4.0355 4.0355 5.3375 5.3375 5.3488 5.3488 12.7774 12.7774 13.8688 13.8688 13.9244 13.9244 15.5775 15.5775 17.1352 17.1352 k = 0.3559 0.2055 0.1453 ( 996 PWs) bands (ev): -8.2923 -8.2923 3.9716 3.9716 5.3008 5.3008 5.3116 5.3116 12.8340 12.8340 13.9417 13.9417 13.9984 13.9984 15.6631 15.6631 17.2368 17.2368 k = 0.3644 0.2104 0.1488 ( 1002 PWs) bands (ev): -8.2717 -8.2717 3.9108 3.9108 5.2660 5.2660 5.2763 5.2763 12.8903 12.8903 14.0124 14.0124 14.0703 14.0703 15.7447 15.7447 17.3357 17.3357 k = 0.3729 0.2153 0.1522 ( 996 PWs) bands (ev): -8.2520 -8.2520 3.8532 3.8532 5.2331 5.2331 5.2429 5.2429 12.9458 12.9458 14.0807 14.0807 14.1397 14.1397 15.8219 15.8219 17.4319 17.4319 k = 0.3814 0.2202 0.1557 ( 996 PWs) bands (ev): -8.2333 -8.2333 3.7989 3.7989 5.2021 5.2021 5.2116 5.2116 13.0003 13.0003 14.1463 14.1463 14.2064 14.2064 15.8947 15.8947 17.5248 17.5248 k = 0.3898 0.2251 0.1591 ( 996 PWs) bands (ev): -8.2155 -8.2155 3.7480 3.7480 5.1731 5.1731 5.1822 5.1822 13.0534 13.0534 14.2088 14.2088 14.2701 14.2701 15.9627 15.9627 17.6141 17.6141 k = 0.3983 0.2300 0.1626 ( 996 PWs) bands (ev): -8.1989 -8.1989 3.7005 3.7005 5.1462 5.1462 5.1549 5.1549 13.1047 13.1047 14.2681 14.2681 14.3305 14.3305 16.0260 16.0260 17.6995 17.6995 k = 0.4068 0.2349 0.1661 ( 996 PWs) bands (ev): -8.1833 -8.1833 3.6566 3.6566 5.1213 5.1213 5.1297 5.1297 13.1539 13.1539 14.3237 14.3237 14.3872 14.3872 16.0843 16.0843 17.7806 17.7806 k = 0.4153 0.2397 0.1695 ( 996 PWs) bands (ev): -8.1689 -8.1689 3.6163 3.6163 5.0985 5.0985 5.1066 5.1066 13.2006 13.2006 14.3755 14.3755 14.4401 14.4401 16.1376 16.1376 17.8568 17.8568 k = 0.4237 0.2446 0.1730 ( 996 PWs) bands (ev): -8.1558 -8.1558 3.5796 3.5796 5.0777 5.0777 5.0856 5.0856 13.2443 13.2443 14.4233 14.4233 14.4888 14.4888 16.1858 16.1858 17.9277 17.9277 k = 0.4322 0.2495 0.1764 ( 993 PWs) bands (ev): -8.1438 -8.1438 3.5466 3.5466 5.0591 5.0591 5.0667 5.0667 13.2848 13.2848 14.4667 14.4667 14.5331 14.5331 16.2288 16.2288 17.9929 17.9929 k = 0.4407 0.2544 0.1799 ( 987 PWs) bands (ev): -8.1332 -8.1332 3.5174 3.5174 5.0427 5.0427 5.0501 5.0501 13.3215 13.3215 14.5055 14.5055 14.5727 14.5727 16.2667 16.2667 18.0519 18.0519 k = 0.4492 0.2593 0.1834 ( 987 PWs) bands (ev): -8.1240 -8.1240 3.4920 3.4920 5.0284 5.0284 5.0356 5.0356 13.3542 13.3542 14.5396 14.5396 14.6076 14.6076 16.2994 16.2994 18.1042 18.1042 k = 0.4576 0.2642 0.1868 ( 987 PWs) bands (ev): -8.1161 -8.1161 3.4704 3.4704 5.0163 5.0163 5.0233 5.0233 13.3825 13.3825 14.5688 14.5688 14.6374 14.6374 16.3270 16.3271 18.1493 18.1493 k = 0.4661 0.2691 0.1903 ( 987 PWs) bands (ev): -8.1096 -8.1096 3.4527 3.4527 5.0063 5.0063 5.0133 5.0133 13.4061 13.4061 14.5929 14.5929 14.6620 14.6620 16.3496 16.3496 18.1869 18.1869 k = 0.4746 0.2740 0.1937 ( 987 PWs) bands (ev): -8.1045 -8.1045 3.4389 3.4389 4.9986 4.9986 5.0054 5.0054 13.4248 13.4248 14.6117 14.6117 14.6813 14.6813 16.3670 16.3670 18.2165 18.2165 k = 0.4831 0.2789 0.1972 ( 987 PWs) bands (ev): -8.1009 -8.1009 3.4290 3.4290 4.9931 4.9931 4.9998 4.9998 13.4383 13.4383 14.6253 14.6253 14.6952 14.6952 16.3794 16.3794 18.2379 18.2379 k = 0.4915 0.2838 0.2007 ( 978 PWs) bands (ev): -8.0987 -8.0987 3.4231 3.4231 4.9897 4.9897 4.9965 4.9965 13.4464 13.4464 14.6335 14.6335 14.7035 14.7035 16.3869 16.3869 18.2509 18.2509 k = 0.5000 0.2887 0.2041 ( 978 PWs) bands (ev): -8.0979 -8.0979 3.4211 3.4211 4.9886 4.9886 4.9954 4.9954 13.4492 13.4492 14.6362 14.6362 14.7063 14.7063 16.3894 16.3894 18.2552 18.2552 k = 0.5000 0.2887 0.2041 ( 978 PWs) bands (ev): -8.0979 -8.0979 3.4211 3.4211 4.9886 4.9886 4.9954 4.9954 13.4492 13.4492 14.6362 14.6362 14.7063 14.7063 16.3894 16.3894 18.2552 18.2552 k = 0.5030 0.2801 0.2090 ( 983 PWs) bands (ev): -8.0983 -8.0983 3.4227 3.4227 4.9893 4.9893 4.9960 4.9960 13.4486 13.4486 14.6324 14.6324 14.7028 14.7028 16.3945 16.3945 18.2561 18.2561 k = 0.5060 0.2715 0.2138 ( 991 PWs) bands (ev): -8.0995 -8.0995 3.4274 3.4274 4.9914 4.9914 4.9980 4.9980 13.4470 13.4470 14.6188 14.6188 14.6951 14.6951 16.4094 16.4094 18.2580 18.2580 k = 0.5089 0.2629 0.2187 ( 993 PWs) bands (ev): -8.1015 -8.1015 3.4353 3.4353 4.9948 4.9948 5.0013 5.0013 13.4442 13.4442 14.5906 14.5906 14.6892 14.6892 16.4324 16.4324 18.2594 18.2594 k = 0.5119 0.2543 0.2236 ( 993 PWs) bands (ev): -8.1043 -8.1043 3.4463 3.4463 4.9995 4.9995 5.0059 5.0059 13.4401 13.4401 14.5472 14.5472 14.6876 14.6876 16.4613 16.4613 18.2587 18.2587 k = 0.5149 0.2457 0.2284 ( 993 PWs) bands (ev): -8.1078 -8.1078 3.4604 3.4604 5.0056 5.0056 5.0117 5.0117 13.4347 13.4347 14.4918 14.4918 14.6893 14.6893 16.4933 16.4933 18.2552 18.2552 k = 0.5179 0.2371 0.2333 ( 993 PWs) bands (ev): -8.1121 -8.1121 3.4775 3.4775 5.0129 5.0129 5.0189 5.0189 13.4276 13.4276 14.4276 14.4276 14.6933 14.6933 16.5259 16.5259 18.2490 18.2490 k = 0.5208 0.2285 0.2381 ( 993 PWs) bands (ev): -8.1172 -8.1172 3.4976 3.4976 5.0214 5.0214 5.0274 5.0274 13.4186 13.4186 14.3575 14.3575 14.6991 14.6991 16.5563 16.5563 18.2407 18.2407 k = 0.5238 0.2199 0.2430 ( 993 PWs) bands (ev): -8.1229 -8.1229 3.5206 3.5206 5.0311 5.0311 5.0371 5.0371 13.4072 13.4072 14.2836 14.2836 14.7062 14.7062 16.5825 16.5825 18.2304 18.2304 k = 0.5268 0.2114 0.2479 ( 995 PWs) bands (ev): -8.1293 -8.1293 3.5464 3.5464 5.0419 5.0419 5.0481 5.0481 13.3927 13.3927 14.2084 14.2084 14.7148 14.7148 16.6028 16.6028 18.2183 18.2183 k = 0.5298 0.2028 0.2527 ( 996 PWs) bands (ev): -8.1364 -8.1364 3.5750 3.5750 5.0538 5.0538 5.0604 5.0604 13.3742 13.3742 14.1338 14.1338 14.7246 14.7246 16.6159 16.6159 18.2046 18.2046 k = 0.5327 0.1942 0.2576 ( 994 PWs) bands (ev): -8.1441 -8.1441 3.6063 3.6063 5.0665 5.0665 5.0739 5.0739 13.3506 13.3506 14.0621 14.0621 14.7356 14.7356 16.6212 16.6212 18.1893 18.1893 k = 0.5357 0.1856 0.2624 ( 996 PWs) bands (ev): -8.1523 -8.1523 3.6401 3.6401 5.0802 5.0802 5.0886 5.0886 13.3205 13.3205 13.9954 13.9954 14.7480 14.7480 16.6186 16.6186 18.1725 18.1725 k = 0.5387 0.1770 0.2673 ( 996 PWs) bands (ev): -8.1612 -8.1612 3.6763 3.6763 5.0947 5.0947 5.1044 5.1044 13.2825 13.2825 13.9359 13.9359 14.7616 14.7616 16.6082 16.6082 18.1542 18.1542 k = 0.5417 0.1684 0.2722 ( 996 PWs) bands (ev): -8.1705 -8.1705 3.7148 3.7148 5.1100 5.1100 5.1214 5.1214 13.2355 13.2355 13.8852 13.8852 14.7764 14.7764 16.5905 16.5905 18.1344 18.1344 k = 0.5446 0.1598 0.2770 ( 994 PWs) bands (ev): -8.1803 -8.1803 3.7555 3.7555 5.1260 5.1260 5.1394 5.1394 13.1792 13.1792 13.8444 13.8444 14.7926 14.7926 16.5661 16.5661 18.1131 18.1131 k = 0.5476 0.1512 0.2819 ( 994 PWs) bands (ev): -8.1906 -8.1906 3.7983 3.7983 5.1426 5.1426 5.1584 5.1584 13.1138 13.1138 13.8134 13.8134 14.8101 14.8101 16.5358 16.5358 18.0905 18.0905 k = 0.5506 0.1426 0.2867 ( 996 PWs) bands (ev): -8.2012 -8.2012 3.8429 3.8429 5.1598 5.1598 5.1784 5.1784 13.0404 13.0404 13.7916 13.7916 14.8288 14.8288 16.5002 16.5002 18.0664 18.0664 k = 0.5536 0.1340 0.2916 ( 994 PWs) bands (ev): -8.2122 -8.2122 3.8894 3.8894 5.1775 5.1775 5.1992 5.1992 12.9606 12.9606 13.7778 13.7778 14.8490 14.8490 16.4602 16.4602 18.0408 18.0408 k = 0.5565 0.1254 0.2965 ( 992 PWs) bands (ev): -8.2235 -8.2235 3.9374 3.9374 5.1955 5.1955 5.2209 5.2209 12.8758 12.8758 13.7709 13.7709 14.8704 14.8704 16.4165 16.4165 18.0140 18.0140 k = 0.5595 0.1168 0.3013 ( 994 PWs) bands (ev): -8.2350 -8.2350 3.9868 3.9868 5.2139 5.2139 5.2434 5.2434 12.7872 12.7872 13.7698 13.7698 14.8932 14.8932 16.3697 16.3697 17.9857 17.9857 k = 0.5625 0.1083 0.3062 ( 994 PWs) bands (ev): -8.2468 -8.2468 4.0376 4.0376 5.2324 5.2324 5.2666 5.2666 12.6958 12.6958 13.7739 13.7739 14.9174 14.9174 16.3205 16.3205 17.9560 17.9560 k = 0.5655 0.0997 0.3110 ( 994 PWs) bands (ev): -8.2587 -8.2587 4.0894 4.0894 5.2510 5.2510 5.2904 5.2904 12.6025 12.6025 13.7824 13.7824 14.9429 14.9429 16.2695 16.2695 17.9251 17.9251 k = 0.5685 0.0911 0.3159 ( 994 PWs) bands (ev): -8.2708 -8.2708 4.1422 4.1422 5.2697 5.2697 5.3149 5.3149 12.5080 12.5080 13.7949 13.7949 14.9697 14.9697 16.2173 16.2173 17.8927 17.8927 k = 0.5714 0.0825 0.3208 ( 993 PWs) bands (ev): -8.2829 -8.2829 4.1958 4.1958 5.2882 5.2882 5.3400 5.3400 12.4126 12.4126 13.8111 13.8111 14.9978 14.9978 16.1644 16.1644 17.8591 17.8591 k = 0.5744 0.0739 0.3256 ( 997 PWs) bands (ev): -8.2951 -8.2951 4.2500 4.2500 5.3064 5.3064 5.3656 5.3656 12.3168 12.3168 13.8308 13.8308 15.0272 15.0272 16.1113 16.1113 17.8241 17.8241 k = 0.5774 0.0653 0.3305 ( 989 PWs) bands (ev): -8.3073 -8.3073 4.3047 4.3047 5.3243 5.3243 5.3917 5.3917 12.2209 12.2209 13.8537 13.8537 15.0577 15.0577 16.0584 16.0584 17.7879 17.7879 k = 0.5804 0.0567 0.3353 ( 987 PWs) bands (ev): -8.3194 -8.3194 4.3596 4.3596 5.3418 5.3418 5.4181 5.4181 12.1252 12.1252 13.8798 13.8798 15.0895 15.0895 16.0062 16.0062 17.7503 17.7503 k = 0.5833 0.0481 0.3402 ( 987 PWs) bands (ev): -8.3315 -8.3315 4.4147 4.4147 5.3586 5.3586 5.4450 5.4450 12.0298 12.0298 13.9088 13.9088 15.1223 15.1223 15.9550 15.9550 17.7115 17.7115 k = 0.5863 0.0395 0.3451 ( 987 PWs) bands (ev): -8.3434 -8.3434 4.4698 4.4698 5.3748 5.3748 5.4722 5.4722 11.9348 11.9348 13.9406 13.9406 15.1561 15.1561 15.9054 15.9054 17.6714 17.6714 k = 0.5893 0.0309 0.3499 ( 991 PWs) bands (ev): -8.3552 -8.3552 4.5247 4.5247 5.3901 5.3901 5.4996 5.4996 11.8406 11.8406 13.9752 13.9752 15.1907 15.1907 15.8575 15.8575 17.6300 17.6300 k = 0.5923 0.0223 0.3548 ( 991 PWs) bands (ev): -8.3668 -8.3668 4.5794 4.5794 5.4044 5.4044 5.5273 5.5273 11.7471 11.7471 14.0125 14.0125 15.2261 15.2261 15.8117 15.8117 17.5874 17.5874 k = 0.5952 0.0137 0.3596 ( 989 PWs) bands (ev): -8.3782 -8.3782 4.6336 4.6336 5.4177 5.4177 5.5552 5.5552 11.6544 11.6544 14.0522 14.0522 15.2621 15.2621 15.7684 15.7684 17.5436 17.5436 k = 0.5982 0.0052 0.3645 ( 989 PWs) bands (ev): -8.3893 -8.3893 4.6874 4.6874 5.4297 5.4297 5.5832 5.5832 11.5628 11.5628 14.0944 14.0944 15.2983 15.2983 15.7279 15.7279 17.4985 17.4985 k = 0.6012-0.0034 0.3694 ( 991 PWs) bands (ev): -8.4002 -8.4002 4.7405 4.7405 5.4405 5.4405 5.6114 5.6114 11.4722 11.4722 14.1388 14.1388 15.3346 15.3346 15.6906 15.6906 17.4523 17.4523 k = 0.6042-0.0120 0.3742 ( 995 PWs) bands (ev): -8.4107 -8.4107 4.7929 4.7929 5.4499 5.4499 5.6396 5.6396 11.3828 11.3828 14.1853 14.1853 15.3703 15.3703 15.6570 15.6570 17.4048 17.4048 k = 0.6071-0.0206 0.3791 ( 997 PWs) bands (ev): -8.4210 -8.4210 4.8445 4.8445 5.4577 5.4577 5.6678 5.6678 11.2947 11.2947 14.2336 14.2336 15.4045 15.4045 15.6280 15.6280 17.3562 17.3562 k = 0.6101-0.0292 0.3839 ( 993 PWs) bands (ev): -8.4308 -8.4308 4.8951 4.8951 5.4640 5.4640 5.6960 5.6960 11.2079 11.2079 14.2837 14.2837 15.4355 15.4355 15.6052 15.6052 17.3064 17.3064 k = 0.6131-0.0378 0.3888 ( 993 PWs) bands (ev): -8.4403 -8.4403 4.9447 4.9447 5.4688 5.4688 5.7242 5.7242 11.1225 11.1225 14.3352 14.3352 15.4596 15.4596 15.5924 15.5924 17.2555 17.2555 k = 0.6161-0.0464 0.3937 ( 993 PWs) bands (ev): -8.4495 -8.4495 4.9932 4.9932 5.4719 5.4719 5.7524 5.7524 11.0385 11.0385 14.3879 14.3879 15.4715 15.4715 15.5944 15.5944 17.2035 17.2035 k = 0.6190-0.0550 0.3985 ( 997 PWs) bands (ev): -8.4582 -8.4582 5.0404 5.0404 5.4736 5.4736 5.7804 5.7804 10.9562 10.9562 14.4416 14.4416 15.4707 15.4707 15.6116 15.6116 17.1504 17.1504 k = 0.6220-0.0636 0.4034 ( 999 PWs) bands (ev): -8.4666 -8.4666 5.0860 5.0860 5.4739 5.4739 5.8084 5.8084 10.8754 10.8754 14.4957 14.4957 15.4630 15.4630 15.6380 15.6380 17.0962 17.0962 k = 0.6250-0.0722 0.4082 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.6250-0.0722 0.4082 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.6200-0.0693 0.4164 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1299 5.1299 5.4734 5.4734 5.8355 5.8355 10.7993 10.7993 14.5404 14.5404 15.4524 15.4524 15.6745 15.6745 17.0430 17.0430 k = 0.6150-0.0664 0.4246 ( 999 PWs) bands (ev): -8.4744 -8.4744 5.1304 5.1304 5.4739 5.4739 5.8334 5.8334 10.8082 10.8082 14.5122 14.5122 15.4482 15.4482 15.6935 15.6935 17.0489 17.0489 k = 0.6100-0.0635 0.4327 ( 997 PWs) bands (ev): -8.4742 -8.4742 5.1312 5.1312 5.4746 5.4746 5.8300 5.8300 10.8229 10.8229 14.4675 14.4675 15.4406 15.4406 15.7238 15.7238 17.0586 17.0586 k = 0.6050-0.0606 0.4409 ( 998 PWs) bands (ev): -8.4739 -8.4739 5.1322 5.1322 5.4757 5.4757 5.8253 5.8253 10.8434 10.8434 14.4091 14.4091 15.4294 15.4294 15.7630 15.7630 17.0717 17.0717 k = 0.6000-0.0577 0.4491 ( 998 PWs) bands (ev): -8.4736 -8.4736 5.1336 5.1336 5.4770 5.4770 5.8195 5.8195 10.8696 10.8696 14.3397 14.3397 15.4149 15.4149 15.8087 15.8087 17.0880 17.0880 k = 0.5950-0.0548 0.4572 ( 999 PWs) bands (ev): -8.4732 -8.4732 5.1351 5.1351 5.4787 5.4787 5.8125 5.8125 10.9013 10.9013 14.2615 14.2615 15.3973 15.3973 15.8586 15.8586 17.1068 17.1068 k = 0.5900-0.0520 0.4654 ( 999 PWs) bands (ev): -8.4728 -8.4728 5.1367 5.1367 5.4807 5.4807 5.8046 5.8046 10.9385 10.9385 14.1766 14.1766 15.3774 15.3774 15.9107 15.9107 17.1278 17.1278 k = 0.5850-0.0491 0.4736 ( 999 PWs) bands (ev): -8.4723 -8.4723 5.1384 5.1384 5.4830 5.4830 5.7960 5.7960 10.9809 10.9809 14.0863 14.0863 15.3557 15.3557 15.9636 15.9636 17.1504 17.1504 k = 0.5800-0.0462 0.4817 ( 999 PWs) bands (ev): -8.4718 -8.4718 5.1402 5.1402 5.4855 5.4855 5.7866 5.7866 11.0284 11.0284 13.9918 13.9918 15.3328 15.3328 16.0160 16.0160 17.1742 17.1742 k = 0.5750-0.0433 0.4899 ( 995 PWs) bands (ev): -8.4712 -8.4712 5.1419 5.1419 5.4884 5.4884 5.7768 5.7768 11.0808 11.0808 13.8941 13.8941 15.3092 15.3092 16.0670 16.0670 17.1987 17.1987 k = 0.5700-0.0404 0.4981 ( 995 PWs) bands (ev): -8.4706 -8.4706 5.1434 5.1434 5.4916 5.4916 5.7665 5.7665 11.1379 11.1379 13.7938 13.7938 15.2853 15.2853 16.1160 16.1160 17.2234 17.2234 k = 0.5650-0.0375 0.5062 ( 993 PWs) bands (ev): -8.4700 -8.4700 5.1449 5.1449 5.4951 5.4951 5.7561 5.7561 11.1995 11.1995 13.6915 13.6915 15.2617 15.2617 16.1625 16.1625 17.2480 17.2480 k = 0.5600-0.0346 0.5144 ( 995 PWs) bands (ev): -8.4694 -8.4694 5.1461 5.1461 5.4990 5.4990 5.7456 5.7456 11.2653 11.2653 13.5876 13.5876 15.2388 15.2388 16.2060 16.2060 17.2721 17.2721 k = 0.5550-0.0318 0.5226 ( 997 PWs) bands (ev): -8.4687 -8.4687 5.1470 5.1470 5.5031 5.5031 5.7350 5.7350 11.3353 11.3353 13.4826 13.4826 15.2168 15.2168 16.2463 16.2463 17.2953 17.2953 k = 0.5500-0.0289 0.5307 ( 996 PWs) bands (ev): -8.4681 -8.4681 5.1477 5.1477 5.5075 5.5075 5.7246 5.7246 11.4090 11.4090 13.3767 13.3767 15.1961 15.1961 16.2832 16.2832 17.3175 17.3175 k = 0.5450-0.0260 0.5389 ( 996 PWs) bands (ev): -8.4675 -8.4675 5.1481 5.1481 5.5123 5.5123 5.7144 5.7144 11.4865 11.4865 13.2703 13.2703 15.1770 15.1770 16.3165 16.3165 17.3382 17.3382 k = 0.5400-0.0231 0.5471 ( 996 PWs) bands (ev): -8.4669 -8.4669 5.1483 5.1483 5.5173 5.5173 5.7045 5.7045 11.5674 11.5674 13.1636 13.1636 15.1596 15.1596 16.3462 16.3462 17.3573 17.3573 k = 0.5350-0.0202 0.5552 ( 996 PWs) bands (ev): -8.4663 -8.4663 5.1482 5.1482 5.5225 5.5225 5.6950 5.6950 11.6516 11.6516 13.0568 13.0568 15.1441 15.1441 16.3722 16.3722 17.3746 17.3746 k = 0.5300-0.0173 0.5634 ( 998 PWs) bands (ev): -8.4658 -8.4658 5.1479 5.1479 5.5279 5.5279 5.6859 5.6859 11.7389 11.7389 12.9500 12.9500 15.1307 15.1307 16.3945 16.3945 17.3900 17.3900 k = 0.5250-0.0144 0.5715 ( 1000 PWs) bands (ev): -8.4653 -8.4653 5.1475 5.1475 5.5334 5.5334 5.6773 5.6773 11.8291 11.8291 12.8435 12.8435 15.1194 15.1194 16.4132 16.4132 17.4032 17.4032 k = 0.5200-0.0115 0.5797 ( 1000 PWs) bands (ev): -8.4649 -8.4649 5.1471 5.1471 5.5387 5.5387 5.6694 5.6694 11.9219 11.9219 12.7374 12.7374 15.1103 15.1103 16.4282 16.4282 17.4142 17.4142 k = 0.5150-0.0087 0.5879 ( 998 PWs) bands (ev): -8.4646 -8.4646 5.1466 5.1466 5.5436 5.5436 5.6626 5.6626 12.0173 12.0173 12.6319 12.6319 15.1033 15.1033 16.4398 16.4398 17.4230 17.4230 k = 0.5100-0.0058 0.5960 ( 992 PWs) bands (ev): -8.4643 -8.4643 5.1462 5.1462 5.5478 5.5478 5.6570 5.6570 12.1149 12.1149 12.5271 12.5271 15.0985 15.0985 16.4479 16.4479 17.4293 17.4293 k = 0.5050-0.0029 0.6042 ( 992 PWs) bands (ev): -8.4642 -8.4642 5.1459 5.1459 5.5507 5.5507 5.6533 5.6533 12.2139 12.2139 12.4238 12.4238 15.0956 15.0956 16.4527 16.4527 17.4331 17.4331 k = 0.5000-0.0000 0.6124 ( 992 PWs) bands (ev): -8.4641 -8.4641 5.1458 5.1458 5.5517 5.5517 5.6519 5.6519 12.2974 12.2974 12.3389 12.3389 15.0947 15.0947 16.4542 16.4542 17.4344 17.4344 k = 0.5000-0.0000 0.6124 ( 992 PWs) bands (ev): -8.4641 -8.4641 5.1458 5.1458 5.5517 5.5517 5.6519 5.6519 12.2974 12.2974 12.3389 12.3389 15.0947 15.0947 16.4542 16.4542 17.4344 17.4344 k = 0.5000 0.0059 0.6040 ( 992 PWs) bands (ev): -8.4638 -8.4638 5.1434 5.1434 5.5515 5.5515 5.6514 5.6514 12.2985 12.2985 12.3401 12.3401 15.0969 15.0969 16.4510 16.4510 17.4353 17.4353 k = 0.5000 0.0118 0.5957 ( 992 PWs) bands (ev): -8.4627 -8.4627 5.1360 5.1360 5.5509 5.5509 5.6499 5.6499 12.3020 12.3020 12.3435 12.3435 15.1035 15.1035 16.4415 16.4415 17.4380 17.4380 k = 0.5000 0.0177 0.5874 ( 996 PWs) bands (ev): -8.4609 -8.4609 5.1238 5.1238 5.5497 5.5497 5.6474 5.6474 12.3076 12.3076 12.3493 12.3493 15.1144 15.1144 16.4257 16.4257 17.4426 17.4426 k = 0.5000 0.0236 0.5790 ( 1000 PWs) bands (ev): -8.4584 -8.4584 5.1071 5.1071 5.5479 5.5479 5.6438 5.6438 12.3155 12.3155 12.3575 12.3575 15.1296 15.1296 16.4039 16.4039 17.4490 17.4490 k = 0.5000 0.0295 0.5707 ( 998 PWs) bands (ev): -8.4552 -8.4552 5.0862 5.0862 5.5453 5.5453 5.6391 5.6391 12.3255 12.3255 12.3681 12.3681 15.1490 15.1490 16.3762 16.3762 17.4573 17.4573 k = 0.5000 0.0353 0.5624 ( 1000 PWs) bands (ev): -8.4512 -8.4512 5.0612 5.0612 5.5418 5.5418 5.6333 5.6333 12.3375 12.3375 12.3813 12.3813 15.1724 15.1724 16.3430 16.3430 17.4675 17.4675 k = 0.5000 0.0412 0.5541 ( 996 PWs) bands (ev): -8.4466 -8.4466 5.0327 5.0327 5.5372 5.5372 5.6264 5.6264 12.3516 12.3516 12.3971 12.3971 15.1998 15.1998 16.3047 16.3047 17.4796 17.4796 k = 0.5000 0.0471 0.5457 ( 1000 PWs) bands (ev): -8.4414 -8.4414 5.0007 5.0007 5.5315 5.5315 5.6183 5.6183 12.3678 12.3678 12.4154 12.4154 15.2310 15.2310 16.2616 16.2616 17.4934 17.4934 k = 0.5000 0.0530 0.5374 ( 998 PWs) bands (ev): -8.4355 -8.4355 4.9657 4.9657 5.5246 5.5246 5.6090 5.6090 12.3860 12.3860 12.4363 12.4363 15.2657 15.2657 16.2143 16.2143 17.5091 17.5091 k = 0.5000 0.0589 0.5291 ( 998 PWs) bands (ev): -8.4290 -8.4290 4.9279 4.9279 5.5165 5.5165 5.5985 5.5985 12.4063 12.4063 12.4596 12.4596 15.3037 15.3038 16.1633 16.1633 17.5264 17.5264 k = 0.5000 0.0648 0.5207 ( 1000 PWs) bands (ev): -8.4219 -8.4219 4.8876 4.8876 5.5073 5.5073 5.5868 5.5868 12.4289 12.4289 12.4852 12.4852 15.3449 15.3449 16.1091 16.1091 17.5454 17.5454 k = 0.5000 0.0707 0.5124 ( 1000 PWs) bands (ev): -8.4142 -8.4142 4.8450 4.8450 5.4968 5.4968 5.5738 5.5738 12.4538 12.4538 12.5130 12.5130 15.3889 15.3889 16.0522 16.0522 17.5658 17.5658 k = 0.5000 0.0766 0.5041 ( 998 PWs) bands (ev): -8.4060 -8.4060 4.8004 4.8004 5.4853 5.4853 5.5597 5.5597 12.4811 12.4811 12.5429 12.5429 15.4354 15.4354 15.9934 15.9934 17.5876 17.5876 k = 0.5000 0.0825 0.4957 ( 998 PWs) bands (ev): -8.3973 -8.3973 4.7539 4.7539 5.4727 5.4727 5.5443 5.5443 12.5110 12.5110 12.5747 12.5747 15.4838 15.4838 15.9333 15.9333 17.6107 17.6107 k = 0.5000 0.0884 0.4874 ( 996 PWs) bands (ev): -8.3881 -8.3881 4.7058 4.7058 5.4591 5.4591 5.5279 5.5279 12.5434 12.5434 12.6083 12.6083 15.5332 15.5332 15.8732 15.8732 17.6348 17.6348 k = 0.5000 0.0943 0.4791 ( 996 PWs) bands (ev): -8.3785 -8.3785 4.6564 4.6564 5.4446 5.4446 5.5104 5.5104 12.5784 12.5784 12.6434 12.6434 15.5813 15.5813 15.8156 15.8156 17.6599 17.6599 k = 0.5000 0.1002 0.4707 ( 996 PWs) bands (ev): -8.3684 -8.3684 4.6057 4.6057 5.4293 5.4293 5.4920 5.4920 12.6161 12.6161 12.6800 12.6800 15.6201 15.6201 15.7685 15.7685 17.6858 17.6858 k = 0.5000 0.1060 0.4624 ( 994 PWs) bands (ev): -8.3580 -8.3580 4.5541 4.5541 5.4132 5.4132 5.4727 5.4727 12.6565 12.6565 12.7179 12.7179 15.6226 15.6226 15.7592 15.7592 17.7123 17.7123 k = 0.5000 0.1119 0.4541 ( 996 PWs) bands (ev): -8.3473 -8.3473 4.5017 4.5017 5.3964 5.3964 5.4526 5.4526 12.6994 12.6994 12.7569 12.7569 15.5812 15.5812 15.7953 15.7953 17.7394 17.7394 k = 0.5000 0.1178 0.4457 ( 986 PWs) bands (ev): -8.3363 -8.3363 4.4486 4.4486 5.3791 5.3791 5.4319 5.4319 12.7448 12.7448 12.7972 12.7972 15.5253 15.5253 15.8474 15.8474 17.7668 17.7668 k = 0.5000 0.1237 0.4374 ( 986 PWs) bands (ev): -8.3251 -8.3251 4.3952 4.3952 5.3613 5.3613 5.4106 5.4106 12.7923 12.7923 12.8389 12.8389 15.4661 15.4661 15.9045 15.9045 17.7945 17.7945 k = 0.5000 0.1296 0.4291 ( 988 PWs) bands (ev): -8.3137 -8.3137 4.3416 4.3416 5.3430 5.3430 5.3889 5.3889 12.8408 12.8408 12.8827 12.8827 15.4066 15.4066 15.9634 15.9634 17.8222 17.8222 k = 0.5000 0.1355 0.4207 ( 986 PWs) bands (ev): -8.3021 -8.3021 4.2880 4.2880 5.3245 5.3245 5.3669 5.3669 12.8890 12.8890 12.9298 12.9298 15.3478 15.3478 16.0231 16.0231 17.8499 17.8499 k = 0.5000 0.1414 0.4124 ( 982 PWs) bands (ev): -8.2904 -8.2904 4.2345 4.2345 5.3057 5.3057 5.3446 5.3446 12.9349 12.9349 12.9820 12.9820 15.2904 15.2904 16.0828 16.0828 17.8775 17.8775 k = 0.5000 0.1473 0.4041 ( 982 PWs) bands (ev): -8.2787 -8.2787 4.1814 4.1814 5.2867 5.2867 5.3224 5.3224 12.9781 12.9781 13.0394 13.0394 15.2347 15.2347 16.1420 16.1420 17.9048 17.9048 k = 0.5000 0.1532 0.3958 ( 984 PWs) bands (ev): -8.2669 -8.2669 4.1288 4.1288 5.2677 5.2677 5.3001 5.3001 13.0190 13.0190 13.1012 13.1012 15.1811 15.1811 16.2001 16.2001 17.9317 17.9317 k = 0.5000 0.1591 0.3874 ( 988 PWs) bands (ev): -8.2552 -8.2552 4.0770 4.0770 5.2487 5.2487 5.2780 5.2780 13.0581 13.0581 13.1667 13.1667 15.1299 15.1299 16.2567 16.2567 17.9581 17.9581 k = 0.5000 0.1650 0.3791 ( 988 PWs) bands (ev): -8.2436 -8.2436 4.0261 4.0261 5.2298 5.2298 5.2561 5.2561 13.0958 13.0958 13.2353 13.2353 15.0811 15.0811 16.3114 16.3114 17.9839 17.9839 k = 0.5000 0.1708 0.3708 ( 990 PWs) bands (ev): -8.2322 -8.2322 3.9763 3.9763 5.2112 5.2112 5.2346 5.2346 13.1318 13.1318 13.3067 13.3067 15.0350 15.0350 16.3635 16.3635 18.0090 18.0090 k = 0.5000 0.1767 0.3624 ( 990 PWs) bands (ev): -8.2209 -8.2209 3.9277 3.9277 5.1928 5.1928 5.2136 5.2136 13.1662 13.1662 13.3808 13.3808 14.9918 14.9918 16.4125 16.4125 18.0334 18.0334 k = 0.5000 0.1826 0.3541 ( 992 PWs) bands (ev): -8.2099 -8.2099 3.8805 3.8805 5.1747 5.1747 5.1931 5.1931 13.1989 13.1989 13.4572 13.4572 14.9514 14.9514 16.4579 16.4579 18.0570 18.0570 k = 0.5000 0.1885 0.3458 ( 992 PWs) bands (ev): -8.1991 -8.1991 3.8349 3.8349 5.1572 5.1572 5.1733 5.1733 13.2296 13.2296 13.5357 13.5357 14.9141 14.9141 16.4991 16.4991 18.0796 18.0796 k = 0.5000 0.1944 0.3374 ( 992 PWs) bands (ev): -8.1887 -8.1887 3.7911 3.7911 5.1401 5.1401 5.1542 5.1542 13.2583 13.2583 13.6162 13.6162 14.8798 14.8798 16.5353 16.5353 18.1013 18.1013 k = 0.5000 0.2003 0.3291 ( 994 PWs) bands (ev): -8.1787 -8.1787 3.7491 3.7491 5.1237 5.1237 5.1358 5.1358 13.2850 13.2850 13.6982 13.6982 14.8486 14.8486 16.5660 16.5660 18.1219 18.1219 k = 0.5000 0.2062 0.3208 ( 994 PWs) bands (ev): -8.1691 -8.1691 3.7091 3.7091 5.1079 5.1079 5.1184 5.1184 13.3094 13.3094 13.7816 13.7816 14.8205 14.8205 16.5904 16.5904 18.1414 18.1414 k = 0.5000 0.2121 0.3124 ( 990 PWs) bands (ev): -8.1599 -8.1599 3.6713 3.6713 5.0928 5.0928 5.1020 5.1020 13.3317 13.3317 13.8659 13.8659 14.7954 14.7954 16.6078 16.6078 18.1598 18.1598 k = 0.5000 0.2180 0.3041 ( 990 PWs) bands (ev): -8.1513 -8.1513 3.6357 3.6357 5.0785 5.0785 5.0865 5.0865 13.3517 13.3517 13.9507 13.9507 14.7732 14.7732 16.6178 16.6178 18.1769 18.1769 k = 0.5000 0.2239 0.2958 ( 990 PWs) bands (ev): -8.1431 -8.1431 3.6026 3.6026 5.0650 5.0650 5.0722 5.0722 13.3695 13.3695 14.0354 14.0354 14.7539 14.7539 16.6200 16.6200 18.1927 18.1927 k = 0.5000 0.2298 0.2874 ( 992 PWs) bands (ev): -8.1356 -8.1356 3.5720 3.5720 5.0525 5.0525 5.0590 5.0590 13.3852 13.3852 14.1194 14.1194 14.7372 14.7372 16.6142 16.6142 18.2071 18.2071 k = 0.5000 0.2357 0.2791 ( 990 PWs) bands (ev): -8.1287 -8.1287 3.5439 3.5439 5.0409 5.0409 5.0470 5.0470 13.3988 13.3988 14.2019 14.2019 14.7232 14.7232 16.6008 16.6008 18.2202 18.2202 k = 0.5000 0.2415 0.2708 ( 992 PWs) bands (ev): -8.1224 -8.1224 3.5186 3.5186 5.0303 5.0303 5.0362 5.0362 13.4105 13.4105 14.2819 14.2819 14.7115 14.7115 16.5803 16.5803 18.2317 18.2317 k = 0.5000 0.2474 0.2624 ( 990 PWs) bands (ev): -8.1168 -8.1168 3.4961 3.4961 5.0208 5.0208 5.0267 5.0267 13.4203 13.4203 14.3583 14.3583 14.7021 14.7021 16.5541 16.5541 18.2416 18.2416 k = 0.5000 0.2533 0.2541 ( 990 PWs) bands (ev): -8.1118 -8.1118 3.4764 3.4764 5.0124 5.0124 5.0184 5.0184 13.4285 13.4285 14.4296 14.4296 14.6949 14.6949 16.5238 16.5238 18.2496 18.2496 k = 0.5000 0.2592 0.2458 ( 988 PWs) bands (ev): -8.1076 -8.1076 3.4596 3.4596 5.0052 5.0052 5.0114 5.0114 13.4351 13.4351 14.4939 14.4939 14.6901 14.6901 16.4916 16.4916 18.2555 18.2555 k = 0.5000 0.2651 0.2375 ( 988 PWs) bands (ev): -8.1042 -8.1042 3.4458 3.4458 4.9993 4.9993 5.0056 5.0056 13.4403 13.4403 14.5489 14.5489 14.6880 14.6880 16.4600 16.4600 18.2588 18.2588 k = 0.5000 0.2710 0.2291 ( 988 PWs) bands (ev): -8.1015 -8.1015 3.4350 3.4350 4.9946 4.9946 5.0012 5.0012 13.4443 13.4443 14.5916 14.5916 14.6895 14.6895 16.4316 16.4316 18.2594 18.2594 k = 0.5000 0.2769 0.2208 ( 988 PWs) bands (ev): -8.0995 -8.0995 3.4273 3.4273 4.9913 4.9913 4.9979 4.9979 13.4470 13.4470 14.6192 14.6192 14.6953 14.6953 16.4090 16.4090 18.2579 18.2579 k = 0.5000 0.2828 0.2125 ( 984 PWs) bands (ev): -8.0983 -8.0983 3.4227 3.4227 4.9893 4.9893 4.9960 4.9960 13.4486 13.4486 14.6325 14.6325 14.7029 14.7029 16.3944 16.3944 18.2560 18.2560 k = 0.5000 0.2887 0.2041 ( 978 PWs) bands (ev): -8.0979 -8.0979 3.4211 3.4211 4.9886 4.9886 4.9954 4.9954 13.4492 13.4492 14.6362 14.6362 14.7063 14.7063 16.3894 16.3894 18.2552 18.2552 k = 0.5000 0.2887 0.2041 ( 978 PWs) bands (ev): -8.0979 -8.0979 3.4211 3.4211 4.9886 4.9886 4.9954 4.9954 13.4492 13.4492 14.6362 14.6362 14.7063 14.7063 16.3894 16.3894 18.2552 18.2552 k = 0.4970 0.2870 0.2138 ( 983 PWs) bands (ev): -8.0983 -8.0983 3.4227 3.4227 4.9893 4.9893 4.9960 4.9960 13.4486 13.4486 14.6324 14.6324 14.7028 14.7028 16.3945 16.3945 18.2561 18.2561 k = 0.4940 0.2852 0.2236 ( 991 PWs) bands (ev): -8.0995 -8.0995 3.4274 3.4274 4.9914 4.9914 4.9980 4.9980 13.4470 13.4470 14.6188 14.6188 14.6951 14.6951 16.4094 16.4094 18.2580 18.2580 k = 0.4911 0.2835 0.2333 ( 993 PWs) bands (ev): -8.1015 -8.1015 3.4353 3.4353 4.9948 4.9948 5.0013 5.0013 13.4442 13.4442 14.5906 14.5906 14.6892 14.6892 16.4324 16.4324 18.2594 18.2594 k = 0.4881 0.2818 0.2430 ( 993 PWs) bands (ev): -8.1043 -8.1043 3.4463 3.4463 4.9995 4.9995 5.0059 5.0059 13.4401 13.4401 14.5472 14.5472 14.6876 14.6876 16.4613 16.4613 18.2587 18.2587 k = 0.4851 0.2801 0.2527 ( 993 PWs) bands (ev): -8.1078 -8.1078 3.4604 3.4604 5.0056 5.0056 5.0117 5.0117 13.4347 13.4347 14.4918 14.4918 14.6893 14.6893 16.4933 16.4933 18.2552 18.2552 k = 0.4821 0.2784 0.2624 ( 993 PWs) bands (ev): -8.1121 -8.1121 3.4775 3.4775 5.0129 5.0129 5.0189 5.0189 13.4276 13.4276 14.4276 14.4276 14.6933 14.6933 16.5259 16.5259 18.2490 18.2490 k = 0.4792 0.2766 0.2722 ( 993 PWs) bands (ev): -8.1172 -8.1172 3.4976 3.4976 5.0214 5.0214 5.0274 5.0274 13.4186 13.4186 14.3575 14.3575 14.6991 14.6991 16.5563 16.5563 18.2407 18.2407 k = 0.4762 0.2749 0.2819 ( 993 PWs) bands (ev): -8.1229 -8.1229 3.5206 3.5206 5.0311 5.0311 5.0371 5.0371 13.4072 13.4072 14.2836 14.2836 14.7062 14.7062 16.5825 16.5825 18.2304 18.2304 k = 0.4732 0.2732 0.2916 ( 995 PWs) bands (ev): -8.1293 -8.1293 3.5464 3.5464 5.0419 5.0419 5.0481 5.0481 13.3927 13.3927 14.2084 14.2084 14.7148 14.7148 16.6028 16.6028 18.2183 18.2183 k = 0.4702 0.2715 0.3013 ( 996 PWs) bands (ev): -8.1364 -8.1364 3.5750 3.5750 5.0538 5.0538 5.0604 5.0604 13.3742 13.3742 14.1338 14.1338 14.7246 14.7246 16.6159 16.6159 18.2046 18.2046 k = 0.4673 0.2698 0.3110 ( 994 PWs) bands (ev): -8.1441 -8.1441 3.6063 3.6063 5.0665 5.0665 5.0739 5.0739 13.3506 13.3506 14.0621 14.0621 14.7356 14.7356 16.6212 16.6212 18.1893 18.1893 k = 0.4643 0.2681 0.3208 ( 996 PWs) bands (ev): -8.1523 -8.1523 3.6401 3.6401 5.0802 5.0802 5.0886 5.0886 13.3205 13.3205 13.9954 13.9954 14.7480 14.7480 16.6186 16.6186 18.1725 18.1725 k = 0.4613 0.2663 0.3305 ( 996 PWs) bands (ev): -8.1612 -8.1612 3.6763 3.6763 5.0947 5.0947 5.1044 5.1044 13.2825 13.2825 13.9359 13.9359 14.7616 14.7616 16.6082 16.6082 18.1542 18.1542 k = 0.4583 0.2646 0.3402 ( 996 PWs) bands (ev): -8.1705 -8.1705 3.7148 3.7148 5.1100 5.1100 5.1214 5.1214 13.2355 13.2355 13.8852 13.8852 14.7764 14.7764 16.5905 16.5905 18.1344 18.1344 k = 0.4554 0.2629 0.3499 ( 994 PWs) bands (ev): -8.1803 -8.1803 3.7555 3.7555 5.1260 5.1260 5.1394 5.1394 13.1792 13.1792 13.8444 13.8444 14.7926 14.7926 16.5661 16.5661 18.1131 18.1131 k = 0.4524 0.2612 0.3596 ( 994 PWs) bands (ev): -8.1906 -8.1906 3.7983 3.7983 5.1426 5.1426 5.1584 5.1584 13.1138 13.1138 13.8134 13.8134 14.8101 14.8101 16.5358 16.5358 18.0905 18.0905 k = 0.4494 0.2595 0.3694 ( 996 PWs) bands (ev): -8.2012 -8.2012 3.8429 3.8429 5.1598 5.1598 5.1784 5.1784 13.0404 13.0404 13.7916 13.7916 14.8288 14.8288 16.5002 16.5002 18.0664 18.0664 k = 0.4464 0.2577 0.3791 ( 994 PWs) bands (ev): -8.2122 -8.2122 3.8894 3.8894 5.1775 5.1775 5.1992 5.1992 12.9606 12.9606 13.7778 13.7778 14.8490 14.8490 16.4602 16.4602 18.0408 18.0408 k = 0.4435 0.2560 0.3888 ( 992 PWs) bands (ev): -8.2235 -8.2235 3.9374 3.9374 5.1955 5.1955 5.2209 5.2209 12.8758 12.8758 13.7708 13.7708 14.8704 14.8704 16.4165 16.4165 18.0140 18.0140 k = 0.4405 0.2543 0.3985 ( 994 PWs) bands (ev): -8.2350 -8.2350 3.9868 3.9868 5.2139 5.2139 5.2434 5.2434 12.7872 12.7872 13.7698 13.7698 14.8932 14.8932 16.3697 16.3697 17.9857 17.9857 k = 0.4375 0.2526 0.4082 ( 994 PWs) bands (ev): -8.2468 -8.2468 4.0376 4.0376 5.2324 5.2324 5.2666 5.2666 12.6958 12.6958 13.7739 13.7739 14.9174 14.9174 16.3205 16.3205 17.9560 17.9560 k = 0.4345 0.2509 0.4180 ( 994 PWs) bands (ev): -8.2587 -8.2587 4.0894 4.0894 5.2510 5.2510 5.2904 5.2904 12.6025 12.6025 13.7824 13.7824 14.9429 14.9429 16.2695 16.2695 17.9251 17.9251 k = 0.4315 0.2492 0.4277 ( 994 PWs) bands (ev): -8.2708 -8.2708 4.1422 4.1422 5.2697 5.2697 5.3149 5.3149 12.5080 12.5080 13.7949 13.7949 14.9697 14.9697 16.2173 16.2173 17.8927 17.8927 k = 0.4286 0.2474 0.4374 ( 993 PWs) bands (ev): -8.2829 -8.2829 4.1958 4.1958 5.2882 5.2882 5.3400 5.3400 12.4126 12.4126 13.8111 13.8111 14.9978 14.9978 16.1644 16.1644 17.8591 17.8591 k = 0.4256 0.2457 0.4471 ( 997 PWs) bands (ev): -8.2951 -8.2951 4.2500 4.2500 5.3064 5.3064 5.3656 5.3656 12.3168 12.3168 13.8308 13.8308 15.0272 15.0272 16.1113 16.1113 17.8241 17.8241 k = 0.4226 0.2440 0.4568 ( 989 PWs) bands (ev): -8.3073 -8.3073 4.3047 4.3047 5.3243 5.3243 5.3917 5.3917 12.2209 12.2209 13.8537 13.8537 15.0577 15.0577 16.0584 16.0584 17.7879 17.7879 k = 0.4196 0.2423 0.4666 ( 987 PWs) bands (ev): -8.3194 -8.3194 4.3596 4.3596 5.3418 5.3418 5.4181 5.4181 12.1252 12.1252 13.8798 13.8798 15.0895 15.0895 16.0062 16.0062 17.7503 17.7503 k = 0.4167 0.2406 0.4763 ( 987 PWs) bands (ev): -8.3315 -8.3315 4.4147 4.4147 5.3586 5.3586 5.4450 5.4450 12.0298 12.0298 13.9088 13.9088 15.1223 15.1223 15.9550 15.9550 17.7115 17.7115 k = 0.4137 0.2388 0.4860 ( 987 PWs) bands (ev): -8.3434 -8.3434 4.4698 4.4698 5.3748 5.3748 5.4722 5.4722 11.9348 11.9348 13.9406 13.9406 15.1561 15.1561 15.9054 15.9054 17.6714 17.6714 k = 0.4107 0.2371 0.4957 ( 991 PWs) bands (ev): -8.3552 -8.3552 4.5247 4.5247 5.3901 5.3901 5.4996 5.4996 11.8406 11.8406 13.9752 13.9752 15.1907 15.1907 15.8575 15.8575 17.6300 17.6300 k = 0.4077 0.2354 0.5055 ( 991 PWs) bands (ev): -8.3668 -8.3668 4.5794 4.5794 5.4044 5.4044 5.5273 5.5273 11.7471 11.7471 14.0125 14.0125 15.2261 15.2261 15.8117 15.8117 17.5874 17.5874 k = 0.4048 0.2337 0.5152 ( 989 PWs) bands (ev): -8.3782 -8.3782 4.6336 4.6336 5.4177 5.4177 5.5552 5.5552 11.6544 11.6544 14.0522 14.0522 15.2621 15.2621 15.7684 15.7684 17.5436 17.5436 k = 0.4018 0.2320 0.5249 ( 989 PWs) bands (ev): -8.3893 -8.3893 4.6874 4.6874 5.4297 5.4297 5.5832 5.5832 11.5628 11.5628 14.0944 14.0944 15.2983 15.2983 15.7279 15.7279 17.4985 17.4985 k = 0.3988 0.2303 0.5346 ( 991 PWs) bands (ev): -8.4002 -8.4002 4.7405 4.7405 5.4405 5.4405 5.6114 5.6114 11.4722 11.4722 14.1388 14.1388 15.3346 15.3346 15.6906 15.6906 17.4523 17.4523 k = 0.3958 0.2285 0.5443 ( 995 PWs) bands (ev): -8.4107 -8.4107 4.7929 4.7929 5.4499 5.4499 5.6396 5.6396 11.3828 11.3828 14.1853 14.1853 15.3703 15.3703 15.6570 15.6570 17.4048 17.4048 k = 0.3929 0.2268 0.5541 ( 997 PWs) bands (ev): -8.4210 -8.4210 4.8445 4.8445 5.4577 5.4577 5.6678 5.6678 11.2947 11.2947 14.2336 14.2336 15.4045 15.4045 15.6280 15.6280 17.3562 17.3562 k = 0.3899 0.2251 0.5638 ( 993 PWs) bands (ev): -8.4308 -8.4308 4.8951 4.8951 5.4640 5.4640 5.6960 5.6960 11.2079 11.2079 14.2837 14.2837 15.4355 15.4355 15.6052 15.6052 17.3064 17.3064 k = 0.3869 0.2234 0.5735 ( 993 PWs) bands (ev): -8.4403 -8.4403 4.9447 4.9447 5.4688 5.4688 5.7242 5.7242 11.1225 11.1225 14.3352 14.3352 15.4596 15.4596 15.5924 15.5924 17.2555 17.2555 k = 0.3839 0.2217 0.5832 ( 993 PWs) bands (ev): -8.4495 -8.4495 4.9932 4.9932 5.4719 5.4719 5.7524 5.7524 11.0385 11.0385 14.3879 14.3879 15.4715 15.4715 15.5944 15.5944 17.2035 17.2035 k = 0.3810 0.2199 0.5929 ( 997 PWs) bands (ev): -8.4582 -8.4582 5.0404 5.0404 5.4736 5.4736 5.7804 5.7804 10.9562 10.9562 14.4416 14.4416 15.4707 15.4707 15.6116 15.6116 17.1504 17.1504 k = 0.3780 0.2182 0.6027 ( 999 PWs) bands (ev): -8.4666 -8.4666 5.0860 5.0860 5.4739 5.4739 5.8084 5.8084 10.8754 10.8754 14.4957 14.4957 15.4630 15.4630 15.6380 15.6380 17.0962 17.0962 k = 0.3750 0.2165 0.6124 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.6250-0.0722 0.4082 ( 999 PWs) bands (ev): -8.4745 -8.4745 5.1297 5.1297 5.4733 5.4733 5.8362 5.8362 10.7963 10.7963 14.5501 14.5501 15.4537 15.4537 15.6679 15.6679 17.0410 17.0410 k = 0.6200-0.0808 0.4082 ( 999 PWs) bands (ev): -8.4875 -8.4875 5.2017 5.2017 5.4721 5.4721 5.8831 5.8831 10.6659 10.6659 14.6417 14.6417 15.4348 15.4348 15.7207 15.7207 16.9469 16.9469 k = 0.6150-0.0895 0.4082 ( 999 PWs) bands (ev): -8.5006 -8.5006 5.2742 5.2742 5.4723 5.4723 5.9306 5.9306 10.5376 10.5376 14.7340 14.7340 15.4110 15.4110 15.7739 15.7739 16.8524 16.8524 k = 0.6100-0.0981 0.4082 ( 991 PWs) bands (ev): -8.5136 -8.5136 5.3454 5.3454 5.4753 5.4753 5.9785 5.9785 10.4115 10.4115 14.8269 14.8269 15.3836 15.3836 15.8263 15.8263 16.7578 16.7578 k = 0.6050-0.1068 0.4082 ( 991 PWs) bands (ev): -8.5265 -8.5265 5.4081 5.4081 5.4880 5.4880 6.0265 6.0265 10.2879 10.2879 14.9199 14.9199 15.3538 15.3538 15.8774 15.8774 16.6636 16.6636 k = 0.6000-0.1155 0.4082 ( 995 PWs) bands (ev): -8.5392 -8.5392 5.4416 5.4416 5.5312 5.5312 6.0746 6.0746 10.1668 10.1668 15.0126 15.0126 15.3225 15.3225 15.9268 15.9268 16.5703 16.5703 k = 0.5950-0.1241 0.4082 ( 993 PWs) bands (ev): -8.5517 -8.5517 5.4510 5.4510 5.5993 5.5993 6.1224 6.1224 10.0484 10.0484 15.1031 15.1031 15.2919 15.2919 15.9741 15.9741 16.4784 16.4784 k = 0.5900-0.1328 0.4082 ( 993 PWs) bands (ev): -8.5639 -8.5639 5.4542 5.4542 5.6740 5.6740 6.1698 6.1698 9.9330 9.9330 15.1797 15.1797 15.2738 15.2738 16.0189 16.0189 16.3887 16.3887 k = 0.5850-0.1415 0.4082 ( 997 PWs) bands (ev): -8.5758 -8.5758 5.4559 5.4559 5.7506 5.7506 6.2165 6.2165 9.8206 9.8206 15.1909 15.1909 15.3201 15.3201 16.0605 16.0605 16.3023 16.3023 k = 0.5800-0.1501 0.4082 ( 993 PWs) bands (ev): -8.5873 -8.5873 5.4570 5.4570 5.8277 5.8277 6.2624 6.2624 9.7114 9.7114 15.1617 15.1617 15.4058 15.4058 16.0949 16.0949 16.2233 16.2233 k = 0.5750-0.1588 0.4082 ( 993 PWs) bands (ev): -8.5983 -8.5983 5.4580 5.4580 5.9046 5.9046 6.3073 6.3073 9.6055 9.6055 15.1264 15.1264 15.4968 15.4968 16.0949 16.0949 16.1795 16.1795 k = 0.5700-0.1674 0.4082 ( 993 PWs) bands (ev): -8.6089 -8.6089 5.4589 5.4589 5.9808 5.9808 6.3508 6.3508 9.5033 9.5033 15.0898 15.0898 15.5880 15.5880 16.0343 16.0343 16.1975 16.1975 k = 0.5650-0.1761 0.4082 ( 993 PWs) bands (ev): -8.6190 -8.6190 5.4598 5.4598 6.0560 6.0560 6.3928 6.3928 9.4048 9.4048 15.0532 15.0532 15.6779 15.6779 15.9628 15.9628 16.2282 16.2282 k = 0.5600-0.1848 0.4082 ( 997 PWs) bands (ev): -8.6285 -8.6285 5.4606 5.4606 6.1295 6.1295 6.4331 6.4331 9.3103 9.3103 15.0174 15.0174 15.7638 15.7638 15.8951 15.8951 16.2593 16.2593 k = 0.5550-0.1934 0.4082 ( 997 PWs) bands (ev): -8.6373 -8.6373 5.4615 5.4615 6.2009 6.2009 6.4715 6.4715 9.2201 9.2201 14.9827 14.9827 15.8056 15.8056 15.8728 15.8728 16.2889 16.2889 k = 0.5500-0.2021 0.4082 ( 1001 PWs) bands (ev): -8.6456 -8.6456 5.4623 5.4623 6.2696 6.2696 6.5078 6.5078 9.1346 9.1346 14.9497 14.9497 15.7532 15.7532 15.9460 15.9460 16.3165 16.3165 k = 0.5450-0.2107 0.4082 ( 993 PWs) bands (ev): -8.6531 -8.6531 5.4631 5.4631 6.3350 6.3350 6.5418 6.5418 9.0542 9.0542 14.9186 14.9186 15.6963 15.6963 16.0248 16.0248 16.3421 16.3421 k = 0.5400-0.2194 0.4082 ( 993 PWs) bands (ev): -8.6599 -8.6599 5.4639 5.4639 6.3963 6.3963 6.5736 6.5736 8.9793 8.9793 14.8899 14.8899 15.6436 15.6436 16.1001 16.1001 16.3655 16.3655 k = 0.5350-0.2281 0.4082 ( 989 PWs) bands (ev): -8.6660 -8.6660 5.4646 5.4646 6.4525 6.4525 6.6030 6.6030 8.9106 8.9106 14.8637 14.8637 15.5960 15.5960 16.1699 16.1699 16.3869 16.3869 k = 0.5300-0.2367 0.4082 ( 989 PWs) bands (ev): -8.6714 -8.6714 5.4653 5.4653 6.5026 6.5026 6.6302 6.6302 8.8486 8.8486 14.8405 14.8405 15.5541 15.5541 16.2329 16.2329 16.4065 16.4065 k = 0.5250-0.2454 0.4082 ( 984 PWs) bands (ev): -8.6759 -8.6759 5.4658 5.4658 6.5456 6.5456 6.6552 6.6552 8.7942 8.7942 14.8204 14.8205 15.5181 15.5181 16.2875 16.2875 16.4247 16.4247 k = 0.5200-0.2540 0.4082 ( 984 PWs) bands (ev): -8.6796 -8.6796 5.4663 5.4663 6.5804 6.5804 6.6779 6.6779 8.7482 8.7482 14.8037 14.8037 15.4884 15.4884 16.3319 16.3319 16.4419 16.4419 k = 0.5150-0.2627 0.4082 ( 984 PWs) bands (ev): -8.6826 -8.6826 5.4667 5.4667 6.6067 6.6067 6.6977 6.6977 8.7113 8.7113 14.7905 14.7905 15.4651 15.4651 16.3649 16.3649 16.4583 16.4583 k = 0.5100-0.2714 0.4082 ( 984 PWs) bands (ev): -8.6847 -8.6847 5.4670 5.4670 6.6247 6.6247 6.7133 6.7133 8.6843 8.6843 14.7810 14.7810 15.4483 15.4483 16.3865 16.3865 16.4728 16.4728 k = 0.5050-0.2800 0.4082 ( 982 PWs) bands (ev): -8.6859 -8.6859 5.4672 5.4672 6.6352 6.6352 6.7234 6.7234 8.6678 8.6678 14.7753 14.7753 15.4382 15.4382 16.3983 16.3983 16.4831 16.4831 k = 0.5000-0.2887 0.4082 ( 982 PWs) bands (ev): -8.6864 -8.6864 5.4672 5.4672 6.6385 6.6385 6.7269 6.7269 8.6622 8.6622 14.7734 14.7734 15.4348 15.4348 16.4020 16.4020 16.4868 16.4868 Writing output data file ZrO.save init_run : 0.04s CPU 0.16s WALL ( 1 calls) electrons : 27.92s CPU 28.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 27.92s CPU 28.82s 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 : 0.02s CPU 0.01s WALL ( 452 calls) cegterg : 25.03s CPU 25.49s WALL ( 459 calls) Called by sum_band: Called by *egterg: h_psi : 11.95s CPU 12.21s WALL ( 7095 calls) s_psi : 0.10s CPU 0.12s WALL ( 7095 calls) g_psi : 0.02s CPU 0.03s WALL ( 6184 calls) cdiaghg : 12.54s CPU 13.02s WALL ( 6636 calls) cegterg:over : 0.84s CPU 0.79s WALL ( 6184 calls) cegterg:upda : 0.57s CPU 0.61s WALL ( 6184 calls) cegterg:last : 0.40s CPU 0.34s WALL ( 1419 calls) cdiaghg:chol : 0.58s CPU 0.72s WALL ( 6636 calls) cdiaghg:inve : 0.16s CPU 0.16s WALL ( 6636 calls) cdiaghg:para : 0.98s CPU 0.96s WALL ( 13272 calls) Called by h_psi: h_psi:vloc : 11.22s CPU 11.55s WALL ( 7095 calls) h_psi:vnl : 0.71s CPU 0.64s WALL ( 7095 calls) add_vuspsi : 0.24s CPU 0.23s WALL ( 7095 calls) General routines calbec : 0.45s CPU 0.39s WALL ( 7095 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 10.56s CPU 10.96s WALL ( 338268 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.15s WALL ( 904 calls) Parallel routines fft_scatter : 5.77s CPU 5.98s WALL ( 338291 calls) PWSCF : 33.22s CPU 51.31s WALL This run was terminated on: 21: 4:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=