Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:10:35 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: ./ZrH2.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 17 15 4 290 240 39 Max 18 16 5 293 253 43 Sum 637 571 169 10489 8873 1471 bravais-lattice index = 14 lattice parameter (alat) = 6.4241 a.u. unit-cell volume = 187.4656 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 6.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 222.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.424098 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) H 1.00 1.00790 H( 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= 437 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 2) = ( 0.0075758 -0.0043739 0.0061856), wk = 0.0022883 k( 3) = ( 0.0151515 -0.0087477 0.0123712), wk = 0.0022883 k( 4) = ( 0.0227273 -0.0131216 0.0185567), wk = 0.0022883 k( 5) = ( 0.0303030 -0.0174955 0.0247423), wk = 0.0022883 k( 6) = ( 0.0378788 -0.0218693 0.0309279), wk = 0.0022883 k( 7) = ( 0.0454546 -0.0262432 0.0371135), wk = 0.0022883 k( 8) = ( 0.0530303 -0.0306171 0.0432991), wk = 0.0022883 k( 9) = ( 0.0606061 -0.0349909 0.0494846), wk = 0.0022883 k( 10) = ( 0.0681818 -0.0393648 0.0556702), wk = 0.0022883 k( 11) = ( 0.0757576 -0.0437387 0.0618558), wk = 0.0022883 k( 12) = ( 0.0833333 -0.0481125 0.0680414), wk = 0.0022883 k( 13) = ( 0.0909091 -0.0524864 0.0742270), wk = 0.0022883 k( 14) = ( 0.0984848 -0.0568603 0.0804125), wk = 0.0022883 k( 15) = ( 0.1060606 -0.0612341 0.0865981), wk = 0.0022883 k( 16) = ( 0.1136364 -0.0656080 0.0927837), wk = 0.0022883 k( 17) = ( 0.1212121 -0.0699819 0.0989693), wk = 0.0022883 k( 18) = ( 0.1287879 -0.0743557 0.1051549), wk = 0.0022883 k( 19) = ( 0.1363636 -0.0787296 0.1113404), wk = 0.0022883 k( 20) = ( 0.1439394 -0.0831034 0.1175260), wk = 0.0022883 k( 21) = ( 0.1515151 -0.0874773 0.1237116), wk = 0.0022883 k( 22) = ( 0.1590909 -0.0918512 0.1298972), wk = 0.0022883 k( 23) = ( 0.1666667 -0.0962250 0.1360828), wk = 0.0022883 k( 24) = ( 0.1742424 -0.1005989 0.1422683), wk = 0.0022883 k( 25) = ( 0.1818182 -0.1049728 0.1484539), wk = 0.0022883 k( 26) = ( 0.1893939 -0.1093466 0.1546395), wk = 0.0022883 k( 27) = ( 0.1969697 -0.1137205 0.1608251), wk = 0.0022883 k( 28) = ( 0.2045454 -0.1180944 0.1670107), wk = 0.0022883 k( 29) = ( 0.2121212 -0.1224682 0.1731962), wk = 0.0022883 k( 30) = ( 0.2196970 -0.1268421 0.1793818), wk = 0.0022883 k( 31) = ( 0.2272727 -0.1312160 0.1855674), wk = 0.0022883 k( 32) = ( 0.2348485 -0.1355898 0.1917530), wk = 0.0022883 k( 33) = ( 0.2424242 -0.1399637 0.1979386), wk = 0.0022883 k( 34) = ( 0.2500000 -0.1443376 0.2041241), wk = 0.0022883 k( 35) = ( 0.2575758 -0.1487114 0.2103097), wk = 0.0022883 k( 36) = ( 0.2651515 -0.1530853 0.2164953), wk = 0.0022883 k( 37) = ( 0.2727273 -0.1574592 0.2226809), wk = 0.0022883 k( 38) = ( 0.2803030 -0.1618330 0.2288665), wk = 0.0022883 k( 39) = ( 0.2878788 -0.1662069 0.2350520), wk = 0.0022883 k( 40) = ( 0.2954545 -0.1705808 0.2412376), wk = 0.0022883 k( 41) = ( 0.3030303 -0.1749546 0.2474232), wk = 0.0022883 k( 42) = ( 0.3106061 -0.1793285 0.2536088), wk = 0.0022883 k( 43) = ( 0.3181818 -0.1837024 0.2597944), wk = 0.0022883 k( 44) = ( 0.3257576 -0.1880762 0.2659800), wk = 0.0022883 k( 45) = ( 0.3333333 -0.1924501 0.2721655), wk = 0.0022883 k( 46) = ( 0.3409091 -0.1968240 0.2783511), wk = 0.0022883 k( 47) = ( 0.3484849 -0.2011978 0.2845367), wk = 0.0022883 k( 48) = ( 0.3560606 -0.2055717 0.2907223), wk = 0.0022883 k( 49) = ( 0.3636364 -0.2099456 0.2969078), wk = 0.0022883 k( 50) = ( 0.3712121 -0.2143194 0.3030934), wk = 0.0022883 k( 51) = ( 0.3787879 -0.2186933 0.3092790), wk = 0.0022883 k( 52) = ( 0.3863636 -0.2230672 0.3154646), wk = 0.0022883 k( 53) = ( 0.3939394 -0.2274410 0.3216502), wk = 0.0022883 k( 54) = ( 0.4015151 -0.2318149 0.3278357), wk = 0.0022883 k( 55) = ( 0.4090909 -0.2361887 0.3340213), wk = 0.0022883 k( 56) = ( 0.4166667 -0.2405626 0.3402069), wk = 0.0022883 k( 57) = ( 0.4242424 -0.2449365 0.3463925), wk = 0.0022883 k( 58) = ( 0.4318182 -0.2493103 0.3525781), wk = 0.0022883 k( 59) = ( 0.4393939 -0.2536842 0.3587636), wk = 0.0022883 k( 60) = ( 0.4469697 -0.2580581 0.3649492), wk = 0.0022883 k( 61) = ( 0.4545455 -0.2624319 0.3711348), wk = 0.0022883 k( 62) = ( 0.4621212 -0.2668058 0.3773204), wk = 0.0022883 k( 63) = ( 0.4696970 -0.2711797 0.3835060), wk = 0.0022883 k( 64) = ( 0.4772727 -0.2755535 0.3896916), wk = 0.0022883 k( 65) = ( 0.4848485 -0.2799274 0.3958771), wk = 0.0022883 k( 66) = ( 0.4924242 -0.2843013 0.4020627), wk = 0.0022883 k( 67) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022883 k( 68) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022883 k( 69) = ( 0.5000000 -0.2799274 0.4144339), wk = 0.0022883 k( 70) = ( 0.5000000 -0.2711797 0.4206195), wk = 0.0022883 k( 71) = ( 0.5000000 -0.2624319 0.4268050), wk = 0.0022883 k( 72) = ( 0.5000000 -0.2536842 0.4329906), wk = 0.0022883 k( 73) = ( 0.5000000 -0.2449365 0.4391762), wk = 0.0022883 k( 74) = ( 0.5000000 -0.2361887 0.4453618), wk = 0.0022883 k( 75) = ( 0.5000000 -0.2274410 0.4515473), wk = 0.0022883 k( 76) = ( 0.5000000 -0.2186933 0.4577329), wk = 0.0022883 k( 77) = ( 0.5000000 -0.2099456 0.4639185), wk = 0.0022883 k( 78) = ( 0.5000000 -0.2011978 0.4701041), wk = 0.0022883 k( 79) = ( 0.5000000 -0.1924501 0.4762897), wk = 0.0022883 k( 80) = ( 0.5000000 -0.1837024 0.4824753), wk = 0.0022883 k( 81) = ( 0.5000000 -0.1749546 0.4886608), wk = 0.0022883 k( 82) = ( 0.5000000 -0.1662069 0.4948464), wk = 0.0022883 k( 83) = ( 0.5000000 -0.1574592 0.5010320), wk = 0.0022883 k( 84) = ( 0.5000000 -0.1487114 0.5072176), wk = 0.0022883 k( 85) = ( 0.5000000 -0.1399637 0.5134032), wk = 0.0022883 k( 86) = ( 0.5000000 -0.1312160 0.5195887), wk = 0.0022883 k( 87) = ( 0.5000000 -0.1224682 0.5257743), wk = 0.0022883 k( 88) = ( 0.5000000 -0.1137205 0.5319599), wk = 0.0022883 k( 89) = ( 0.5000000 -0.1049728 0.5381455), wk = 0.0022883 k( 90) = ( 0.5000000 -0.0962250 0.5443311), wk = 0.0022883 k( 91) = ( 0.5000000 -0.0874773 0.5505166), wk = 0.0022883 k( 92) = ( 0.5000000 -0.0787296 0.5567022), wk = 0.0022883 k( 93) = ( 0.5000000 -0.0699819 0.5628878), wk = 0.0022883 k( 94) = ( 0.5000000 -0.0612341 0.5690734), wk = 0.0022883 k( 95) = ( 0.5000000 -0.0524864 0.5752590), wk = 0.0022883 k( 96) = ( 0.5000000 -0.0437387 0.5814445), wk = 0.0022883 k( 97) = ( 0.5000000 -0.0349909 0.5876301), wk = 0.0022883 k( 98) = ( 0.5000000 -0.0262432 0.5938157), wk = 0.0022883 k( 99) = ( 0.5000000 -0.0174955 0.6000013), wk = 0.0022883 k( 100) = ( 0.5000000 -0.0087477 0.6061869), wk = 0.0022883 k( 101) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022883 k( 102) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022883 k( 103) = ( 0.4947917 0.0090211 0.6123724), wk = 0.0022883 k( 104) = ( 0.4895833 0.0180422 0.6123724), wk = 0.0022883 k( 105) = ( 0.4843750 0.0270633 0.6123724), wk = 0.0022883 k( 106) = ( 0.4791667 0.0360844 0.6123724), wk = 0.0022883 k( 107) = ( 0.4739583 0.0451055 0.6123724), wk = 0.0022883 k( 108) = ( 0.4687500 0.0541266 0.6123724), wk = 0.0022883 k( 109) = ( 0.4635417 0.0631477 0.6123724), wk = 0.0022883 k( 110) = ( 0.4583333 0.0721688 0.6123724), wk = 0.0022883 k( 111) = ( 0.4531250 0.0811899 0.6123724), wk = 0.0022883 k( 112) = ( 0.4479167 0.0902110 0.6123724), wk = 0.0022883 k( 113) = ( 0.4427083 0.0992321 0.6123724), wk = 0.0022883 k( 114) = ( 0.4375000 0.1082532 0.6123724), wk = 0.0022883 k( 115) = ( 0.4322917 0.1172743 0.6123724), wk = 0.0022883 k( 116) = ( 0.4270833 0.1262954 0.6123724), wk = 0.0022883 k( 117) = ( 0.4218750 0.1353165 0.6123724), wk = 0.0022883 k( 118) = ( 0.4166667 0.1443376 0.6123724), wk = 0.0022883 k( 119) = ( 0.4114583 0.1533587 0.6123724), wk = 0.0022883 k( 120) = ( 0.4062500 0.1623798 0.6123724), wk = 0.0022883 k( 121) = ( 0.4010417 0.1714009 0.6123724), wk = 0.0022883 k( 122) = ( 0.3958333 0.1804220 0.6123724), wk = 0.0022883 k( 123) = ( 0.3906250 0.1894431 0.6123724), wk = 0.0022883 k( 124) = ( 0.3854167 0.1984641 0.6123724), wk = 0.0022883 k( 125) = ( 0.3802083 0.2074853 0.6123724), wk = 0.0022883 k( 126) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022883 k( 127) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022883 k( 128) = ( 0.3696429 0.2134134 0.6036243), wk = 0.0022883 k( 129) = ( 0.3642857 0.2103205 0.5948761), wk = 0.0022883 k( 130) = ( 0.3589286 0.2072275 0.5861279), wk = 0.0022883 k( 131) = ( 0.3535714 0.2041346 0.5773797), wk = 0.0022883 k( 132) = ( 0.3482143 0.2010416 0.5686315), wk = 0.0022883 k( 133) = ( 0.3428571 0.1979487 0.5598834), wk = 0.0022883 k( 134) = ( 0.3375000 0.1948557 0.5511352), wk = 0.0022883 k( 135) = ( 0.3321429 0.1917628 0.5423870), wk = 0.0022883 k( 136) = ( 0.3267857 0.1886698 0.5336388), wk = 0.0022883 k( 137) = ( 0.3214286 0.1855769 0.5248907), wk = 0.0022883 k( 138) = ( 0.3160714 0.1824839 0.5161425), wk = 0.0022883 k( 139) = ( 0.3107143 0.1793910 0.5073943), wk = 0.0022883 k( 140) = ( 0.3053571 0.1762980 0.4986461), wk = 0.0022883 k( 141) = ( 0.3000000 0.1732051 0.4898979), wk = 0.0022883 k( 142) = ( 0.2946429 0.1701121 0.4811498), wk = 0.0022883 k( 143) = ( 0.2892857 0.1670192 0.4724016), wk = 0.0022883 k( 144) = ( 0.2839286 0.1639262 0.4636534), wk = 0.0022883 k( 145) = ( 0.2785714 0.1608333 0.4549052), wk = 0.0022883 k( 146) = ( 0.2732143 0.1577403 0.4461571), wk = 0.0022883 k( 147) = ( 0.2678571 0.1546474 0.4374089), wk = 0.0022883 k( 148) = ( 0.2625000 0.1515544 0.4286607), wk = 0.0022883 k( 149) = ( 0.2571429 0.1484615 0.4199125), wk = 0.0022883 k( 150) = ( 0.2517857 0.1453685 0.4111644), wk = 0.0022883 k( 151) = ( 0.2464286 0.1422756 0.4024162), wk = 0.0022883 k( 152) = ( 0.2410714 0.1391827 0.3936680), wk = 0.0022883 k( 153) = ( 0.2357143 0.1360897 0.3849198), wk = 0.0022883 k( 154) = ( 0.2303571 0.1329968 0.3761716), wk = 0.0022883 k( 155) = ( 0.2250000 0.1299038 0.3674235), wk = 0.0022883 k( 156) = ( 0.2196429 0.1268109 0.3586753), wk = 0.0022883 k( 157) = ( 0.2142857 0.1237179 0.3499271), wk = 0.0022883 k( 158) = ( 0.2089286 0.1206250 0.3411789), wk = 0.0022883 k( 159) = ( 0.2035714 0.1175320 0.3324308), wk = 0.0022883 k( 160) = ( 0.1982143 0.1144391 0.3236826), wk = 0.0022883 k( 161) = ( 0.1928571 0.1113461 0.3149344), wk = 0.0022883 k( 162) = ( 0.1875000 0.1082532 0.3061862), wk = 0.0022883 k( 163) = ( 0.1821429 0.1051602 0.2974380), wk = 0.0022883 k( 164) = ( 0.1767857 0.1020673 0.2886899), wk = 0.0022883 k( 165) = ( 0.1714286 0.0989743 0.2799417), wk = 0.0022883 k( 166) = ( 0.1660714 0.0958814 0.2711935), wk = 0.0022883 k( 167) = ( 0.1607143 0.0927884 0.2624453), wk = 0.0022883 k( 168) = ( 0.1553571 0.0896955 0.2536972), wk = 0.0022883 k( 169) = ( 0.1500000 0.0866025 0.2449490), wk = 0.0022883 k( 170) = ( 0.1446429 0.0835096 0.2362008), wk = 0.0022883 k( 171) = ( 0.1392857 0.0804166 0.2274526), wk = 0.0022883 k( 172) = ( 0.1339286 0.0773237 0.2187044), wk = 0.0022883 k( 173) = ( 0.1285714 0.0742307 0.2099563), wk = 0.0022883 k( 174) = ( 0.1232143 0.0711378 0.2012081), wk = 0.0022883 k( 175) = ( 0.1178571 0.0680449 0.1924599), wk = 0.0022883 k( 176) = ( 0.1125000 0.0649519 0.1837117), wk = 0.0022883 k( 177) = ( 0.1071429 0.0618590 0.1749635), wk = 0.0022883 k( 178) = ( 0.1017857 0.0587660 0.1662154), wk = 0.0022883 k( 179) = ( 0.0964286 0.0556731 0.1574672), wk = 0.0022883 k( 180) = ( 0.0910714 0.0525801 0.1487190), wk = 0.0022883 k( 181) = ( 0.0857143 0.0494872 0.1399708), wk = 0.0022883 k( 182) = ( 0.0803571 0.0463942 0.1312227), wk = 0.0022883 k( 183) = ( 0.0750000 0.0433013 0.1224745), wk = 0.0022883 k( 184) = ( 0.0696429 0.0402083 0.1137263), wk = 0.0022883 k( 185) = ( 0.0642857 0.0371154 0.1049781), wk = 0.0022883 k( 186) = ( 0.0589286 0.0340224 0.0962300), wk = 0.0022883 k( 187) = ( 0.0535714 0.0309295 0.0874818), wk = 0.0022883 k( 188) = ( 0.0482143 0.0278365 0.0787336), wk = 0.0022883 k( 189) = ( 0.0428571 0.0247436 0.0699854), wk = 0.0022883 k( 190) = ( 0.0375000 0.0216506 0.0612372), wk = 0.0022883 k( 191) = ( 0.0321429 0.0185577 0.0524891), wk = 0.0022883 k( 192) = ( 0.0267857 0.0154647 0.0437409), wk = 0.0022883 k( 193) = ( 0.0214286 0.0123718 0.0349927), wk = 0.0022883 k( 194) = ( 0.0160714 0.0092788 0.0262445), wk = 0.0022883 k( 195) = ( 0.0107143 0.0061859 0.0174964), wk = 0.0022883 k( 196) = ( 0.0053571 0.0030929 0.0087482), wk = 0.0022883 k( 197) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 199) = ( 0.0087719 0.0050645 0.0035811), wk = 0.0022883 k( 200) = ( 0.0175439 0.0101290 0.0071623), wk = 0.0022883 k( 201) = ( 0.0263158 0.0151934 0.0107434), wk = 0.0022883 k( 202) = ( 0.0350877 0.0202579 0.0143245), wk = 0.0022883 k( 203) = ( 0.0438597 0.0253224 0.0179056), wk = 0.0022883 k( 204) = ( 0.0526316 0.0303869 0.0214868), wk = 0.0022883 k( 205) = ( 0.0614035 0.0354513 0.0250679), wk = 0.0022883 k( 206) = ( 0.0701754 0.0405158 0.0286490), wk = 0.0022883 k( 207) = ( 0.0789474 0.0455803 0.0322301), wk = 0.0022883 k( 208) = ( 0.0877193 0.0506448 0.0358113), wk = 0.0022883 k( 209) = ( 0.0964912 0.0557092 0.0393924), wk = 0.0022883 k( 210) = ( 0.1052632 0.0607737 0.0429735), wk = 0.0022883 k( 211) = ( 0.1140351 0.0658382 0.0465546), wk = 0.0022883 k( 212) = ( 0.1228070 0.0709027 0.0501358), wk = 0.0022883 k( 213) = ( 0.1315790 0.0759671 0.0537169), wk = 0.0022883 k( 214) = ( 0.1403509 0.0810316 0.0572980), wk = 0.0022883 k( 215) = ( 0.1491228 0.0860961 0.0608791), wk = 0.0022883 k( 216) = ( 0.1578947 0.0911606 0.0644603), wk = 0.0022883 k( 217) = ( 0.1666667 0.0962250 0.0680414), wk = 0.0022883 k( 218) = ( 0.1754386 0.1012895 0.0716225), wk = 0.0022883 k( 219) = ( 0.1842105 0.1063540 0.0752036), wk = 0.0022883 k( 220) = ( 0.1929825 0.1114185 0.0787848), wk = 0.0022883 k( 221) = ( 0.2017544 0.1164830 0.0823659), wk = 0.0022883 k( 222) = ( 0.2105263 0.1215474 0.0859470), wk = 0.0022883 k( 223) = ( 0.2192983 0.1266119 0.0895281), wk = 0.0022883 k( 224) = ( 0.2280702 0.1316764 0.0931093), wk = 0.0022883 k( 225) = ( 0.2368421 0.1367409 0.0966904), wk = 0.0022883 k( 226) = ( 0.2456140 0.1418053 0.1002715), wk = 0.0022883 k( 227) = ( 0.2543860 0.1468698 0.1038526), wk = 0.0022883 k( 228) = ( 0.2631579 0.1519343 0.1074338), wk = 0.0022883 k( 229) = ( 0.2719298 0.1569988 0.1110149), wk = 0.0022883 k( 230) = ( 0.2807018 0.1620632 0.1145960), wk = 0.0022883 k( 231) = ( 0.2894737 0.1671277 0.1181771), wk = 0.0022883 k( 232) = ( 0.2982456 0.1721922 0.1217583), wk = 0.0022883 k( 233) = ( 0.3070175 0.1772567 0.1253394), wk = 0.0022883 k( 234) = ( 0.3157895 0.1823211 0.1289205), wk = 0.0022883 k( 235) = ( 0.3245614 0.1873856 0.1325016), wk = 0.0022883 k( 236) = ( 0.3333333 0.1924501 0.1360828), wk = 0.0022883 k( 237) = ( 0.3421053 0.1975146 0.1396639), wk = 0.0022883 k( 238) = ( 0.3508772 0.2025790 0.1432450), wk = 0.0022883 k( 239) = ( 0.3596491 0.2076435 0.1468261), wk = 0.0022883 k( 240) = ( 0.3684211 0.2127080 0.1504073), wk = 0.0022883 k( 241) = ( 0.3771930 0.2177725 0.1539884), wk = 0.0022883 k( 242) = ( 0.3859649 0.2228369 0.1575695), wk = 0.0022883 k( 243) = ( 0.3947368 0.2279014 0.1611506), wk = 0.0022883 k( 244) = ( 0.4035088 0.2329659 0.1647318), wk = 0.0022883 k( 245) = ( 0.4122807 0.2380304 0.1683129), wk = 0.0022883 k( 246) = ( 0.4210526 0.2430948 0.1718940), wk = 0.0022883 k( 247) = ( 0.4298246 0.2481593 0.1754751), wk = 0.0022883 k( 248) = ( 0.4385965 0.2532238 0.1790563), wk = 0.0022883 k( 249) = ( 0.4473684 0.2582883 0.1826374), wk = 0.0022883 k( 250) = ( 0.4561404 0.2633528 0.1862185), wk = 0.0022883 k( 251) = ( 0.4649123 0.2684172 0.1897996), wk = 0.0022883 k( 252) = ( 0.4736842 0.2734817 0.1933808), wk = 0.0022883 k( 253) = ( 0.4824561 0.2785462 0.1969619), wk = 0.0022883 k( 254) = ( 0.4912281 0.2836107 0.2005430), wk = 0.0022883 k( 255) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022883 k( 256) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022883 k( 257) = ( 0.5030488 0.2798741 0.2091028), wk = 0.0022883 k( 258) = ( 0.5060976 0.2710730 0.2140814), wk = 0.0022883 k( 259) = ( 0.5091463 0.2622719 0.2190601), wk = 0.0022883 k( 260) = ( 0.5121951 0.2534709 0.2240387), wk = 0.0022883 k( 261) = ( 0.5152439 0.2446698 0.2290173), wk = 0.0022883 k( 262) = ( 0.5182927 0.2358687 0.2339960), wk = 0.0022883 k( 263) = ( 0.5213415 0.2270676 0.2389746), wk = 0.0022883 k( 264) = ( 0.5243902 0.2182666 0.2439532), wk = 0.0022883 k( 265) = ( 0.5274390 0.2094655 0.2489319), wk = 0.0022883 k( 266) = ( 0.5304878 0.2006644 0.2539105), wk = 0.0022883 k( 267) = ( 0.5335366 0.1918633 0.2588892), wk = 0.0022883 k( 268) = ( 0.5365854 0.1830623 0.2638678), wk = 0.0022883 k( 269) = ( 0.5396342 0.1742612 0.2688464), wk = 0.0022883 k( 270) = ( 0.5426829 0.1654601 0.2738251), wk = 0.0022883 k( 271) = ( 0.5457317 0.1566591 0.2788037), wk = 0.0022883 k( 272) = ( 0.5487805 0.1478580 0.2837824), wk = 0.0022883 k( 273) = ( 0.5518293 0.1390569 0.2887610), wk = 0.0022883 k( 274) = ( 0.5548781 0.1302558 0.2937396), wk = 0.0022883 k( 275) = ( 0.5579268 0.1214548 0.2987183), wk = 0.0022883 k( 276) = ( 0.5609756 0.1126537 0.3036969), wk = 0.0022883 k( 277) = ( 0.5640244 0.1038526 0.3086755), wk = 0.0022883 k( 278) = ( 0.5670732 0.0950516 0.3136542), wk = 0.0022883 k( 279) = ( 0.5701219 0.0862505 0.3186328), wk = 0.0022883 k( 280) = ( 0.5731707 0.0774494 0.3236114), wk = 0.0022883 k( 281) = ( 0.5762195 0.0686484 0.3285901), wk = 0.0022883 k( 282) = ( 0.5792683 0.0598473 0.3335687), wk = 0.0022883 k( 283) = ( 0.5823171 0.0510462 0.3385474), wk = 0.0022883 k( 284) = ( 0.5853658 0.0422451 0.3435260), wk = 0.0022883 k( 285) = ( 0.5884146 0.0334441 0.3485046), wk = 0.0022883 k( 286) = ( 0.5914634 0.0246430 0.3534833), wk = 0.0022883 k( 287) = ( 0.5945122 0.0158419 0.3584619), wk = 0.0022883 k( 288) = ( 0.5975610 0.0070409 0.3634406), wk = 0.0022883 k( 289) = ( 0.6006098 -0.0017602 0.3684192), wk = 0.0022883 k( 290) = ( 0.6036585 -0.0105613 0.3733978), wk = 0.0022883 k( 291) = ( 0.6067073 -0.0193624 0.3783765), wk = 0.0022883 k( 292) = ( 0.6097561 -0.0281634 0.3833551), wk = 0.0022883 k( 293) = ( 0.6128049 -0.0369645 0.3883337), wk = 0.0022883 k( 294) = ( 0.6158537 -0.0457656 0.3933124), wk = 0.0022883 k( 295) = ( 0.6189024 -0.0545666 0.3982910), wk = 0.0022883 k( 296) = ( 0.6219512 -0.0633677 0.4032697), wk = 0.0022883 k( 297) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022883 k( 298) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022883 k( 299) = ( 0.6197917 -0.0691618 0.4167535), wk = 0.0022883 k( 300) = ( 0.6145833 -0.0661547 0.4252586), wk = 0.0022883 k( 301) = ( 0.6093750 -0.0631477 0.4337638), wk = 0.0022883 k( 302) = ( 0.6041667 -0.0601407 0.4422690), wk = 0.0022883 k( 303) = ( 0.5989583 -0.0571336 0.4507742), wk = 0.0022883 k( 304) = ( 0.5937500 -0.0541266 0.4592793), wk = 0.0022883 k( 305) = ( 0.5885417 -0.0511196 0.4677845), wk = 0.0022883 k( 306) = ( 0.5833333 -0.0481125 0.4762897), wk = 0.0022883 k( 307) = ( 0.5781250 -0.0451055 0.4847948), wk = 0.0022883 k( 308) = ( 0.5729167 -0.0420985 0.4933000), wk = 0.0022883 k( 309) = ( 0.5677083 -0.0390914 0.5018052), wk = 0.0022883 k( 310) = ( 0.5625000 -0.0360844 0.5103104), wk = 0.0022883 k( 311) = ( 0.5572917 -0.0330774 0.5188155), wk = 0.0022883 k( 312) = ( 0.5520833 -0.0300703 0.5273207), wk = 0.0022883 k( 313) = ( 0.5468750 -0.0270633 0.5358259), wk = 0.0022883 k( 314) = ( 0.5416667 -0.0240563 0.5443310), wk = 0.0022883 k( 315) = ( 0.5364583 -0.0210492 0.5528362), wk = 0.0022883 k( 316) = ( 0.5312500 -0.0180422 0.5613414), wk = 0.0022883 k( 317) = ( 0.5260417 -0.0150352 0.5698466), wk = 0.0022883 k( 318) = ( 0.5208333 -0.0120281 0.5783518), wk = 0.0022883 k( 319) = ( 0.5156250 -0.0090211 0.5868569), wk = 0.0022883 k( 320) = ( 0.5104167 -0.0060141 0.5953621), wk = 0.0022883 k( 321) = ( 0.5052083 -0.0030070 0.6038673), wk = 0.0022883 k( 322) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022883 k( 323) = ( 0.5000000 -0.0000000 0.6123724), wk = 0.0022883 k( 324) = ( 0.5000000 0.0061420 0.6036863), wk = 0.0022883 k( 325) = ( 0.5000000 0.0122841 0.5950002), wk = 0.0022883 k( 326) = ( 0.5000000 0.0184261 0.5863140), wk = 0.0022883 k( 327) = ( 0.5000000 0.0245681 0.5776279), wk = 0.0022883 k( 328) = ( 0.5000000 0.0307101 0.5689418), wk = 0.0022883 k( 329) = ( 0.5000000 0.0368521 0.5602556), wk = 0.0022883 k( 330) = ( 0.5000000 0.0429942 0.5515695), wk = 0.0022883 k( 331) = ( 0.5000000 0.0491362 0.5428834), wk = 0.0022883 k( 332) = ( 0.5000000 0.0552782 0.5341972), wk = 0.0022883 k( 333) = ( 0.5000000 0.0614202 0.5255111), wk = 0.0022883 k( 334) = ( 0.5000000 0.0675623 0.5168250), wk = 0.0022883 k( 335) = ( 0.5000000 0.0737043 0.5081388), wk = 0.0022883 k( 336) = ( 0.5000000 0.0798463 0.4994527), wk = 0.0022883 k( 337) = ( 0.5000000 0.0859883 0.4907666), wk = 0.0022883 k( 338) = ( 0.5000000 0.0921304 0.4820804), wk = 0.0022883 k( 339) = ( 0.5000000 0.0982724 0.4733943), wk = 0.0022883 k( 340) = ( 0.5000000 0.1044144 0.4647082), wk = 0.0022883 k( 341) = ( 0.5000000 0.1105564 0.4560220), wk = 0.0022883 k( 342) = ( 0.5000000 0.1166985 0.4473359), wk = 0.0022883 k( 343) = ( 0.5000000 0.1228405 0.4386498), wk = 0.0022883 k( 344) = ( 0.5000000 0.1289825 0.4299636), wk = 0.0022883 k( 345) = ( 0.5000000 0.1351245 0.4212775), wk = 0.0022883 k( 346) = ( 0.5000000 0.1412666 0.4125914), wk = 0.0022883 k( 347) = ( 0.5000000 0.1474086 0.4039052), wk = 0.0022883 k( 348) = ( 0.5000000 0.1535506 0.3952191), wk = 0.0022883 k( 349) = ( 0.5000000 0.1596926 0.3865330), wk = 0.0022883 k( 350) = ( 0.5000000 0.1658347 0.3778468), wk = 0.0022883 k( 351) = ( 0.5000000 0.1719767 0.3691607), wk = 0.0022883 k( 352) = ( 0.5000000 0.1781187 0.3604746), wk = 0.0022883 k( 353) = ( 0.5000000 0.1842607 0.3517884), wk = 0.0022883 k( 354) = ( 0.5000000 0.1904028 0.3431023), wk = 0.0022883 k( 355) = ( 0.5000000 0.1965448 0.3344161), wk = 0.0022883 k( 356) = ( 0.5000000 0.2026868 0.3257300), wk = 0.0022883 k( 357) = ( 0.5000000 0.2088288 0.3170439), wk = 0.0022883 k( 358) = ( 0.5000000 0.2149708 0.3083578), wk = 0.0022883 k( 359) = ( 0.5000000 0.2211129 0.2996716), wk = 0.0022883 k( 360) = ( 0.5000000 0.2272549 0.2909855), wk = 0.0022883 k( 361) = ( 0.5000000 0.2333969 0.2822993), wk = 0.0022883 k( 362) = ( 0.5000000 0.2395389 0.2736132), wk = 0.0022883 k( 363) = ( 0.5000000 0.2456810 0.2649271), wk = 0.0022883 k( 364) = ( 0.5000000 0.2518230 0.2562409), wk = 0.0022883 k( 365) = ( 0.5000000 0.2579650 0.2475548), wk = 0.0022883 k( 366) = ( 0.5000000 0.2641070 0.2388687), wk = 0.0022883 k( 367) = ( 0.5000000 0.2702491 0.2301826), wk = 0.0022883 k( 368) = ( 0.5000000 0.2763911 0.2214964), wk = 0.0022883 k( 369) = ( 0.5000000 0.2825331 0.2128103), wk = 0.0022883 k( 370) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022883 k( 371) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0022883 k( 372) = ( 0.4969512 0.2869149 0.2140814), wk = 0.0022883 k( 373) = ( 0.4939024 0.2851547 0.2240387), wk = 0.0022883 k( 374) = ( 0.4908537 0.2833945 0.2339960), wk = 0.0022883 k( 375) = ( 0.4878049 0.2816343 0.2439532), wk = 0.0022883 k( 376) = ( 0.4847561 0.2798741 0.2539105), wk = 0.0022883 k( 377) = ( 0.4817073 0.2781139 0.2638678), wk = 0.0022883 k( 378) = ( 0.4786585 0.2763536 0.2738251), wk = 0.0022883 k( 379) = ( 0.4756098 0.2745934 0.2837823), wk = 0.0022883 k( 380) = ( 0.4725610 0.2728332 0.2937396), wk = 0.0022883 k( 381) = ( 0.4695122 0.2710730 0.3036969), wk = 0.0022883 k( 382) = ( 0.4664634 0.2693128 0.3136542), wk = 0.0022883 k( 383) = ( 0.4634146 0.2675526 0.3236115), wk = 0.0022883 k( 384) = ( 0.4603659 0.2657923 0.3335687), wk = 0.0022883 k( 385) = ( 0.4573171 0.2640321 0.3435260), wk = 0.0022883 k( 386) = ( 0.4542683 0.2622719 0.3534833), wk = 0.0022883 k( 387) = ( 0.4512195 0.2605117 0.3634406), wk = 0.0022883 k( 388) = ( 0.4481707 0.2587515 0.3733978), wk = 0.0022883 k( 389) = ( 0.4451219 0.2569913 0.3833551), wk = 0.0022883 k( 390) = ( 0.4420732 0.2552311 0.3933124), wk = 0.0022883 k( 391) = ( 0.4390244 0.2534708 0.4032697), wk = 0.0022883 k( 392) = ( 0.4359756 0.2517106 0.4132269), wk = 0.0022883 k( 393) = ( 0.4329268 0.2499504 0.4231842), wk = 0.0022883 k( 394) = ( 0.4298781 0.2481902 0.4331415), wk = 0.0022883 k( 395) = ( 0.4268293 0.2464300 0.4430987), wk = 0.0022883 k( 396) = ( 0.4237805 0.2446698 0.4530560), wk = 0.0022883 k( 397) = ( 0.4207317 0.2429096 0.4630133), wk = 0.0022883 k( 398) = ( 0.4176829 0.2411494 0.4729706), wk = 0.0022883 k( 399) = ( 0.4146341 0.2393891 0.4829279), wk = 0.0022883 k( 400) = ( 0.4115854 0.2376289 0.4928851), wk = 0.0022883 k( 401) = ( 0.4085366 0.2358687 0.5028424), wk = 0.0022883 k( 402) = ( 0.4054878 0.2341085 0.5127997), wk = 0.0022883 k( 403) = ( 0.4024390 0.2323483 0.5227570), wk = 0.0022883 k( 404) = ( 0.3993902 0.2305881 0.5327142), wk = 0.0022883 k( 405) = ( 0.3963415 0.2288278 0.5426715), wk = 0.0022883 k( 406) = ( 0.3932927 0.2270676 0.5526288), wk = 0.0022883 k( 407) = ( 0.3902439 0.2253074 0.5625861), wk = 0.0022883 k( 408) = ( 0.3871951 0.2235472 0.5725433), wk = 0.0022883 k( 409) = ( 0.3841463 0.2217870 0.5825006), wk = 0.0022883 k( 410) = ( 0.3810976 0.2200268 0.5924579), wk = 0.0022883 k( 411) = ( 0.3780488 0.2182666 0.6024152), wk = 0.0022883 k( 412) = ( 0.3750000 0.2165064 0.6123724), wk = 0.0022883 k( 413) = ( 0.6250000 -0.0721688 0.4082483), wk = 0.0022883 k( 414) = ( 0.6197917 -0.0811899 0.4082483), wk = 0.0022883 k( 415) = ( 0.6145833 -0.0902110 0.4082483), wk = 0.0022883 k( 416) = ( 0.6093750 -0.0992321 0.4082483), wk = 0.0022883 k( 417) = ( 0.6041667 -0.1082532 0.4082483), wk = 0.0022883 k( 418) = ( 0.5989583 -0.1172743 0.4082483), wk = 0.0022883 k( 419) = ( 0.5937500 -0.1262954 0.4082483), wk = 0.0022883 k( 420) = ( 0.5885417 -0.1353165 0.4082483), wk = 0.0022883 k( 421) = ( 0.5833333 -0.1443376 0.4082483), wk = 0.0022883 k( 422) = ( 0.5781250 -0.1533587 0.4082483), wk = 0.0022883 k( 423) = ( 0.5729167 -0.1623798 0.4082483), wk = 0.0022883 k( 424) = ( 0.5677083 -0.1714009 0.4082483), wk = 0.0022883 k( 425) = ( 0.5625000 -0.1804220 0.4082483), wk = 0.0022883 k( 426) = ( 0.5572917 -0.1894431 0.4082483), wk = 0.0022883 k( 427) = ( 0.5520833 -0.1984641 0.4082483), wk = 0.0022883 k( 428) = ( 0.5468750 -0.2074853 0.4082483), wk = 0.0022883 k( 429) = ( 0.5416667 -0.2165064 0.4082483), wk = 0.0022883 k( 430) = ( 0.5364583 -0.2255274 0.4082483), wk = 0.0022883 k( 431) = ( 0.5312500 -0.2345485 0.4082483), wk = 0.0022883 k( 432) = ( 0.5260417 -0.2435697 0.4082483), wk = 0.0022883 k( 433) = ( 0.5208333 -0.2525907 0.4082483), wk = 0.0022883 k( 434) = ( 0.5156250 -0.2616118 0.4082483), wk = 0.0022883 k( 435) = ( 0.5104167 -0.2706329 0.4082483), wk = 0.0022883 k( 436) = ( 0.5052083 -0.2796540 0.4082483), wk = 0.0022883 k( 437) = ( 0.5000000 -0.2886751 0.4082483), wk = 0.0022883 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 2) = ( 0.0075758 -0.0000000 0.0075758), wk = 0.0022883 k( 3) = ( 0.0151515 -0.0000000 0.0151515), wk = 0.0022883 k( 4) = ( 0.0227273 0.0000000 0.0227273), wk = 0.0022883 k( 5) = ( 0.0303030 0.0000000 0.0303030), wk = 0.0022883 k( 6) = ( 0.0378788 -0.0000000 0.0378788), wk = 0.0022883 k( 7) = ( 0.0454546 -0.0000000 0.0454546), wk = 0.0022883 k( 8) = ( 0.0530303 -0.0000000 0.0530303), wk = 0.0022883 k( 9) = ( 0.0606061 0.0000000 0.0606061), wk = 0.0022883 k( 10) = ( 0.0681818 -0.0000000 0.0681818), wk = 0.0022883 k( 11) = ( 0.0757576 -0.0000000 0.0757576), wk = 0.0022883 k( 12) = ( 0.0833333 -0.0000000 0.0833333), wk = 0.0022883 k( 13) = ( 0.0909091 -0.0000000 0.0909091), wk = 0.0022883 k( 14) = ( 0.0984848 -0.0000000 0.0984849), wk = 0.0022883 k( 15) = ( 0.1060606 -0.0000000 0.1060606), wk = 0.0022883 k( 16) = ( 0.1136364 -0.0000000 0.1136364), wk = 0.0022883 k( 17) = ( 0.1212121 0.0000000 0.1212121), wk = 0.0022883 k( 18) = ( 0.1287879 -0.0000000 0.1287879), wk = 0.0022883 k( 19) = ( 0.1363636 -0.0000000 0.1363636), wk = 0.0022883 k( 20) = ( 0.1439394 -0.0000000 0.1439394), wk = 0.0022883 k( 21) = ( 0.1515151 -0.0000000 0.1515152), wk = 0.0022883 k( 22) = ( 0.1590909 -0.0000000 0.1590909), wk = 0.0022883 k( 23) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0022883 k( 24) = ( 0.1742424 -0.0000000 0.1742424), wk = 0.0022883 k( 25) = ( 0.1818182 -0.0000000 0.1818182), wk = 0.0022883 k( 26) = ( 0.1893939 -0.0000000 0.1893939), wk = 0.0022883 k( 27) = ( 0.1969697 -0.0000000 0.1969697), wk = 0.0022883 k( 28) = ( 0.2045454 -0.0000000 0.2045455), wk = 0.0022883 k( 29) = ( 0.2121212 -0.0000000 0.2121212), wk = 0.0022883 k( 30) = ( 0.2196970 -0.0000000 0.2196970), wk = 0.0022883 k( 31) = ( 0.2272727 -0.0000000 0.2272727), wk = 0.0022883 k( 32) = ( 0.2348485 -0.0000000 0.2348485), wk = 0.0022883 k( 33) = ( 0.2424242 0.0000000 0.2424242), wk = 0.0022883 k( 34) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0022883 k( 35) = ( 0.2575758 -0.0000000 0.2575758), wk = 0.0022883 k( 36) = ( 0.2651515 0.0000000 0.2651515), wk = 0.0022883 k( 37) = ( 0.2727273 0.0000000 0.2727273), wk = 0.0022883 k( 38) = ( 0.2803030 -0.0000000 0.2803030), wk = 0.0022883 k( 39) = ( 0.2878788 0.0000000 0.2878788), wk = 0.0022883 k( 40) = ( 0.2954545 -0.0000000 0.2954546), wk = 0.0022883 k( 41) = ( 0.3030303 -0.0000000 0.3030303), wk = 0.0022883 k( 42) = ( 0.3106061 0.0000000 0.3106061), wk = 0.0022883 k( 43) = ( 0.3181818 -0.0000000 0.3181818), wk = 0.0022883 k( 44) = ( 0.3257576 0.0000000 0.3257576), wk = 0.0022883 k( 45) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0022883 k( 46) = ( 0.3409091 -0.0000000 0.3409091), wk = 0.0022883 k( 47) = ( 0.3484849 -0.0000000 0.3484849), wk = 0.0022883 k( 48) = ( 0.3560606 -0.0000000 0.3560606), wk = 0.0022883 k( 49) = ( 0.3636364 -0.0000000 0.3636364), wk = 0.0022883 k( 50) = ( 0.3712121 -0.0000000 0.3712121), wk = 0.0022883 k( 51) = ( 0.3787879 -0.0000000 0.3787879), wk = 0.0022883 k( 52) = ( 0.3863636 -0.0000000 0.3863636), wk = 0.0022883 k( 53) = ( 0.3939394 -0.0000000 0.3939394), wk = 0.0022883 k( 54) = ( 0.4015151 -0.0000000 0.4015151), wk = 0.0022883 k( 55) = ( 0.4090909 -0.0000000 0.4090909), wk = 0.0022883 k( 56) = ( 0.4166667 -0.0000000 0.4166667), wk = 0.0022883 k( 57) = ( 0.4242424 -0.0000000 0.4242424), wk = 0.0022883 k( 58) = ( 0.4318182 -0.0000000 0.4318182), wk = 0.0022883 k( 59) = ( 0.4393939 -0.0000000 0.4393939), wk = 0.0022883 k( 60) = ( 0.4469697 -0.0000000 0.4469697), wk = 0.0022883 k( 61) = ( 0.4545455 -0.0000000 0.4545455), wk = 0.0022883 k( 62) = ( 0.4621212 -0.0000000 0.4621212), wk = 0.0022883 k( 63) = ( 0.4696970 -0.0000000 0.4696970), wk = 0.0022883 k( 64) = ( 0.4772727 -0.0000000 0.4772727), wk = 0.0022883 k( 65) = ( 0.4848485 0.0000000 0.4848485), wk = 0.0022883 k( 66) = ( 0.4924242 -0.0000000 0.4924242), wk = 0.0022883 k( 67) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022883 k( 68) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022883 k( 69) = ( 0.5000000 0.0075758 0.5075758), wk = 0.0022883 k( 70) = ( 0.5000000 0.0151515 0.5151515), wk = 0.0022883 k( 71) = ( 0.5000000 0.0227273 0.5227273), wk = 0.0022883 k( 72) = ( 0.5000000 0.0303030 0.5303030), wk = 0.0022883 k( 73) = ( 0.5000000 0.0378788 0.5378788), wk = 0.0022883 k( 74) = ( 0.5000000 0.0454546 0.5454545), wk = 0.0022883 k( 75) = ( 0.5000000 0.0530303 0.5530303), wk = 0.0022883 k( 76) = ( 0.5000000 0.0606061 0.5606061), wk = 0.0022883 k( 77) = ( 0.5000000 0.0681818 0.5681818), wk = 0.0022883 k( 78) = ( 0.5000000 0.0757576 0.5757576), wk = 0.0022883 k( 79) = ( 0.5000000 0.0833333 0.5833333), wk = 0.0022883 k( 80) = ( 0.5000000 0.0909091 0.5909091), wk = 0.0022883 k( 81) = ( 0.5000000 0.0984848 0.5984849), wk = 0.0022883 k( 82) = ( 0.5000000 0.1060606 0.6060606), wk = 0.0022883 k( 83) = ( 0.5000000 0.1136364 0.6136364), wk = 0.0022883 k( 84) = ( 0.5000000 0.1212121 0.6212121), wk = 0.0022883 k( 85) = ( 0.5000000 0.1287879 0.6287879), wk = 0.0022883 k( 86) = ( 0.5000000 0.1363636 0.6363636), wk = 0.0022883 k( 87) = ( 0.5000000 0.1439394 0.6439394), wk = 0.0022883 k( 88) = ( 0.5000000 0.1515151 0.6515152), wk = 0.0022883 k( 89) = ( 0.5000000 0.1590909 0.6590909), wk = 0.0022883 k( 90) = ( 0.5000000 0.1666667 0.6666667), wk = 0.0022883 k( 91) = ( 0.5000000 0.1742424 0.6742424), wk = 0.0022883 k( 92) = ( 0.5000000 0.1818182 0.6818182), wk = 0.0022883 k( 93) = ( 0.5000000 0.1893939 0.6893939), wk = 0.0022883 k( 94) = ( 0.5000000 0.1969697 0.6969697), wk = 0.0022883 k( 95) = ( 0.5000000 0.2045454 0.7045455), wk = 0.0022883 k( 96) = ( 0.5000000 0.2121212 0.7121212), wk = 0.0022883 k( 97) = ( 0.5000000 0.2196970 0.7196970), wk = 0.0022883 k( 98) = ( 0.5000000 0.2272727 0.7272727), wk = 0.0022883 k( 99) = ( 0.5000000 0.2348485 0.7348485), wk = 0.0022883 k( 100) = ( 0.5000000 0.2424242 0.7424242), wk = 0.0022883 k( 101) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022883 k( 102) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022883 k( 103) = ( 0.4947917 0.2552083 0.7500000), wk = 0.0022883 k( 104) = ( 0.4895833 0.2604167 0.7500000), wk = 0.0022883 k( 105) = ( 0.4843750 0.2656250 0.7500000), wk = 0.0022883 k( 106) = ( 0.4791667 0.2708333 0.7500000), wk = 0.0022883 k( 107) = ( 0.4739583 0.2760417 0.7500000), wk = 0.0022883 k( 108) = ( 0.4687500 0.2812500 0.7500000), wk = 0.0022883 k( 109) = ( 0.4635417 0.2864583 0.7500000), wk = 0.0022883 k( 110) = ( 0.4583333 0.2916667 0.7500000), wk = 0.0022883 k( 111) = ( 0.4531250 0.2968750 0.7500000), wk = 0.0022883 k( 112) = ( 0.4479167 0.3020833 0.7500000), wk = 0.0022883 k( 113) = ( 0.4427083 0.3072917 0.7500000), wk = 0.0022883 k( 114) = ( 0.4375000 0.3125000 0.7500000), wk = 0.0022883 k( 115) = ( 0.4322917 0.3177083 0.7500000), wk = 0.0022883 k( 116) = ( 0.4270833 0.3229167 0.7500000), wk = 0.0022883 k( 117) = ( 0.4218750 0.3281250 0.7500000), wk = 0.0022883 k( 118) = ( 0.4166667 0.3333333 0.7500000), wk = 0.0022883 k( 119) = ( 0.4114583 0.3385417 0.7500000), wk = 0.0022883 k( 120) = ( 0.4062500 0.3437500 0.7500000), wk = 0.0022883 k( 121) = ( 0.4010417 0.3489583 0.7500000), wk = 0.0022883 k( 122) = ( 0.3958333 0.3541667 0.7500000), wk = 0.0022883 k( 123) = ( 0.3906250 0.3593750 0.7500000), wk = 0.0022883 k( 124) = ( 0.3854167 0.3645833 0.7500000), wk = 0.0022883 k( 125) = ( 0.3802083 0.3697917 0.7500000), wk = 0.0022883 k( 126) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022883 k( 127) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022883 k( 128) = ( 0.3696429 0.3696429 0.7392857), wk = 0.0022883 k( 129) = ( 0.3642857 0.3642857 0.7285714), wk = 0.0022883 k( 130) = ( 0.3589286 0.3589286 0.7178571), wk = 0.0022883 k( 131) = ( 0.3535714 0.3535714 0.7071429), wk = 0.0022883 k( 132) = ( 0.3482143 0.3482143 0.6964286), wk = 0.0022883 k( 133) = ( 0.3428571 0.3428571 0.6857143), wk = 0.0022883 k( 134) = ( 0.3375000 0.3375000 0.6750000), wk = 0.0022883 k( 135) = ( 0.3321429 0.3321429 0.6642857), wk = 0.0022883 k( 136) = ( 0.3267857 0.3267857 0.6535714), wk = 0.0022883 k( 137) = ( 0.3214286 0.3214286 0.6428571), wk = 0.0022883 k( 138) = ( 0.3160714 0.3160714 0.6321429), wk = 0.0022883 k( 139) = ( 0.3107143 0.3107143 0.6214286), wk = 0.0022883 k( 140) = ( 0.3053571 0.3053571 0.6107143), wk = 0.0022883 k( 141) = ( 0.3000000 0.3000000 0.6000000), wk = 0.0022883 k( 142) = ( 0.2946429 0.2946429 0.5892857), wk = 0.0022883 k( 143) = ( 0.2892857 0.2892857 0.5785714), wk = 0.0022883 k( 144) = ( 0.2839286 0.2839286 0.5678571), wk = 0.0022883 k( 145) = ( 0.2785714 0.2785714 0.5571429), wk = 0.0022883 k( 146) = ( 0.2732143 0.2732143 0.5464286), wk = 0.0022883 k( 147) = ( 0.2678571 0.2678571 0.5357143), wk = 0.0022883 k( 148) = ( 0.2625000 0.2625000 0.5250000), wk = 0.0022883 k( 149) = ( 0.2571429 0.2571429 0.5142857), wk = 0.0022883 k( 150) = ( 0.2517857 0.2517857 0.5035714), wk = 0.0022883 k( 151) = ( 0.2464286 0.2464286 0.4928571), wk = 0.0022883 k( 152) = ( 0.2410714 0.2410714 0.4821429), wk = 0.0022883 k( 153) = ( 0.2357143 0.2357143 0.4714286), wk = 0.0022883 k( 154) = ( 0.2303571 0.2303571 0.4607143), wk = 0.0022883 k( 155) = ( 0.2250000 0.2250000 0.4500000), wk = 0.0022883 k( 156) = ( 0.2196429 0.2196429 0.4392857), wk = 0.0022883 k( 157) = ( 0.2142857 0.2142857 0.4285714), wk = 0.0022883 k( 158) = ( 0.2089286 0.2089286 0.4178571), wk = 0.0022883 k( 159) = ( 0.2035714 0.2035714 0.4071429), wk = 0.0022883 k( 160) = ( 0.1982143 0.1982143 0.3964286), wk = 0.0022883 k( 161) = ( 0.1928571 0.1928571 0.3857143), wk = 0.0022883 k( 162) = ( 0.1875000 0.1875000 0.3750000), wk = 0.0022883 k( 163) = ( 0.1821429 0.1821429 0.3642857), wk = 0.0022883 k( 164) = ( 0.1767857 0.1767857 0.3535714), wk = 0.0022883 k( 165) = ( 0.1714286 0.1714286 0.3428571), wk = 0.0022883 k( 166) = ( 0.1660714 0.1660714 0.3321429), wk = 0.0022883 k( 167) = ( 0.1607143 0.1607143 0.3214286), wk = 0.0022883 k( 168) = ( 0.1553571 0.1553571 0.3107143), wk = 0.0022883 k( 169) = ( 0.1500000 0.1500000 0.3000000), wk = 0.0022883 k( 170) = ( 0.1446429 0.1446429 0.2892857), wk = 0.0022883 k( 171) = ( 0.1392857 0.1392857 0.2785714), wk = 0.0022883 k( 172) = ( 0.1339286 0.1339286 0.2678571), wk = 0.0022883 k( 173) = ( 0.1285714 0.1285714 0.2571429), wk = 0.0022883 k( 174) = ( 0.1232143 0.1232143 0.2464286), wk = 0.0022883 k( 175) = ( 0.1178571 0.1178571 0.2357143), wk = 0.0022883 k( 176) = ( 0.1125000 0.1125000 0.2250000), wk = 0.0022883 k( 177) = ( 0.1071429 0.1071429 0.2142857), wk = 0.0022883 k( 178) = ( 0.1017857 0.1017857 0.2035714), wk = 0.0022883 k( 179) = ( 0.0964286 0.0964286 0.1928571), wk = 0.0022883 k( 180) = ( 0.0910714 0.0910714 0.1821429), wk = 0.0022883 k( 181) = ( 0.0857143 0.0857143 0.1714286), wk = 0.0022883 k( 182) = ( 0.0803571 0.0803571 0.1607143), wk = 0.0022883 k( 183) = ( 0.0750000 0.0750000 0.1500000), wk = 0.0022883 k( 184) = ( 0.0696429 0.0696429 0.1392857), wk = 0.0022883 k( 185) = ( 0.0642857 0.0642857 0.1285714), wk = 0.0022883 k( 186) = ( 0.0589286 0.0589286 0.1178571), wk = 0.0022883 k( 187) = ( 0.0535714 0.0535714 0.1071429), wk = 0.0022883 k( 188) = ( 0.0482143 0.0482143 0.0964286), wk = 0.0022883 k( 189) = ( 0.0428571 0.0428571 0.0857143), wk = 0.0022883 k( 190) = ( 0.0375000 0.0375000 0.0750000), wk = 0.0022883 k( 191) = ( 0.0321429 0.0321429 0.0642857), wk = 0.0022883 k( 192) = ( 0.0267857 0.0267857 0.0535714), wk = 0.0022883 k( 193) = ( 0.0214286 0.0214286 0.0428571), wk = 0.0022883 k( 194) = ( 0.0160714 0.0160714 0.0321429), wk = 0.0022883 k( 195) = ( 0.0107143 0.0107143 0.0214286), wk = 0.0022883 k( 196) = ( 0.0053571 0.0053571 0.0107143), wk = 0.0022883 k( 197) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 198) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022883 k( 199) = ( 0.0087719 0.0087719 0.0087719), wk = 0.0022883 k( 200) = ( 0.0175439 0.0175439 0.0175439), wk = 0.0022883 k( 201) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0022883 k( 202) = ( 0.0350877 0.0350877 0.0350877), wk = 0.0022883 k( 203) = ( 0.0438597 0.0438597 0.0438597), wk = 0.0022883 k( 204) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0022883 k( 205) = ( 0.0614035 0.0614035 0.0614035), wk = 0.0022883 k( 206) = ( 0.0701754 0.0701754 0.0701754), wk = 0.0022883 k( 207) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0022883 k( 208) = ( 0.0877193 0.0877193 0.0877193), wk = 0.0022883 k( 209) = ( 0.0964912 0.0964912 0.0964912), wk = 0.0022883 k( 210) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0022883 k( 211) = ( 0.1140351 0.1140351 0.1140351), wk = 0.0022883 k( 212) = ( 0.1228070 0.1228070 0.1228070), wk = 0.0022883 k( 213) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0022883 k( 214) = ( 0.1403509 0.1403509 0.1403509), wk = 0.0022883 k( 215) = ( 0.1491228 0.1491228 0.1491228), wk = 0.0022883 k( 216) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0022883 k( 217) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0022883 k( 218) = ( 0.1754386 0.1754386 0.1754386), wk = 0.0022883 k( 219) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0022883 k( 220) = ( 0.1929825 0.1929825 0.1929825), wk = 0.0022883 k( 221) = ( 0.2017544 0.2017544 0.2017544), wk = 0.0022883 k( 222) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0022883 k( 223) = ( 0.2192983 0.2192983 0.2192983), wk = 0.0022883 k( 224) = ( 0.2280702 0.2280702 0.2280702), wk = 0.0022883 k( 225) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0022883 k( 226) = ( 0.2456140 0.2456140 0.2456140), wk = 0.0022883 k( 227) = ( 0.2543860 0.2543860 0.2543860), wk = 0.0022883 k( 228) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0022883 k( 229) = ( 0.2719298 0.2719298 0.2719298), wk = 0.0022883 k( 230) = ( 0.2807018 0.2807018 0.2807018), wk = 0.0022883 k( 231) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0022883 k( 232) = ( 0.2982456 0.2982456 0.2982456), wk = 0.0022883 k( 233) = ( 0.3070175 0.3070175 0.3070175), wk = 0.0022883 k( 234) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0022883 k( 235) = ( 0.3245614 0.3245614 0.3245614), wk = 0.0022883 k( 236) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0022883 k( 237) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0022883 k( 238) = ( 0.3508772 0.3508772 0.3508772), wk = 0.0022883 k( 239) = ( 0.3596491 0.3596491 0.3596491), wk = 0.0022883 k( 240) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0022883 k( 241) = ( 0.3771930 0.3771930 0.3771930), wk = 0.0022883 k( 242) = ( 0.3859649 0.3859649 0.3859649), wk = 0.0022883 k( 243) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0022883 k( 244) = ( 0.4035088 0.4035088 0.4035088), wk = 0.0022883 k( 245) = ( 0.4122807 0.4122807 0.4122807), wk = 0.0022883 k( 246) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0022883 k( 247) = ( 0.4298246 0.4298246 0.4298246), wk = 0.0022883 k( 248) = ( 0.4385965 0.4385965 0.4385965), wk = 0.0022883 k( 249) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0022883 k( 250) = ( 0.4561404 0.4561404 0.4561404), wk = 0.0022883 k( 251) = ( 0.4649123 0.4649123 0.4649123), wk = 0.0022883 k( 252) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0022883 k( 253) = ( 0.4824561 0.4824561 0.4824561), wk = 0.0022883 k( 254) = ( 0.4912281 0.4912281 0.4912281), wk = 0.0022883 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022883 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022883 k( 257) = ( 0.5030488 0.4939024 0.5030488), wk = 0.0022883 k( 258) = ( 0.5060976 0.4878049 0.5060976), wk = 0.0022883 k( 259) = ( 0.5091463 0.4817073 0.5091463), wk = 0.0022883 k( 260) = ( 0.5121951 0.4756098 0.5121951), wk = 0.0022883 k( 261) = ( 0.5152439 0.4695122 0.5152439), wk = 0.0022883 k( 262) = ( 0.5182927 0.4634146 0.5182927), wk = 0.0022883 k( 263) = ( 0.5213415 0.4573171 0.5213415), wk = 0.0022883 k( 264) = ( 0.5243902 0.4512195 0.5243902), wk = 0.0022883 k( 265) = ( 0.5274390 0.4451220 0.5274390), wk = 0.0022883 k( 266) = ( 0.5304878 0.4390244 0.5304878), wk = 0.0022883 k( 267) = ( 0.5335366 0.4329268 0.5335366), wk = 0.0022883 k( 268) = ( 0.5365854 0.4268293 0.5365854), wk = 0.0022883 k( 269) = ( 0.5396342 0.4207317 0.5396342), wk = 0.0022883 k( 270) = ( 0.5426829 0.4146341 0.5426829), wk = 0.0022883 k( 271) = ( 0.5457317 0.4085366 0.5457317), wk = 0.0022883 k( 272) = ( 0.5487805 0.4024390 0.5487805), wk = 0.0022883 k( 273) = ( 0.5518293 0.3963415 0.5518293), wk = 0.0022883 k( 274) = ( 0.5548781 0.3902439 0.5548781), wk = 0.0022883 k( 275) = ( 0.5579268 0.3841463 0.5579268), wk = 0.0022883 k( 276) = ( 0.5609756 0.3780488 0.5609756), wk = 0.0022883 k( 277) = ( 0.5640244 0.3719512 0.5640244), wk = 0.0022883 k( 278) = ( 0.5670732 0.3658537 0.5670732), wk = 0.0022883 k( 279) = ( 0.5701219 0.3597561 0.5701220), wk = 0.0022883 k( 280) = ( 0.5731707 0.3536585 0.5731707), wk = 0.0022883 k( 281) = ( 0.5762195 0.3475610 0.5762195), wk = 0.0022883 k( 282) = ( 0.5792683 0.3414634 0.5792683), wk = 0.0022883 k( 283) = ( 0.5823171 0.3353659 0.5823171), wk = 0.0022883 k( 284) = ( 0.5853658 0.3292683 0.5853658), wk = 0.0022883 k( 285) = ( 0.5884146 0.3231707 0.5884146), wk = 0.0022883 k( 286) = ( 0.5914634 0.3170732 0.5914634), wk = 0.0022883 k( 287) = ( 0.5945122 0.3109756 0.5945122), wk = 0.0022883 k( 288) = ( 0.5975610 0.3048781 0.5975610), wk = 0.0022883 k( 289) = ( 0.6006098 0.2987805 0.6006098), wk = 0.0022883 k( 290) = ( 0.6036585 0.2926829 0.6036585), wk = 0.0022883 k( 291) = ( 0.6067073 0.2865854 0.6067073), wk = 0.0022883 k( 292) = ( 0.6097561 0.2804878 0.6097561), wk = 0.0022883 k( 293) = ( 0.6128049 0.2743902 0.6128049), wk = 0.0022883 k( 294) = ( 0.6158537 0.2682927 0.6158537), wk = 0.0022883 k( 295) = ( 0.6189024 0.2621951 0.6189024), wk = 0.0022883 k( 296) = ( 0.6219512 0.2560976 0.6219512), wk = 0.0022883 k( 297) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022883 k( 298) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022883 k( 299) = ( 0.6197917 0.2500000 0.6302083), wk = 0.0022883 k( 300) = ( 0.6145833 0.2500000 0.6354167), wk = 0.0022883 k( 301) = ( 0.6093750 0.2500000 0.6406250), wk = 0.0022883 k( 302) = ( 0.6041667 0.2500000 0.6458333), wk = 0.0022883 k( 303) = ( 0.5989583 0.2500000 0.6510417), wk = 0.0022883 k( 304) = ( 0.5937500 0.2500000 0.6562500), wk = 0.0022883 k( 305) = ( 0.5885417 0.2500000 0.6614583), wk = 0.0022883 k( 306) = ( 0.5833333 0.2500000 0.6666667), wk = 0.0022883 k( 307) = ( 0.5781250 0.2500000 0.6718750), wk = 0.0022883 k( 308) = ( 0.5729167 0.2500000 0.6770833), wk = 0.0022883 k( 309) = ( 0.5677083 0.2500000 0.6822917), wk = 0.0022883 k( 310) = ( 0.5625000 0.2500000 0.6875000), wk = 0.0022883 k( 311) = ( 0.5572917 0.2500000 0.6927083), wk = 0.0022883 k( 312) = ( 0.5520833 0.2500000 0.6979167), wk = 0.0022883 k( 313) = ( 0.5468750 0.2500000 0.7031250), wk = 0.0022883 k( 314) = ( 0.5416667 0.2500000 0.7083333), wk = 0.0022883 k( 315) = ( 0.5364583 0.2500000 0.7135417), wk = 0.0022883 k( 316) = ( 0.5312500 0.2500000 0.7187500), wk = 0.0022883 k( 317) = ( 0.5260417 0.2500000 0.7239583), wk = 0.0022883 k( 318) = ( 0.5208333 0.2500000 0.7291667), wk = 0.0022883 k( 319) = ( 0.5156250 0.2500000 0.7343750), wk = 0.0022883 k( 320) = ( 0.5104167 0.2500000 0.7395833), wk = 0.0022883 k( 321) = ( 0.5052083 0.2500000 0.7447917), wk = 0.0022883 k( 322) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022883 k( 323) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0022883 k( 324) = ( 0.5000000 0.2553191 0.7446809), wk = 0.0022883 k( 325) = ( 0.5000000 0.2606383 0.7393617), wk = 0.0022883 k( 326) = ( 0.5000000 0.2659574 0.7340426), wk = 0.0022883 k( 327) = ( 0.5000000 0.2712766 0.7287234), wk = 0.0022883 k( 328) = ( 0.5000000 0.2765957 0.7234043), wk = 0.0022883 k( 329) = ( 0.5000000 0.2819149 0.7180851), wk = 0.0022883 k( 330) = ( 0.5000000 0.2872340 0.7127660), wk = 0.0022883 k( 331) = ( 0.5000000 0.2925532 0.7074468), wk = 0.0022883 k( 332) = ( 0.5000000 0.2978723 0.7021277), wk = 0.0022883 k( 333) = ( 0.5000000 0.3031915 0.6968085), wk = 0.0022883 k( 334) = ( 0.5000000 0.3085106 0.6914894), wk = 0.0022883 k( 335) = ( 0.5000000 0.3138298 0.6861702), wk = 0.0022883 k( 336) = ( 0.5000000 0.3191489 0.6808511), wk = 0.0022883 k( 337) = ( 0.5000000 0.3244681 0.6755319), wk = 0.0022883 k( 338) = ( 0.5000000 0.3297872 0.6702128), wk = 0.0022883 k( 339) = ( 0.5000000 0.3351064 0.6648936), wk = 0.0022883 k( 340) = ( 0.5000000 0.3404255 0.6595745), wk = 0.0022883 k( 341) = ( 0.5000000 0.3457447 0.6542553), wk = 0.0022883 k( 342) = ( 0.5000000 0.3510638 0.6489362), wk = 0.0022883 k( 343) = ( 0.5000000 0.3563830 0.6436170), wk = 0.0022883 k( 344) = ( 0.5000000 0.3617021 0.6382979), wk = 0.0022883 k( 345) = ( 0.5000000 0.3670213 0.6329787), wk = 0.0022883 k( 346) = ( 0.5000000 0.3723404 0.6276596), wk = 0.0022883 k( 347) = ( 0.5000000 0.3776596 0.6223404), wk = 0.0022883 k( 348) = ( 0.5000000 0.3829787 0.6170213), wk = 0.0022883 k( 349) = ( 0.5000000 0.3882979 0.6117021), wk = 0.0022883 k( 350) = ( 0.5000000 0.3936170 0.6063830), wk = 0.0022883 k( 351) = ( 0.5000000 0.3989362 0.6010638), wk = 0.0022883 k( 352) = ( 0.5000000 0.4042553 0.5957447), wk = 0.0022883 k( 353) = ( 0.5000000 0.4095745 0.5904255), wk = 0.0022883 k( 354) = ( 0.5000000 0.4148936 0.5851064), wk = 0.0022883 k( 355) = ( 0.5000000 0.4202128 0.5797872), wk = 0.0022883 k( 356) = ( 0.5000000 0.4255319 0.5744681), wk = 0.0022883 k( 357) = ( 0.5000000 0.4308511 0.5691489), wk = 0.0022883 k( 358) = ( 0.5000000 0.4361702 0.5638298), wk = 0.0022883 k( 359) = ( 0.5000000 0.4414894 0.5585106), wk = 0.0022883 k( 360) = ( 0.5000000 0.4468085 0.5531915), wk = 0.0022883 k( 361) = ( 0.5000000 0.4521277 0.5478723), wk = 0.0022883 k( 362) = ( 0.5000000 0.4574468 0.5425532), wk = 0.0022883 k( 363) = ( 0.5000000 0.4627660 0.5372340), wk = 0.0022883 k( 364) = ( 0.5000000 0.4680851 0.5319149), wk = 0.0022883 k( 365) = ( 0.5000000 0.4734043 0.5265957), wk = 0.0022883 k( 366) = ( 0.5000000 0.4787234 0.5212766), wk = 0.0022883 k( 367) = ( 0.5000000 0.4840426 0.5159575), wk = 0.0022883 k( 368) = ( 0.5000000 0.4893617 0.5106383), wk = 0.0022883 k( 369) = ( 0.5000000 0.4946809 0.5053192), wk = 0.0022883 k( 370) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022883 k( 371) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0022883 k( 372) = ( 0.4969512 0.4969512 0.5060976), wk = 0.0022883 k( 373) = ( 0.4939024 0.4939024 0.5121951), wk = 0.0022883 k( 374) = ( 0.4908537 0.4908537 0.5182927), wk = 0.0022883 k( 375) = ( 0.4878049 0.4878049 0.5243902), wk = 0.0022883 k( 376) = ( 0.4847561 0.4847561 0.5304878), wk = 0.0022883 k( 377) = ( 0.4817073 0.4817073 0.5365854), wk = 0.0022883 k( 378) = ( 0.4786585 0.4786585 0.5426829), wk = 0.0022883 k( 379) = ( 0.4756098 0.4756098 0.5487805), wk = 0.0022883 k( 380) = ( 0.4725610 0.4725610 0.5548781), wk = 0.0022883 k( 381) = ( 0.4695122 0.4695122 0.5609756), wk = 0.0022883 k( 382) = ( 0.4664634 0.4664634 0.5670732), wk = 0.0022883 k( 383) = ( 0.4634146 0.4634146 0.5731707), wk = 0.0022883 k( 384) = ( 0.4603659 0.4603659 0.5792683), wk = 0.0022883 k( 385) = ( 0.4573171 0.4573171 0.5853658), wk = 0.0022883 k( 386) = ( 0.4542683 0.4542683 0.5914634), wk = 0.0022883 k( 387) = ( 0.4512195 0.4512195 0.5975610), wk = 0.0022883 k( 388) = ( 0.4481707 0.4481707 0.6036585), wk = 0.0022883 k( 389) = ( 0.4451219 0.4451220 0.6097561), wk = 0.0022883 k( 390) = ( 0.4420732 0.4420732 0.6158537), wk = 0.0022883 k( 391) = ( 0.4390244 0.4390244 0.6219512), wk = 0.0022883 k( 392) = ( 0.4359756 0.4359756 0.6280488), wk = 0.0022883 k( 393) = ( 0.4329268 0.4329268 0.6341463), wk = 0.0022883 k( 394) = ( 0.4298781 0.4298781 0.6402439), wk = 0.0022883 k( 395) = ( 0.4268293 0.4268293 0.6463415), wk = 0.0022883 k( 396) = ( 0.4237805 0.4237805 0.6524390), wk = 0.0022883 k( 397) = ( 0.4207317 0.4207317 0.6585366), wk = 0.0022883 k( 398) = ( 0.4176829 0.4176829 0.6646342), wk = 0.0022883 k( 399) = ( 0.4146341 0.4146341 0.6707317), wk = 0.0022883 k( 400) = ( 0.4115854 0.4115854 0.6768293), wk = 0.0022883 k( 401) = ( 0.4085366 0.4085366 0.6829268), wk = 0.0022883 k( 402) = ( 0.4054878 0.4054878 0.6890244), wk = 0.0022883 k( 403) = ( 0.4024390 0.4024390 0.6951220), wk = 0.0022883 k( 404) = ( 0.3993902 0.3993902 0.7012195), wk = 0.0022883 k( 405) = ( 0.3963415 0.3963415 0.7073171), wk = 0.0022883 k( 406) = ( 0.3932927 0.3932927 0.7134146), wk = 0.0022883 k( 407) = ( 0.3902439 0.3902439 0.7195122), wk = 0.0022883 k( 408) = ( 0.3871951 0.3871951 0.7256098), wk = 0.0022883 k( 409) = ( 0.3841463 0.3841463 0.7317073), wk = 0.0022883 k( 410) = ( 0.3810976 0.3810976 0.7378049), wk = 0.0022883 k( 411) = ( 0.3780488 0.3780488 0.7439024), wk = 0.0022883 k( 412) = ( 0.3750000 0.3750000 0.7500000), wk = 0.0022883 k( 413) = ( 0.6250000 0.2500000 0.6250000), wk = 0.0022883 k( 414) = ( 0.6197917 0.2395833 0.6197917), wk = 0.0022883 k( 415) = ( 0.6145833 0.2291667 0.6145833), wk = 0.0022883 k( 416) = ( 0.6093750 0.2187500 0.6093750), wk = 0.0022883 k( 417) = ( 0.6041667 0.2083333 0.6041667), wk = 0.0022883 k( 418) = ( 0.5989583 0.1979167 0.5989583), wk = 0.0022883 k( 419) = ( 0.5937500 0.1875000 0.5937500), wk = 0.0022883 k( 420) = ( 0.5885417 0.1770833 0.5885417), wk = 0.0022883 k( 421) = ( 0.5833333 0.1666667 0.5833333), wk = 0.0022883 k( 422) = ( 0.5781250 0.1562500 0.5781250), wk = 0.0022883 k( 423) = ( 0.5729167 0.1458333 0.5729167), wk = 0.0022883 k( 424) = ( 0.5677083 0.1354167 0.5677083), wk = 0.0022883 k( 425) = ( 0.5625000 0.1250000 0.5625000), wk = 0.0022883 k( 426) = ( 0.5572917 0.1145833 0.5572917), wk = 0.0022883 k( 427) = ( 0.5520833 0.1041667 0.5520833), wk = 0.0022883 k( 428) = ( 0.5468750 0.0937500 0.5468750), wk = 0.0022883 k( 429) = ( 0.5416667 0.0833333 0.5416667), wk = 0.0022883 k( 430) = ( 0.5364583 0.0729167 0.5364583), wk = 0.0022883 k( 431) = ( 0.5312500 0.0625000 0.5312500), wk = 0.0022883 k( 432) = ( 0.5260417 0.0520833 0.5260417), wk = 0.0022883 k( 433) = ( 0.5208333 0.0416667 0.5208333), wk = 0.0022883 k( 434) = ( 0.5156250 0.0312500 0.5156250), wk = 0.0022883 k( 435) = ( 0.5104167 0.0208333 0.5104167), wk = 0.0022883 k( 436) = ( 0.5052083 0.0104167 0.5052083), wk = 0.0022883 k( 437) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0022883 Dense grid: 10489 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8873 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 64, 14) NL pseudopotentials 0.01 Mb ( 32, 20) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 292) G-vector shells 0.00 Mb ( 122) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 64, 56) Each subspace H/S matrix 0.00 Mb ( 14, 14) Each matrix 0.01 Mb ( 20, 2, 14) The potential is recalculated from file : ./ZrH2.save/charge-density.dat Starting wfc are 22 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.7 secs Computing kpt #: 2 total cpu time spent up to now is 0.8 secs Computing kpt #: 3 total cpu time spent up to now is 0.9 secs Computing kpt #: 4 total cpu time spent up to now is 0.9 secs Computing kpt #: 5 total cpu time spent up to now is 0.9 secs Computing kpt #: 6 total cpu time spent up to now is 1.0 secs Computing kpt #: 7 total cpu time spent up to now is 1.0 secs Computing kpt #: 8 total cpu time spent up to now is 1.0 secs Computing kpt #: 9 total cpu time spent up to now is 1.1 secs Computing kpt #: 10 total cpu time spent up to now is 1.1 secs Computing kpt #: 11 total cpu time spent up to now is 1.1 secs Computing kpt #: 12 total cpu time spent up to now is 1.2 secs Computing kpt #: 13 total cpu time spent up to now is 1.2 secs Computing kpt #: 14 total cpu time spent up to now is 1.2 secs Computing kpt #: 15 total cpu time spent up to now is 1.3 secs Computing kpt #: 16 total cpu time spent up to now is 1.3 secs Computing kpt #: 17 total cpu time spent up to now is 1.3 secs Computing kpt #: 18 total cpu time spent up to now is 1.4 secs Computing kpt #: 19 total cpu time spent up to now is 1.4 secs Computing kpt #: 20 total cpu time spent up to now is 1.5 secs Computing kpt #: 21 total cpu time spent up to now is 1.5 secs Computing kpt #: 22 total cpu time spent up to now is 1.5 secs Computing kpt #: 23 total cpu time spent up to now is 1.6 secs Computing kpt #: 24 total cpu time spent up to now is 1.6 secs Computing kpt #: 25 total cpu time spent up to now is 1.6 secs Computing kpt #: 26 total cpu time spent up to now is 1.7 secs Computing kpt #: 27 total cpu time spent up to now is 1.7 secs Computing kpt #: 28 total cpu time spent up to now is 1.8 secs Computing kpt #: 29 total cpu time spent up to now is 1.8 secs Computing kpt #: 30 total cpu time spent up to now is 1.8 secs Computing kpt #: 31 total cpu time spent up to now is 1.9 secs Computing kpt #: 32 total cpu time spent up to now is 1.9 secs Computing kpt #: 33 total cpu time spent up to now is 1.9 secs Computing kpt #: 34 total cpu time spent up to now is 2.0 secs Computing kpt #: 35 total cpu time spent up to now is 2.0 secs Computing kpt #: 36 total cpu time spent up to now is 2.0 secs Computing kpt #: 37 total cpu time spent up to now is 2.1 secs Computing kpt #: 38 total cpu time spent up to now is 2.1 secs Computing kpt #: 39 total cpu time spent up to now is 2.2 secs Computing kpt #: 40 total cpu time spent up to now is 2.2 secs Computing kpt #: 41 total cpu time spent up to now is 2.2 secs Computing kpt #: 42 total cpu time spent up to now is 2.3 secs Computing kpt #: 43 total cpu time spent up to now is 2.3 secs Computing kpt #: 44 total cpu time spent up to now is 2.4 secs Computing kpt #: 45 total cpu time spent up to now is 2.4 secs Computing kpt #: 46 total cpu time spent up to now is 2.5 secs Computing kpt #: 47 total cpu time spent up to now is 2.5 secs Computing kpt #: 48 total cpu time spent up to now is 2.6 secs Computing kpt #: 49 total cpu time spent up to now is 2.7 secs Computing kpt #: 50 total cpu time spent up to now is 2.7 secs Computing kpt #: 51 total cpu time spent up to now is 2.8 secs Computing kpt #: 52 total cpu time spent up to now is 2.9 secs Computing kpt #: 53 total cpu time spent up to now is 3.0 secs Computing kpt #: 54 total cpu time spent up to now is 3.1 secs Computing kpt #: 55 total cpu time spent up to now is 3.2 secs Computing kpt #: 56 total cpu time spent up to now is 3.2 secs Computing kpt #: 57 total cpu time spent up to now is 3.3 secs Computing kpt #: 58 total cpu time spent up to now is 3.4 secs Computing kpt #: 59 total cpu time spent up to now is 3.5 secs Computing kpt #: 60 total cpu time spent up to now is 3.5 secs Computing kpt #: 61 total cpu time spent up to now is 3.6 secs Computing kpt #: 62 total cpu time spent up to now is 3.7 secs Computing kpt #: 63 total cpu time spent up to now is 3.7 secs Computing kpt #: 64 total cpu time spent up to now is 3.8 secs Computing kpt #: 65 total cpu time spent up to now is 3.9 secs Computing kpt #: 66 total cpu time spent up to now is 4.0 secs Computing kpt #: 67 total cpu time spent up to now is 4.0 secs Computing kpt #: 68 total cpu time spent up to now is 4.1 secs Computing kpt #: 69 total cpu time spent up to now is 4.2 secs Computing kpt #: 70 total cpu time spent up to now is 4.3 secs Computing kpt #: 71 total cpu time spent up to now is 4.3 secs Computing kpt #: 72 total cpu time spent up to now is 4.4 secs Computing kpt #: 73 total cpu time spent up to now is 4.5 secs Computing kpt #: 74 total cpu time spent up to now is 4.6 secs Computing kpt #: 75 total cpu time spent up to now is 4.7 secs Computing kpt #: 76 total cpu time spent up to now is 4.7 secs Computing kpt #: 77 total cpu time spent up to now is 4.8 secs Computing kpt #: 78 total cpu time spent up to now is 4.9 secs Computing kpt #: 79 total cpu time spent up to now is 4.9 secs Computing kpt #: 80 total cpu time spent up to now is 5.0 secs Computing kpt #: 81 total cpu time spent up to now is 5.0 secs Computing kpt #: 82 total cpu time spent up to now is 5.1 secs Computing kpt #: 83 total cpu time spent up to now is 5.2 secs Computing kpt #: 84 total cpu time spent up to now is 5.2 secs Computing kpt #: 85 total cpu time spent up to now is 5.3 secs Computing kpt #: 86 total cpu time spent up to now is 5.3 secs Computing kpt #: 87 total cpu time spent up to now is 5.4 secs Computing kpt #: 88 total cpu time spent up to now is 5.5 secs Computing kpt #: 89 total cpu time spent up to now is 5.5 secs Computing kpt #: 90 total cpu time spent up to now is 5.6 secs Computing kpt #: 91 total cpu time spent up to now is 5.6 secs Computing kpt #: 92 total cpu time spent up to now is 5.7 secs Computing kpt #: 93 total cpu time spent up to now is 5.7 secs Computing kpt #: 94 total cpu time spent up to now is 5.8 secs Computing kpt #: 95 total cpu time spent up to now is 5.8 secs Computing kpt #: 96 total cpu time spent up to now is 5.9 secs Computing kpt #: 97 total cpu time spent up to now is 5.9 secs Computing kpt #: 98 total cpu time spent up to now is 6.0 secs Computing kpt #: 99 total cpu time spent up to now is 6.0 secs Computing kpt #: 100 total cpu time spent up to now is 6.1 secs Computing kpt #: 101 total cpu time spent up to now is 6.1 secs Computing kpt #: 102 total cpu time spent up to now is 6.2 secs Computing kpt #: 103 total cpu time spent up to now is 6.2 secs Computing kpt #: 104 total cpu time spent up to now is 6.3 secs Computing kpt #: 105 total cpu time spent up to now is 6.3 secs Computing kpt #: 106 total cpu time spent up to now is 6.4 secs Computing kpt #: 107 total cpu time spent up to now is 6.5 secs Computing kpt #: 108 total cpu time spent up to now is 6.5 secs Computing kpt #: 109 total cpu time spent up to now is 6.6 secs Computing kpt #: 110 total cpu time spent up to now is 6.6 secs Computing kpt #: 111 total cpu time spent up to now is 6.7 secs Computing kpt #: 112 total cpu time spent up to now is 6.7 secs Computing kpt #: 113 total cpu time spent up to now is 6.8 secs Computing kpt #: 114 total cpu time spent up to now is 6.8 secs Computing kpt #: 115 total cpu time spent up to now is 6.9 secs Computing kpt #: 116 total cpu time spent up to now is 6.9 secs Computing kpt #: 117 total cpu time spent up to now is 7.0 secs Computing kpt #: 118 total cpu time spent up to now is 7.0 secs Computing kpt #: 119 total cpu time spent up to now is 7.1 secs Computing kpt #: 120 total cpu time spent up to now is 7.2 secs Computing kpt #: 121 total cpu time spent up to now is 7.2 secs Computing kpt #: 122 total cpu time spent up to now is 7.3 secs Computing kpt #: 123 total cpu time spent up to now is 7.3 secs Computing kpt #: 124 total cpu time spent up to now is 7.4 secs Computing kpt #: 125 total cpu time spent up to now is 7.4 secs Computing kpt #: 126 total cpu time spent up to now is 7.5 secs Computing kpt #: 127 total cpu time spent up to now is 7.5 secs Computing kpt #: 128 total cpu time spent up to now is 7.6 secs Computing kpt #: 129 total cpu time spent up to now is 7.6 secs Computing kpt #: 130 total cpu time spent up to now is 7.7 secs Computing kpt #: 131 total cpu time spent up to now is 7.7 secs Computing kpt #: 132 total cpu time spent up to now is 7.8 secs Computing kpt #: 133 total cpu time spent up to now is 7.8 secs Computing kpt #: 134 total cpu time spent up to now is 7.9 secs Computing kpt #: 135 total cpu time spent up to now is 7.9 secs Computing kpt #: 136 total cpu time spent up to now is 8.0 secs Computing kpt #: 137 total cpu time spent up to now is 8.0 secs Computing kpt #: 138 total cpu time spent up to now is 8.1 secs Computing kpt #: 139 total cpu time spent up to now is 8.1 secs Computing kpt #: 140 total cpu time spent up to now is 8.2 secs Computing kpt #: 141 total cpu time spent up to now is 8.2 secs Computing kpt #: 142 total cpu time spent up to now is 8.3 secs Computing kpt #: 143 total cpu time spent up to now is 8.3 secs Computing kpt #: 144 total cpu time spent up to now is 8.4 secs Computing kpt #: 145 total cpu time spent up to now is 8.5 secs Computing kpt #: 146 total cpu time spent up to now is 8.5 secs Computing kpt #: 147 total cpu time spent up to now is 8.6 secs Computing kpt #: 148 total cpu time spent up to now is 8.6 secs Computing kpt #: 149 total cpu time spent up to now is 8.7 secs Computing kpt #: 150 total cpu time spent up to now is 8.7 secs Computing kpt #: 151 total cpu time spent up to now is 8.8 secs Computing kpt #: 152 total cpu time spent up to now is 8.8 secs Computing kpt #: 153 total cpu time spent up to now is 8.9 secs Computing kpt #: 154 total cpu time spent up to now is 8.9 secs Computing kpt #: 155 total cpu time spent up to now is 9.0 secs Computing kpt #: 156 total cpu time spent up to now is 9.0 secs Computing kpt #: 157 total cpu time spent up to now is 9.0 secs Computing kpt #: 158 total cpu time spent up to now is 9.1 secs Computing kpt #: 159 total cpu time spent up to now is 9.1 secs Computing kpt #: 160 total cpu time spent up to now is 9.2 secs Computing kpt #: 161 total cpu time spent up to now is 9.2 secs Computing kpt #: 162 total cpu time spent up to now is 9.3 secs Computing kpt #: 163 total cpu time spent up to now is 9.3 secs Computing kpt #: 164 total cpu time spent up to now is 9.3 secs Computing kpt #: 165 total cpu time spent up to now is 9.4 secs Computing kpt #: 166 total cpu time spent up to now is 9.4 secs Computing kpt #: 167 total cpu time spent up to now is 9.4 secs Computing kpt #: 168 total cpu time spent up to now is 9.5 secs Computing kpt #: 169 total cpu time spent up to now is 9.5 secs Computing kpt #: 170 total cpu time spent up to now is 9.6 secs Computing kpt #: 171 total cpu time spent up to now is 9.6 secs Computing kpt #: 172 total cpu time spent up to now is 9.6 secs Computing kpt #: 173 total cpu time spent up to now is 9.7 secs Computing kpt #: 174 total cpu time spent up to now is 9.7 secs Computing kpt #: 175 total cpu time spent up to now is 9.7 secs Computing kpt #: 176 total cpu time spent up to now is 9.8 secs Computing kpt #: 177 total cpu time spent up to now is 9.8 secs Computing kpt #: 178 total cpu time spent up to now is 9.9 secs Computing kpt #: 179 total cpu time spent up to now is 9.9 secs Computing kpt #: 180 total cpu time spent up to now is 9.9 secs Computing kpt #: 181 total cpu time spent up to now is 10.0 secs Computing kpt #: 182 total cpu time spent up to now is 10.0 secs Computing kpt #: 183 total cpu time spent up to now is 10.0 secs Computing kpt #: 184 total cpu time spent up to now is 10.1 secs Computing kpt #: 185 total cpu time spent up to now is 10.1 secs Computing kpt #: 186 total cpu time spent up to now is 10.1 secs Computing kpt #: 187 total cpu time spent up to now is 10.2 secs Computing kpt #: 188 total cpu time spent up to now is 10.2 secs Computing kpt #: 189 total cpu time spent up to now is 10.2 secs Computing kpt #: 190 total cpu time spent up to now is 10.3 secs Computing kpt #: 191 total cpu time spent up to now is 10.3 secs Computing kpt #: 192 total cpu time spent up to now is 10.3 secs Computing kpt #: 193 total cpu time spent up to now is 10.4 secs Computing kpt #: 194 total cpu time spent up to now is 10.4 secs Computing kpt #: 195 total cpu time spent up to now is 10.4 secs Computing kpt #: 196 total cpu time spent up to now is 10.5 secs Computing kpt #: 197 total cpu time spent up to now is 10.5 secs Computing kpt #: 198 total cpu time spent up to now is 10.5 secs Computing kpt #: 199 total cpu time spent up to now is 10.6 secs Computing kpt #: 200 total cpu time spent up to now is 10.6 secs Computing kpt #: 201 total cpu time spent up to now is 10.6 secs Computing kpt #: 202 total cpu time spent up to now is 10.7 secs Computing kpt #: 203 total cpu time spent up to now is 10.7 secs Computing kpt #: 204 total cpu time spent up to now is 10.7 secs Computing kpt #: 205 total cpu time spent up to now is 10.8 secs Computing kpt #: 206 total cpu time spent up to now is 10.8 secs Computing kpt #: 207 total cpu time spent up to now is 10.8 secs Computing kpt #: 208 total cpu time spent up to now is 10.9 secs Computing kpt #: 209 total cpu time spent up to now is 10.9 secs Computing kpt #: 210 total cpu time spent up to now is 10.9 secs Computing kpt #: 211 total cpu time spent up to now is 11.0 secs Computing kpt #: 212 total cpu time spent up to now is 11.0 secs Computing kpt #: 213 total cpu time spent up to now is 11.0 secs Computing kpt #: 214 total cpu time spent up to now is 11.1 secs Computing kpt #: 215 total cpu time spent up to now is 11.1 secs Computing kpt #: 216 total cpu time spent up to now is 11.1 secs Computing kpt #: 217 total cpu time spent up to now is 11.2 secs Computing kpt #: 218 total cpu time spent up to now is 11.2 secs Computing kpt #: 219 total cpu time spent up to now is 11.2 secs Computing kpt #: 220 total cpu time spent up to now is 11.3 secs Computing kpt #: 221 total cpu time spent up to now is 11.3 secs Computing kpt #: 222 total cpu time spent up to now is 11.4 secs Computing kpt #: 223 total cpu time spent up to now is 11.4 secs Computing kpt #: 224 total cpu time spent up to now is 11.5 secs Computing kpt #: 225 total cpu time spent up to now is 11.5 secs Computing kpt #: 226 total cpu time spent up to now is 11.5 secs Computing kpt #: 227 total cpu time spent up to now is 11.6 secs Computing kpt #: 228 total cpu time spent up to now is 11.6 secs Computing kpt #: 229 total cpu time spent up to now is 11.7 secs Computing kpt #: 230 total cpu time spent up to now is 11.7 secs Computing kpt #: 231 total cpu time spent up to now is 11.8 secs Computing kpt #: 232 total cpu time spent up to now is 11.8 secs Computing kpt #: 233 total cpu time spent up to now is 11.9 secs Computing kpt #: 234 total cpu time spent up to now is 11.9 secs Computing kpt #: 235 total cpu time spent up to now is 12.0 secs Computing kpt #: 236 total cpu time spent up to now is 12.0 secs Computing kpt #: 237 total cpu time spent up to now is 12.1 secs Computing kpt #: 238 total cpu time spent up to now is 12.1 secs Computing kpt #: 239 total cpu time spent up to now is 12.2 secs Computing kpt #: 240 total cpu time spent up to now is 12.2 secs Computing kpt #: 241 total cpu time spent up to now is 12.3 secs Computing kpt #: 242 total cpu time spent up to now is 12.3 secs Computing kpt #: 243 total cpu time spent up to now is 12.4 secs Computing kpt #: 244 total cpu time spent up to now is 12.4 secs Computing kpt #: 245 total cpu time spent up to now is 12.5 secs Computing kpt #: 246 total cpu time spent up to now is 12.5 secs Computing kpt #: 247 total cpu time spent up to now is 12.6 secs Computing kpt #: 248 total cpu time spent up to now is 12.7 secs Computing kpt #: 249 total cpu time spent up to now is 12.7 secs Computing kpt #: 250 total cpu time spent up to now is 12.8 secs Computing kpt #: 251 total cpu time spent up to now is 12.8 secs Computing kpt #: 252 total cpu time spent up to now is 12.9 secs Computing kpt #: 253 total cpu time spent up to now is 12.9 secs Computing kpt #: 254 total cpu time spent up to now is 13.0 secs Computing kpt #: 255 total cpu time spent up to now is 13.0 secs Computing kpt #: 256 total cpu time spent up to now is 13.1 secs Computing kpt #: 257 total cpu time spent up to now is 13.2 secs Computing kpt #: 258 total cpu time spent up to now is 13.2 secs Computing kpt #: 259 total cpu time spent up to now is 13.3 secs Computing kpt #: 260 total cpu time spent up to now is 13.3 secs Computing kpt #: 261 total cpu time spent up to now is 13.4 secs Computing kpt #: 262 total cpu time spent up to now is 13.5 secs Computing kpt #: 263 total cpu time spent up to now is 13.5 secs Computing kpt #: 264 total cpu time spent up to now is 13.6 secs Computing kpt #: 265 total cpu time spent up to now is 13.7 secs Computing kpt #: 266 total cpu time spent up to now is 13.7 secs Computing kpt #: 267 total cpu time spent up to now is 13.8 secs Computing kpt #: 268 total cpu time spent up to now is 13.9 secs Computing kpt #: 269 total cpu time spent up to now is 13.9 secs Computing kpt #: 270 total cpu time spent up to now is 14.0 secs Computing kpt #: 271 total cpu time spent up to now is 14.0 secs Computing kpt #: 272 total cpu time spent up to now is 14.1 secs Computing kpt #: 273 total cpu time spent up to now is 14.1 secs Computing kpt #: 274 total cpu time spent up to now is 14.2 secs Computing kpt #: 275 total cpu time spent up to now is 14.2 secs Computing kpt #: 276 total cpu time spent up to now is 14.3 secs Computing kpt #: 277 total cpu time spent up to now is 14.3 secs Computing kpt #: 278 total cpu time spent up to now is 14.4 secs Computing kpt #: 279 total cpu time spent up to now is 14.4 secs Computing kpt #: 280 total cpu time spent up to now is 14.5 secs Computing kpt #: 281 total cpu time spent up to now is 14.5 secs Computing kpt #: 282 total cpu time spent up to now is 14.6 secs Computing kpt #: 283 total cpu time spent up to now is 14.6 secs Computing kpt #: 284 total cpu time spent up to now is 14.7 secs Computing kpt #: 285 total cpu time spent up to now is 14.7 secs Computing kpt #: 286 total cpu time spent up to now is 14.8 secs Computing kpt #: 287 total cpu time spent up to now is 14.8 secs Computing kpt #: 288 total cpu time spent up to now is 14.9 secs Computing kpt #: 289 total cpu time spent up to now is 14.9 secs Computing kpt #: 290 total cpu time spent up to now is 15.0 secs Computing kpt #: 291 total cpu time spent up to now is 15.0 secs Computing kpt #: 292 total cpu time spent up to now is 15.1 secs Computing kpt #: 293 total cpu time spent up to now is 15.1 secs Computing kpt #: 294 total cpu time spent up to now is 15.2 secs Computing kpt #: 295 total cpu time spent up to now is 15.2 secs Computing kpt #: 296 total cpu time spent up to now is 15.3 secs Computing kpt #: 297 total cpu time spent up to now is 15.3 secs Computing kpt #: 298 total cpu time spent up to now is 15.4 secs Computing kpt #: 299 total cpu time spent up to now is 15.5 secs Computing kpt #: 300 total cpu time spent up to now is 15.5 secs Computing kpt #: 301 total cpu time spent up to now is 15.6 secs Computing kpt #: 302 total cpu time spent up to now is 15.6 secs Computing kpt #: 303 total cpu time spent up to now is 15.7 secs Computing kpt #: 304 total cpu time spent up to now is 15.7 secs Computing kpt #: 305 total cpu time spent up to now is 15.8 secs Computing kpt #: 306 total cpu time spent up to now is 15.8 secs Computing kpt #: 307 total cpu time spent up to now is 15.9 secs Computing kpt #: 308 total cpu time spent up to now is 15.9 secs Computing kpt #: 309 total cpu time spent up to now is 16.0 secs Computing kpt #: 310 total cpu time spent up to now is 16.0 secs Computing kpt #: 311 total cpu time spent up to now is 16.1 secs Computing kpt #: 312 total cpu time spent up to now is 16.1 secs Computing kpt #: 313 total cpu time spent up to now is 16.2 secs Computing kpt #: 314 total cpu time spent up to now is 16.2 secs Computing kpt #: 315 total cpu time spent up to now is 16.3 secs Computing kpt #: 316 total cpu time spent up to now is 16.4 secs Computing kpt #: 317 total cpu time spent up to now is 16.4 secs Computing kpt #: 318 total cpu time spent up to now is 16.5 secs Computing kpt #: 319 total cpu time spent up to now is 16.5 secs Computing kpt #: 320 total cpu time spent up to now is 16.6 secs Computing kpt #: 321 total cpu time spent up to now is 16.6 secs Computing kpt #: 322 total cpu time spent up to now is 16.7 secs Computing kpt #: 323 total cpu time spent up to now is 16.7 secs Computing kpt #: 324 total cpu time spent up to now is 16.8 secs Computing kpt #: 325 total cpu time spent up to now is 16.8 secs Computing kpt #: 326 total cpu time spent up to now is 16.9 secs Computing kpt #: 327 total cpu time spent up to now is 16.9 secs Computing kpt #: 328 total cpu time spent up to now is 17.0 secs Computing kpt #: 329 total cpu time spent up to now is 17.0 secs Computing kpt #: 330 total cpu time spent up to now is 17.1 secs Computing kpt #: 331 total cpu time spent up to now is 17.2 secs Computing kpt #: 332 total cpu time spent up to now is 17.2 secs Computing kpt #: 333 total cpu time spent up to now is 17.3 secs Computing kpt #: 334 total cpu time spent up to now is 17.3 secs Computing kpt #: 335 total cpu time spent up to now is 17.4 secs Computing kpt #: 336 total cpu time spent up to now is 17.4 secs Computing kpt #: 337 total cpu time spent up to now is 17.5 secs Computing kpt #: 338 total cpu time spent up to now is 17.5 secs Computing kpt #: 339 total cpu time spent up to now is 17.6 secs Computing kpt #: 340 total cpu time spent up to now is 17.6 secs Computing kpt #: 341 total cpu time spent up to now is 17.7 secs Computing kpt #: 342 total cpu time spent up to now is 17.7 secs Computing kpt #: 343 total cpu time spent up to now is 17.8 secs Computing kpt #: 344 total cpu time spent up to now is 17.8 secs Computing kpt #: 345 total cpu time spent up to now is 17.9 secs Computing kpt #: 346 total cpu time spent up to now is 17.9 secs Computing kpt #: 347 total cpu time spent up to now is 18.0 secs Computing kpt #: 348 total cpu time spent up to now is 18.1 secs Computing kpt #: 349 total cpu time spent up to now is 18.1 secs Computing kpt #: 350 total cpu time spent up to now is 18.2 secs Computing kpt #: 351 total cpu time spent up to now is 18.2 secs Computing kpt #: 352 total cpu time spent up to now is 18.3 secs Computing kpt #: 353 total cpu time spent up to now is 18.3 secs Computing kpt #: 354 total cpu time spent up to now is 18.4 secs Computing kpt #: 355 total cpu time spent up to now is 18.4 secs Computing kpt #: 356 total cpu time spent up to now is 18.5 secs Computing kpt #: 357 total cpu time spent up to now is 18.6 secs Computing kpt #: 358 total cpu time spent up to now is 18.6 secs Computing kpt #: 359 total cpu time spent up to now is 18.7 secs Computing kpt #: 360 total cpu time spent up to now is 18.7 secs Computing kpt #: 361 total cpu time spent up to now is 18.8 secs Computing kpt #: 362 total cpu time spent up to now is 18.9 secs Computing kpt #: 363 total cpu time spent up to now is 18.9 secs Computing kpt #: 364 total cpu time spent up to now is 19.0 secs Computing kpt #: 365 total cpu time spent up to now is 19.1 secs Computing kpt #: 366 total cpu time spent up to now is 19.1 secs Computing kpt #: 367 total cpu time spent up to now is 19.2 secs Computing kpt #: 368 total cpu time spent up to now is 19.3 secs Computing kpt #: 369 total cpu time spent up to now is 19.3 secs Computing kpt #: 370 total cpu time spent up to now is 19.4 secs Computing kpt #: 371 total cpu time spent up to now is 19.4 secs Computing kpt #: 372 total cpu time spent up to now is 19.5 secs Computing kpt #: 373 total cpu time spent up to now is 19.6 secs Computing kpt #: 374 total cpu time spent up to now is 19.6 secs Computing kpt #: 375 total cpu time spent up to now is 19.7 secs Computing kpt #: 376 total cpu time spent up to now is 19.8 secs Computing kpt #: 377 total cpu time spent up to now is 19.8 secs Computing kpt #: 378 total cpu time spent up to now is 19.9 secs Computing kpt #: 379 total cpu time spent up to now is 20.0 secs Computing kpt #: 380 total cpu time spent up to now is 20.0 secs Computing kpt #: 381 total cpu time spent up to now is 20.1 secs Computing kpt #: 382 total cpu time spent up to now is 20.1 secs Computing kpt #: 383 total cpu time spent up to now is 20.2 secs Computing kpt #: 384 total cpu time spent up to now is 20.3 secs Computing kpt #: 385 total cpu time spent up to now is 20.3 secs Computing kpt #: 386 total cpu time spent up to now is 20.4 secs Computing kpt #: 387 total cpu time spent up to now is 20.4 secs Computing kpt #: 388 total cpu time spent up to now is 20.5 secs Computing kpt #: 389 total cpu time spent up to now is 20.5 secs Computing kpt #: 390 total cpu time spent up to now is 20.6 secs Computing kpt #: 391 total cpu time spent up to now is 20.6 secs Computing kpt #: 392 total cpu time spent up to now is 20.7 secs Computing kpt #: 393 total cpu time spent up to now is 20.7 secs Computing kpt #: 394 total cpu time spent up to now is 20.8 secs Computing kpt #: 395 total cpu time spent up to now is 20.8 secs Computing kpt #: 396 total cpu time spent up to now is 20.9 secs Computing kpt #: 397 total cpu time spent up to now is 20.9 secs Computing kpt #: 398 total cpu time spent up to now is 21.0 secs Computing kpt #: 399 total cpu time spent up to now is 21.0 secs Computing kpt #: 400 total cpu time spent up to now is 21.1 secs Computing kpt #: 401 total cpu time spent up to now is 21.1 secs Computing kpt #: 402 total cpu time spent up to now is 21.2 secs Computing kpt #: 403 total cpu time spent up to now is 21.3 secs Computing kpt #: 404 total cpu time spent up to now is 21.3 secs Computing kpt #: 405 total cpu time spent up to now is 21.4 secs Computing kpt #: 406 total cpu time spent up to now is 21.4 secs Computing kpt #: 407 total cpu time spent up to now is 21.5 secs Computing kpt #: 408 total cpu time spent up to now is 21.5 secs Computing kpt #: 409 total cpu time spent up to now is 21.6 secs Computing kpt #: 410 total cpu time spent up to now is 21.6 secs Computing kpt #: 411 total cpu time spent up to now is 21.7 secs Computing kpt #: 412 total cpu time spent up to now is 21.7 secs Computing kpt #: 413 total cpu time spent up to now is 21.8 secs Computing kpt #: 414 total cpu time spent up to now is 21.8 secs Computing kpt #: 415 total cpu time spent up to now is 21.9 secs Computing kpt #: 416 total cpu time spent up to now is 21.9 secs Computing kpt #: 417 total cpu time spent up to now is 22.0 secs Computing kpt #: 418 total cpu time spent up to now is 22.0 secs Computing kpt #: 419 total cpu time spent up to now is 22.1 secs Computing kpt #: 420 total cpu time spent up to now is 22.1 secs Computing kpt #: 421 total cpu time spent up to now is 22.2 secs Computing kpt #: 422 total cpu time spent up to now is 22.2 secs Computing kpt #: 423 total cpu time spent up to now is 22.3 secs Computing kpt #: 424 total cpu time spent up to now is 22.3 secs Computing kpt #: 425 total cpu time spent up to now is 22.4 secs Computing kpt #: 426 total cpu time spent up to now is 22.4 secs Computing kpt #: 427 total cpu time spent up to now is 22.5 secs Computing kpt #: 428 total cpu time spent up to now is 22.5 secs Computing kpt #: 429 total cpu time spent up to now is 22.6 secs Computing kpt #: 430 total cpu time spent up to now is 22.7 secs Computing kpt #: 431 total cpu time spent up to now is 22.7 secs Computing kpt #: 432 total cpu time spent up to now is 22.8 secs Computing kpt #: 433 total cpu time spent up to now is 22.8 secs Computing kpt #: 434 total cpu time spent up to now is 22.9 secs Computing kpt #: 435 total cpu time spent up to now is 23.0 secs Computing kpt #: 436 total cpu time spent up to now is 23.1 secs Computing kpt #: 437 total cpu time spent up to now is 23.1 secs ethr = 1.67E-07, avg # of iterations = 13.6 total cpu time spent up to now is 23.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -1.7587 -1.7587 7.5153 7.5153 7.7516 7.7516 7.7516 7.7516 7.8214 7.8214 10.3282 10.3282 10.3282 10.3282 k = 0.0076-0.0044 0.0062 ( 1139 PWs) bands (ev): -1.7568 -1.7568 7.4271 7.4271 7.7528 7.7528 7.7885 7.7885 7.8760 7.8760 10.3255 10.3255 10.3290 10.3290 k = 0.0152-0.0087 0.0124 ( 1135 PWs) bands (ev): -1.7514 -1.7514 7.2740 7.2740 7.7564 7.7564 7.8004 7.8004 8.0270 8.0270 10.3175 10.3175 10.3313 10.3313 k = 0.0227-0.0131 0.0186 ( 1119 PWs) bands (ev): -1.7422 -1.7422 7.1112 7.1112 7.7626 7.7626 7.8082 7.8082 8.1988 8.1988 10.3040 10.3040 10.3351 10.3351 k = 0.0303-0.0175 0.0247 ( 1119 PWs) bands (ev): -1.7295 -1.7295 6.9469 6.9469 7.7711 7.7711 7.8174 7.8174 8.3769 8.3769 10.2852 10.2852 10.3405 10.3405 k = 0.0379-0.0219 0.0309 ( 1119 PWs) bands (ev): -1.7132 -1.7132 6.7833 6.7833 7.7821 7.7821 7.8289 7.8289 8.5588 8.5588 10.2610 10.2610 10.3474 10.3474 k = 0.0455-0.0262 0.0371 ( 1119 PWs) bands (ev): -1.6933 -1.6933 6.6212 6.6212 7.7955 7.7955 7.8428 7.8428 8.7434 8.7434 10.2315 10.2315 10.3558 10.3558 k = 0.0530-0.0306 0.0433 ( 1119 PWs) bands (ev): -1.6697 -1.6697 6.4608 6.4608 7.8113 7.8113 7.8591 7.8591 8.9303 8.9303 10.1965 10.1965 10.3657 10.3657 k = 0.0606-0.0350 0.0495 ( 1119 PWs) bands (ev): -1.6426 -1.6426 6.3025 6.3025 7.8296 7.8296 7.8779 7.8779 9.1191 9.1191 10.1563 10.1563 10.3772 10.3772 k = 0.0682-0.0394 0.0557 ( 1107 PWs) bands (ev): -1.6120 -1.6120 6.1464 6.1464 7.8504 7.8504 7.8993 7.8993 9.3098 9.3098 10.1108 10.1108 10.3902 10.3902 k = 0.0758-0.0437 0.0619 ( 1115 PWs) bands (ev): -1.5778 -1.5778 5.9923 5.9923 7.8735 7.8735 7.9230 7.9230 9.5022 9.5022 10.0601 10.0601 10.4047 10.4047 k = 0.0833-0.0481 0.0680 ( 1115 PWs) bands (ev): -1.5402 -1.5402 5.8407 5.8407 7.8991 7.8991 7.9493 7.9493 9.6960 9.6960 10.0041 10.0041 10.4208 10.4208 k = 0.0909-0.0525 0.0742 ( 1127 PWs) bands (ev): -1.4991 -1.4991 5.6913 5.6913 7.9271 7.9271 7.9781 7.9781 9.8911 9.8911 9.9432 9.9432 10.4386 10.4386 k = 0.0985-0.0569 0.0804 ( 1127 PWs) bands (ev): -1.4546 -1.4546 5.5443 5.5443 7.9576 7.9576 8.0094 8.0094 9.8772 9.8772 10.0868 10.0868 10.4586 10.4586 k = 0.1061-0.0612 0.0866 ( 1127 PWs) bands (ev): -1.4067 -1.4067 5.3998 5.3998 7.9905 7.9905 8.0431 8.0431 9.8065 9.8065 10.2808 10.2808 10.4831 10.4831 k = 0.1136-0.0656 0.0928 ( 1126 PWs) bands (ev): -1.3554 -1.3554 5.2577 5.2577 8.0258 8.0258 8.0794 8.0794 9.7311 9.7311 10.4483 10.4483 10.5368 10.5368 k = 0.1212-0.0700 0.0990 ( 1126 PWs) bands (ev): -1.3008 -1.3008 5.1180 5.1180 8.0635 8.0635 8.1181 8.1181 9.6512 9.6512 10.5057 10.5057 10.7030 10.7030 k = 0.1288-0.0744 0.1052 ( 1134 PWs) bands (ev): -1.2430 -1.2430 4.9808 4.9808 8.1036 8.1036 8.1593 8.1593 9.5671 9.5671 10.5342 10.5342 10.9004 10.9004 k = 0.1364-0.0787 0.1113 ( 1134 PWs) bands (ev): -1.1820 -1.1820 4.8462 4.8462 8.1461 8.1461 8.2030 8.2030 9.4789 9.4789 10.5607 10.5607 11.1021 11.1021 k = 0.1439-0.0831 0.1175 ( 1130 PWs) bands (ev): -1.1177 -1.1177 4.7141 4.7141 8.1910 8.1910 8.2492 8.2492 9.3870 9.3870 10.5875 10.5875 11.3057 11.3057 k = 0.1515-0.0875 0.1237 ( 1130 PWs) bands (ev): -1.0505 -1.0505 4.5845 4.5845 8.2382 8.2382 8.2978 8.2978 9.2916 9.2916 10.6150 10.6150 11.5105 11.5105 k = 0.1591-0.0919 0.1299 ( 1130 PWs) bands (ev): -0.9802 -0.9802 4.4576 4.4576 8.2876 8.2876 8.3490 8.3490 9.1930 9.1930 10.6434 10.6434 11.7161 11.7161 k = 0.1667-0.0962 0.1361 ( 1130 PWs) bands (ev): -0.9069 -0.9069 4.3332 4.3332 8.3392 8.3392 8.4025 8.4025 9.0917 9.0917 10.6727 10.6727 11.9225 11.9225 k = 0.1742-0.1006 0.1423 ( 1130 PWs) bands (ev): -0.8307 -0.8307 4.2114 4.2114 8.3927 8.3927 8.4585 8.4585 8.9880 8.9880 10.7030 10.7030 12.1294 12.1294 k = 0.1818-0.1050 0.1485 ( 1130 PWs) bands (ev): -0.7516 -0.7516 4.0922 4.0922 8.4476 8.4476 8.5170 8.5170 8.8830 8.8830 10.7341 10.7341 12.3367 12.3367 k = 0.1894-0.1093 0.1546 ( 1126 PWs) bands (ev): -0.6698 -0.6698 3.9757 3.9757 8.5017 8.5017 8.5779 8.5779 8.7788 8.7788 10.7661 10.7661 12.5443 12.5443 k = 0.1970-0.1137 0.1608 ( 1114 PWs) bands (ev): -0.5853 -0.5853 3.8619 3.8619 8.5435 8.5435 8.6412 8.6412 8.6876 8.6876 10.7989 10.7989 12.7521 12.7521 k = 0.2045-0.1181 0.1670 ( 1114 PWs) bands (ev): -0.4983 -0.4983 3.7507 3.7507 8.5107 8.5107 8.6716 8.6716 8.7069 8.7069 10.8324 10.8324 12.9597 12.9597 k = 0.2121-0.1225 0.1732 ( 1114 PWs) bands (ev): -0.4087 -0.4087 3.6422 3.6422 8.4120 8.4120 8.7224 8.7224 8.7750 8.7750 10.8666 10.8666 13.1671 13.1671 k = 0.2197-0.1268 0.1794 ( 1114 PWs) bands (ev): -0.3166 -0.3166 3.5363 3.5363 8.3010 8.3010 8.7868 8.7868 8.8455 8.8455 10.9014 10.9014 13.3741 13.3741 k = 0.2273-0.1312 0.1856 ( 1118 PWs) bands (ev): -0.2223 -0.2223 3.4332 3.4332 8.1865 8.1865 8.8561 8.8561 8.9183 8.9183 10.9368 10.9368 13.5806 13.5806 k = 0.2348-0.1356 0.1918 ( 1118 PWs) bands (ev): -0.1257 -0.1257 3.3328 3.3328 8.0704 8.0704 8.9287 8.9287 8.9934 8.9934 10.9726 10.9726 13.7864 13.7864 k = 0.2424-0.1400 0.1979 ( 1118 PWs) bands (ev): -0.0269 -0.0269 3.2351 3.2351 7.9534 7.9534 9.0040 9.0040 9.0708 9.0708 11.0089 11.0089 13.9912 13.9912 k = 0.2500-0.1443 0.2041 ( 1118 PWs) bands (ev): 0.0738 0.0738 3.1401 3.1401 7.8360 7.8360 9.0819 9.0819 9.1505 9.1505 11.0455 11.0455 14.1949 14.1949 k = 0.2576-0.1487 0.2103 ( 1118 PWs) bands (ev): 0.1765 0.1765 3.0479 3.0479 7.7183 7.7183 9.1621 9.1621 9.2325 9.2325 11.0824 11.0824 14.3973 14.3973 k = 0.2652-0.1531 0.2165 ( 1106 PWs) bands (ev): 0.2810 0.2810 2.9584 2.9584 7.6006 7.6006 9.2447 9.2447 9.3166 9.3166 11.1195 11.1195 14.5982 14.5982 k = 0.2727-0.1575 0.2227 ( 1106 PWs) bands (ev): 0.3872 0.3872 2.8717 2.8717 7.4832 7.4832 9.3295 9.3295 9.4029 9.4029 11.1566 11.1566 14.7972 14.7972 k = 0.2803-0.1618 0.2289 ( 1106 PWs) bands (ev): 0.4950 0.4950 2.7878 2.7878 7.3662 7.3662 9.4164 9.4165 9.4913 9.4913 11.1938 11.1938 14.9942 14.9942 k = 0.2879-0.1662 0.2351 ( 1106 PWs) bands (ev): 0.6042 0.6042 2.7066 2.7066 7.2496 7.2496 9.5055 9.5055 9.5818 9.5818 11.2309 11.2309 15.1889 15.1889 k = 0.2955-0.1706 0.2412 ( 1110 PWs) bands (ev): 0.7147 0.7147 2.6282 2.6282 7.1338 7.1338 9.5967 9.5967 9.6742 9.6742 11.2679 11.2679 15.3810 15.3810 k = 0.3030-0.1750 0.2474 ( 1118 PWs) bands (ev): 0.8264 0.8264 2.5526 2.5526 7.0187 7.0187 9.6898 9.6898 9.7686 9.7686 11.3046 11.3046 15.5703 15.5703 k = 0.3106-0.1793 0.2536 ( 1118 PWs) bands (ev): 0.9391 0.9391 2.4798 2.4798 6.9044 6.9044 9.7848 9.7848 9.8648 9.8648 11.3410 11.3410 15.7565 15.7565 k = 0.3182-0.1837 0.2598 ( 1118 PWs) bands (ev): 1.0527 1.0527 2.4098 2.4098 6.7911 6.7911 9.8816 9.8816 9.9628 9.9628 11.3770 11.3770 15.9393 15.9393 k = 0.3258-0.1881 0.2660 ( 1118 PWs) bands (ev): 1.1670 1.1670 2.3427 2.3427 6.6788 6.6788 9.9802 9.9802 10.0624 10.0624 11.4125 11.4125 16.1183 16.1183 k = 0.3333-0.1925 0.2722 ( 1118 PWs) bands (ev): 1.2819 1.2819 2.2783 2.2783 6.5676 6.5676 10.0804 10.0804 10.1635 10.1635 11.4474 11.4474 16.2933 16.2933 k = 0.3409-0.1968 0.2784 ( 1118 PWs) bands (ev): 1.3972 1.3972 2.2168 2.2168 6.4575 6.4575 10.1821 10.1821 10.2661 10.2661 11.4816 11.4816 16.4639 16.4639 k = 0.3485-0.2012 0.2845 ( 1118 PWs) bands (ev): 1.5127 1.5127 2.1581 2.1581 6.3486 6.3486 10.2851 10.2851 10.3699 10.3699 11.5150 11.5150 16.6297 16.6298 k = 0.3561-0.2056 0.2907 ( 1118 PWs) bands (ev): 1.6283 1.6283 2.1022 2.1022 6.2409 6.2409 10.3893 10.3893 10.4747 10.4747 11.5476 11.5476 16.7905 16.7905 k = 0.3636-0.2099 0.2969 ( 1110 PWs) bands (ev): 1.7437 1.7437 2.0492 2.0492 6.1345 6.1345 10.4945 10.4945 10.5804 10.5804 11.5791 11.5791 16.9458 16.9458 k = 0.3712-0.2143 0.3031 ( 1102 PWs) bands (ev): 1.8587 1.8587 1.9990 1.9990 6.0294 6.0294 10.6004 10.6004 10.6867 10.6867 11.6097 11.6097 17.0944 17.0944 k = 0.3788-0.2187 0.3093 ( 1110 PWs) bands (ev): 1.9517 1.9517 1.9731 1.9731 5.9257 5.9257 10.7067 10.7067 10.7933 10.7933 11.6391 11.6391 16.9430 16.9430 k = 0.3864-0.2231 0.3155 ( 1110 PWs) bands (ev): 1.9072 1.9072 2.0867 2.0867 5.8235 5.8235 10.8133 10.8133 10.8998 10.8998 11.6674 11.6674 16.7761 16.7761 k = 0.3939-0.2274 0.3217 ( 1110 PWs) bands (ev): 1.8656 1.8656 2.1991 2.1991 5.7228 5.7228 10.9196 10.9196 11.0059 11.0059 11.6944 11.6944 16.6112 16.6112 k = 0.4015-0.2318 0.3278 ( 1110 PWs) bands (ev): 1.8268 1.8268 2.3101 2.3101 5.6238 5.6238 11.0253 11.0253 11.1111 11.1111 11.7200 11.7200 16.4499 16.4499 k = 0.4091-0.2362 0.3340 ( 1110 PWs) bands (ev): 1.7909 1.7909 2.4192 2.4192 5.5266 5.5266 11.1299 11.1299 11.2147 11.2147 11.7444 11.7444 16.2931 16.2931 k = 0.4167-0.2406 0.3402 ( 1110 PWs) bands (ev): 1.7579 1.7579 2.5261 2.5261 5.4316 5.4316 11.2326 11.2326 11.3161 11.3161 11.7674 11.7674 16.1418 16.1418 k = 0.4242-0.2449 0.3464 ( 1110 PWs) bands (ev): 1.7277 1.7277 2.6304 2.6304 5.3389 5.3389 11.3328 11.3328 11.4144 11.4144 11.7892 11.7892 15.9969 15.9969 k = 0.4318-0.2493 0.3526 ( 1110 PWs) bands (ev): 1.7004 1.7004 2.7312 2.7312 5.2491 5.2491 11.4296 11.4296 11.5084 11.5084 11.8099 11.8099 15.8593 15.8593 k = 0.4394-0.2537 0.3588 ( 1114 PWs) bands (ev): 1.6759 1.6759 2.8281 2.8281 5.1627 5.1627 11.5220 11.5220 11.5967 11.5967 11.8301 11.8301 15.7303 15.7303 k = 0.4470-0.2581 0.3649 ( 1114 PWs) bands (ev): 1.6543 1.6543 2.9199 2.9199 5.0805 5.0805 11.6089 11.6089 11.6768 11.6768 11.8507 11.8507 15.6110 15.6110 k = 0.4545-0.2624 0.3711 ( 1114 PWs) bands (ev): 1.6356 1.6356 3.0054 3.0054 5.0036 5.0036 11.6888 11.6888 11.7450 11.7450 11.8744 11.8744 15.5028 15.5028 k = 0.4621-0.2668 0.3773 ( 1114 PWs) bands (ev): 1.6198 1.6198 3.0834 3.0834 4.9332 4.9332 11.7604 11.7604 11.7958 11.7958 11.9051 11.9051 15.4073 15.4073 k = 0.4697-0.2712 0.3835 ( 1114 PWs) bands (ev): 1.6068 1.6068 3.1518 3.1518 4.8711 4.8711 11.8220 11.8220 11.8273 11.8273 11.9432 11.9432 15.3261 15.3261 k = 0.4773-0.2756 0.3897 ( 1106 PWs) bands (ev): 1.5968 1.5968 3.2087 3.2087 4.8193 4.8193 11.8452 11.8452 11.8721 11.8721 11.9814 11.9814 15.2607 15.2607 k = 0.4848-0.2799 0.3959 ( 1106 PWs) bands (ev): 1.5896 1.5896 3.2516 3.2516 4.7800 4.7800 11.8555 11.8555 11.9091 11.9091 12.0123 12.0123 15.2127 15.2127 k = 0.4924-0.2843 0.4021 ( 1106 PWs) bands (ev): 1.5852 1.5852 3.2785 3.2785 4.7553 4.7553 11.8611 11.8611 11.9319 11.9319 12.0320 12.0320 15.1834 15.1834 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): 1.5838 1.5838 3.2876 3.2876 4.7469 4.7469 11.8628 11.8628 11.9395 11.9395 12.0388 12.0388 15.1735 15.1735 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): 1.5838 1.5838 3.2876 3.2876 4.7469 4.7469 11.8628 11.8628 11.9395 11.9395 12.0388 12.0388 15.1735 15.1735 k = 0.5000-0.2799 0.4144 ( 1106 PWs) bands (ev): 1.5846 1.5846 3.2864 3.2864 4.7487 4.7487 11.8574 11.8574 11.9405 11.9405 12.0388 12.0388 15.1700 15.1700 k = 0.5000-0.2712 0.4206 ( 1114 PWs) bands (ev): 1.5869 1.5869 3.2827 3.2827 4.7540 4.7540 11.8411 11.8411 11.9431 11.9431 12.0394 12.0394 15.1597 15.1597 k = 0.5000-0.2624 0.4268 ( 1114 PWs) bands (ev): 1.5909 1.5909 3.2766 3.2766 4.7627 4.7627 11.8132 11.8132 11.9473 11.9473 12.0415 12.0415 15.1430 15.1430 k = 0.5000-0.2537 0.4330 ( 1118 PWs) bands (ev): 1.5964 1.5964 3.2681 3.2681 4.7749 4.7749 11.7735 11.7735 11.9523 11.9523 12.0465 12.0465 15.1208 15.1208 k = 0.5000-0.2449 0.4392 ( 1118 PWs) bands (ev): 1.6034 1.6034 3.2573 3.2573 4.7906 4.7906 11.7222 11.7222 11.9576 11.9576 12.0552 12.0552 15.0944 15.0944 k = 0.5000-0.2362 0.4454 ( 1124 PWs) bands (ev): 1.6120 1.6120 3.2441 3.2441 4.8096 4.8096 11.6598 11.6598 11.9623 11.9623 12.0685 12.0685 15.0650 15.0650 k = 0.5000-0.2274 0.4515 ( 1124 PWs) bands (ev): 1.6222 1.6222 3.2287 3.2287 4.8319 4.8319 11.5872 11.5872 11.9663 11.9663 12.0864 12.0864 15.0342 15.0342 k = 0.5000-0.2187 0.4577 ( 1128 PWs) bands (ev): 1.6338 1.6338 3.2111 3.2111 4.8575 4.8575 11.5053 11.5053 11.9695 11.9695 12.1090 12.1090 15.0031 15.0031 k = 0.5000-0.2099 0.4639 ( 1128 PWs) bands (ev): 1.6470 1.6470 3.1914 3.1914 4.8862 4.8862 11.4152 11.4152 11.9719 11.9719 12.1358 12.1358 14.9727 14.9727 k = 0.5000-0.2012 0.4701 ( 1130 PWs) bands (ev): 1.6617 1.6617 3.1696 3.1696 4.9180 4.9180 11.3178 11.3178 11.9738 11.9738 12.1667 12.1667 14.9435 14.9435 k = 0.5000-0.1925 0.4763 ( 1130 PWs) bands (ev): 1.6779 1.6779 3.1460 3.1460 4.9527 4.9527 11.2142 11.2142 11.9753 11.9753 12.2012 12.2012 14.9158 14.9158 k = 0.5000-0.1837 0.4825 ( 1124 PWs) bands (ev): 1.6955 1.6955 3.1204 3.1204 4.9901 4.9901 11.1055 11.1055 11.9766 11.9766 12.2391 12.2391 14.8889 14.8889 k = 0.5000-0.1750 0.4887 ( 1124 PWs) bands (ev): 1.7146 1.7146 3.0931 3.0931 5.0303 5.0303 10.9927 10.9927 11.9776 11.9776 12.2803 12.2803 14.8614 14.8614 k = 0.5000-0.1662 0.4948 ( 1124 PWs) bands (ev): 1.7350 1.7350 3.0642 3.0642 5.0728 5.0728 10.8767 10.8767 11.9785 11.9785 12.3245 12.3245 14.8295 14.8295 k = 0.5000-0.1575 0.5010 ( 1122 PWs) bands (ev): 1.7568 1.7568 3.0338 3.0338 5.1176 5.1176 10.7586 10.7586 11.9793 11.9793 12.3715 12.3715 14.7879 14.7879 k = 0.5000-0.1487 0.5072 ( 1122 PWs) bands (ev): 1.7800 1.7800 3.0019 3.0019 5.1644 5.1644 10.6392 10.6392 11.9801 11.9801 12.4213 12.4213 14.7363 14.7363 k = 0.5000-0.1400 0.5134 ( 1126 PWs) bands (ev): 1.8045 1.8045 2.9687 2.9687 5.2129 5.2129 10.5194 10.5194 11.9807 11.9807 12.4735 12.4735 14.6784 14.6784 k = 0.5000-0.1312 0.5196 ( 1126 PWs) bands (ev): 1.8303 1.8303 2.9342 2.9342 5.2628 5.2628 10.4001 10.4001 11.9813 11.9813 12.5282 12.5282 14.6168 14.6168 k = 0.5000-0.1225 0.5258 ( 1122 PWs) bands (ev): 1.8573 1.8573 2.8987 2.8987 5.3137 5.3137 10.2823 10.2823 11.9819 11.9819 12.5851 12.5851 14.5526 14.5526 k = 0.5000-0.1137 0.5320 ( 1122 PWs) bands (ev): 1.8855 1.8855 2.8623 2.8623 5.3653 5.3653 10.1667 10.1667 11.9824 11.9824 12.6441 12.6441 14.4864 14.4864 k = 0.5000-0.1050 0.5381 ( 1126 PWs) bands (ev): 1.9149 1.9149 2.8249 2.8249 5.4172 5.4172 10.0542 10.0542 11.9829 11.9829 12.7051 12.7051 14.4185 14.4185 k = 0.5000-0.0962 0.5443 ( 1126 PWs) bands (ev): 1.9454 1.9454 2.7869 2.7869 5.4686 5.4686 9.9456 9.9456 11.9833 11.9833 12.7678 12.7678 14.3494 14.3494 k = 0.5000-0.0875 0.5505 ( 1126 PWs) bands (ev): 1.9769 1.9769 2.7482 2.7482 5.5193 5.5193 9.8420 9.8420 11.9837 11.9837 12.8323 12.8323 14.2790 14.2790 k = 0.5000-0.0787 0.5567 ( 1122 PWs) bands (ev): 2.0095 2.0095 2.7090 2.7090 5.5684 5.5684 9.7441 9.7441 11.9841 11.9841 12.8983 12.8983 14.2076 14.2076 k = 0.5000-0.0700 0.5629 ( 1122 PWs) bands (ev): 2.0429 2.0429 2.6694 2.6694 5.6153 5.6153 9.6530 9.6530 11.9845 11.9845 12.9657 12.9657 14.1354 14.1354 k = 0.5000-0.0612 0.5691 ( 1126 PWs) bands (ev): 2.0773 2.0773 2.6295 2.6295 5.6594 5.6594 9.5694 9.5694 11.9848 11.9848 13.0344 13.0344 14.0624 14.0624 k = 0.5000-0.0525 0.5753 ( 1130 PWs) bands (ev): 2.1123 2.1123 2.5896 2.5896 5.6997 5.6997 9.4945 9.4945 11.9850 11.9850 13.1042 13.1042 13.9889 13.9889 k = 0.5000-0.0437 0.5814 ( 1122 PWs) bands (ev): 2.1480 2.1480 2.5497 2.5497 5.7356 5.7356 9.4291 9.4291 11.9853 11.9853 13.1751 13.1751 13.9150 13.9150 k = 0.5000-0.0350 0.5876 ( 1126 PWs) bands (ev): 2.1842 2.1842 2.5101 2.5101 5.7663 5.7663 9.3741 9.3741 11.9854 11.9854 13.2467 13.2467 13.8408 13.8408 k = 0.5000-0.0262 0.5938 ( 1124 PWs) bands (ev): 2.2204 2.2204 2.4711 2.4711 5.7910 5.7910 9.3304 9.3304 11.9856 11.9856 13.3191 13.3191 13.7665 13.7665 k = 0.5000-0.0175 0.6000 ( 1124 PWs) bands (ev): 2.2558 2.2558 2.4338 2.4338 5.8091 5.8091 9.2986 9.2986 11.9857 11.9857 13.3918 13.3918 13.6924 13.6924 k = 0.5000-0.0087 0.6062 ( 1124 PWs) bands (ev): 2.2875 2.2875 2.4009 2.4009 5.8202 5.8202 9.2793 9.2793 11.9858 11.9858 13.4639 13.4639 13.6195 13.6195 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): 2.3035 2.3035 2.3845 2.3845 5.8239 5.8239 9.2729 9.2729 11.9858 11.9858 13.5185 13.5185 13.5645 13.5645 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): 2.3035 2.3035 2.3845 2.3845 5.8239 5.8239 9.2729 9.2729 11.9858 11.9858 13.5185 13.5185 13.5645 13.5645 k = 0.4948 0.0090 0.6124 ( 1124 PWs) bands (ev): 2.2947 2.2947 2.3929 2.3929 5.8229 5.8229 9.2764 9.2764 11.9818 11.9818 13.4895 13.4895 13.5938 13.5938 k = 0.4896 0.0180 0.6124 ( 1124 PWs) bands (ev): 2.2739 2.2739 2.4126 2.4126 5.8197 5.8197 9.2871 9.2871 11.9699 11.9699 13.4537 13.4537 13.6286 13.6286 k = 0.4844 0.0271 0.6124 ( 1125 PWs) bands (ev): 2.2478 2.2478 2.4371 2.4371 5.8145 5.8145 9.3048 9.3048 11.9504 11.9504 13.4247 13.4247 13.6529 13.6529 k = 0.4792 0.0361 0.6124 ( 1127 PWs) bands (ev): 2.2195 2.2195 2.4635 2.4635 5.8071 5.8071 9.3292 9.3292 11.9239 11.9239 13.4032 13.4032 13.6644 13.6644 k = 0.4740 0.0451 0.6124 ( 1125 PWs) bands (ev): 2.1901 2.1901 2.4908 2.4908 5.7979 5.7979 9.3601 9.3601 11.8915 11.8915 13.3886 13.3886 13.6623 13.6623 k = 0.4688 0.0541 0.6124 ( 1119 PWs) bands (ev): 2.1603 2.1603 2.5183 2.5183 5.7869 5.7869 9.3970 9.3970 11.8542 11.8542 13.3801 13.3801 13.6470 13.6470 k = 0.4635 0.0631 0.6124 ( 1119 PWs) bands (ev): 2.1304 2.1304 2.5459 2.5459 5.7745 5.7745 9.4393 9.4393 11.8129 11.8129 13.3766 13.3766 13.6199 13.6199 k = 0.4583 0.0722 0.6124 ( 1121 PWs) bands (ev): 2.1008 2.1008 2.5732 2.5732 5.7609 5.7609 9.4866 9.4866 11.7690 11.7690 13.3772 13.3772 13.5826 13.5826 k = 0.4531 0.0812 0.6124 ( 1119 PWs) bands (ev): 2.0719 2.0719 2.6000 2.6000 5.7464 5.7464 9.5381 9.5381 11.7234 11.7234 13.3809 13.3809 13.5371 13.5371 k = 0.4479 0.0902 0.6124 ( 1121 PWs) bands (ev): 2.0438 2.0438 2.6260 2.6260 5.7313 5.7313 9.5932 9.5932 11.6771 11.6771 13.3868 13.3868 13.4852 13.4852 k = 0.4427 0.0992 0.6124 ( 1123 PWs) bands (ev): 2.0168 2.0168 2.6512 2.6512 5.7159 5.7159 9.6511 9.6511 11.6310 11.6310 13.3925 13.3925 13.4303 13.4303 k = 0.4375 0.1083 0.6124 ( 1118 PWs) bands (ev): 1.9910 1.9910 2.6754 2.6754 5.7005 5.7005 9.7111 9.7111 11.5858 11.5858 13.3629 13.3629 13.4083 13.4083 k = 0.4323 0.1173 0.6124 ( 1122 PWs) bands (ev): 1.9667 1.9667 2.6983 2.6983 5.6853 5.6853 9.7722 9.7722 11.5422 11.5422 13.3018 13.3018 13.4162 13.4162 k = 0.4271 0.1263 0.6124 ( 1120 PWs) bands (ev): 1.9439 1.9439 2.7199 2.7199 5.6706 5.6706 9.8336 9.8336 11.5007 11.5007 13.2384 13.2384 13.4258 13.4258 k = 0.4219 0.1353 0.6124 ( 1124 PWs) bands (ev): 1.9229 1.9229 2.7398 2.7398 5.6567 5.6567 9.8942 9.8942 11.4620 11.4620 13.1752 13.1752 13.4354 13.4354 k = 0.4167 0.1443 0.6124 ( 1130 PWs) bands (ev): 1.9037 1.9037 2.7582 2.7582 5.6436 5.6436 9.9531 9.9531 11.4262 11.4262 13.1137 13.1137 13.4447 13.4447 k = 0.4115 0.1534 0.6124 ( 1128 PWs) bands (ev): 1.8866 1.8866 2.7747 2.7747 5.6318 5.6318 10.0091 10.0091 11.3939 11.3939 13.0550 13.0550 13.4534 13.4534 k = 0.4062 0.1624 0.6124 ( 1128 PWs) bands (ev): 1.8715 1.8715 2.7892 2.7892 5.6211 5.6211 10.0610 10.0610 11.3654 11.3654 13.0005 13.0005 13.4613 13.4613 k = 0.4010 0.1714 0.6124 ( 1132 PWs) bands (ev): 1.8586 1.8586 2.8017 2.8017 5.6119 5.6119 10.1078 10.1078 11.3408 11.3408 12.9514 12.9514 13.4681 13.4681 k = 0.3958 0.1804 0.6124 ( 1132 PWs) bands (ev): 1.8479 1.8479 2.8121 2.8121 5.6043 5.6043 10.1481 10.1481 11.3204 11.3204 12.9092 12.9092 13.4739 13.4739 k = 0.3906 0.1894 0.6124 ( 1132 PWs) bands (ev): 1.8396 1.8396 2.8203 2.8203 5.5982 5.5982 10.1809 10.1809 11.3044 11.3044 12.8748 12.8748 13.4785 13.4785 k = 0.3854 0.1985 0.6124 ( 1132 PWs) bands (ev): 1.8336 1.8336 2.8261 2.8261 5.5938 5.5938 10.2051 10.2051 11.2929 11.2929 12.8494 12.8494 13.4818 13.4818 k = 0.3802 0.2075 0.6124 ( 1135 PWs) bands (ev): 1.8300 1.8300 2.8297 2.8297 5.5912 5.5912 10.2200 10.2200 11.2860 11.2860 12.8338 12.8338 13.4838 13.4838 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.3696 0.2134 0.6036 ( 1135 PWs) bands (ev): 1.8340 1.8340 2.8064 2.8064 5.6524 5.6524 10.1475 10.1475 11.2273 11.2273 12.7645 12.7645 13.5962 13.5962 k = 0.3643 0.2103 0.5949 ( 1135 PWs) bands (ev): 1.8369 1.8369 2.7829 2.7829 5.7152 5.7152 10.0723 10.0723 11.1694 11.1694 12.7088 12.7088 13.7095 13.7095 k = 0.3589 0.2072 0.5861 ( 1131 PWs) bands (ev): 1.8374 1.8374 2.7607 2.7607 5.7785 5.7785 9.9995 9.9995 11.1099 11.1099 12.6617 12.6617 13.8243 13.8243 k = 0.3536 0.2041 0.5774 ( 1131 PWs) bands (ev): 1.8350 1.8350 2.7398 2.7398 5.8420 5.8420 9.9293 9.9293 11.0490 11.0490 12.6231 12.6231 13.9399 13.9399 k = 0.3482 0.2010 0.5686 ( 1131 PWs) bands (ev): 1.8297 1.8297 2.7203 2.7203 5.9056 5.9056 9.8618 9.8618 10.9867 10.9867 12.5930 12.5930 14.0562 14.0562 k = 0.3429 0.1979 0.5599 ( 1129 PWs) bands (ev): 1.8211 1.8211 2.7025 2.7025 5.9693 5.9693 9.7969 9.7969 10.9232 10.9232 12.5714 12.5714 14.1726 14.1726 k = 0.3375 0.1949 0.5511 ( 1125 PWs) bands (ev): 1.8092 1.8092 2.6863 2.6863 6.0328 6.0328 9.7349 9.7349 10.8585 10.8585 12.5578 12.5578 14.2887 14.2887 k = 0.3321 0.1918 0.5424 ( 1125 PWs) bands (ev): 1.7938 1.7938 2.6720 2.6720 6.0961 6.0961 9.6757 9.6757 10.7928 10.7928 12.5518 12.5518 14.4040 14.4040 k = 0.3268 0.1887 0.5336 ( 1125 PWs) bands (ev): 1.7746 1.7746 2.6597 2.6597 6.1592 6.1592 9.6194 9.6194 10.7261 10.7261 12.5527 12.5527 14.5179 14.5179 k = 0.3214 0.1856 0.5249 ( 1127 PWs) bands (ev): 1.7516 1.7516 2.6494 2.6494 6.2221 6.2221 9.5661 9.5661 10.6585 10.6585 12.5596 12.5596 14.6299 14.6299 k = 0.3161 0.1825 0.5161 ( 1131 PWs) bands (ev): 1.7247 1.7247 2.6412 2.6412 6.2847 6.2847 9.5157 9.5157 10.5901 10.5901 12.5713 12.5713 14.7393 14.7393 k = 0.3107 0.1794 0.5074 ( 1131 PWs) bands (ev): 1.6938 1.6938 2.6354 2.6354 6.3472 6.3472 9.4684 9.4684 10.5210 10.5210 12.5864 12.5864 14.8452 14.8452 k = 0.3054 0.1763 0.4986 ( 1131 PWs) bands (ev): 1.6589 1.6589 2.6319 2.6319 6.4094 6.4094 9.4242 9.4242 10.4512 10.4512 12.6033 12.6033 14.9469 14.9469 k = 0.3000 0.1732 0.4899 ( 1123 PWs) bands (ev): 1.6200 1.6200 2.6309 2.6309 6.4716 6.4716 9.3831 9.3831 10.3810 10.3810 12.6200 12.6200 15.0435 15.0435 k = 0.2946 0.1701 0.4811 ( 1123 PWs) bands (ev): 1.5771 1.5771 2.6325 2.6325 6.5338 6.5338 9.3450 9.3450 10.3104 10.3104 12.6344 12.6344 15.1338 15.1338 k = 0.2893 0.1670 0.4724 ( 1123 PWs) bands (ev): 1.5302 1.5302 2.6367 2.6367 6.5960 6.5960 9.3101 9.3101 10.2394 10.2394 12.6442 12.6442 15.2167 15.2167 k = 0.2839 0.1639 0.4637 ( 1119 PWs) bands (ev): 1.4795 1.4795 2.6435 2.6435 6.6583 6.6583 9.2784 9.2784 10.1682 10.1682 12.6474 12.6474 15.2910 15.2910 k = 0.2786 0.1608 0.4549 ( 1119 PWs) bands (ev): 1.4250 1.4250 2.6532 2.6532 6.7207 6.7207 9.2497 9.2497 10.0969 10.0969 12.6420 12.6420 15.3554 15.3554 k = 0.2732 0.1577 0.4462 ( 1119 PWs) bands (ev): 1.3669 1.3669 2.6657 2.6657 6.7834 6.7834 9.2242 9.2242 10.0255 10.0255 12.6264 12.6264 15.4084 15.4084 k = 0.2679 0.1546 0.4374 ( 1123 PWs) bands (ev): 1.3054 1.3054 2.6811 2.6811 6.8463 6.8463 9.2019 9.2019 9.9541 9.9541 12.5998 12.5998 15.4486 15.4486 k = 0.2625 0.1516 0.4287 ( 1123 PWs) bands (ev): 1.2406 1.2406 2.6995 2.6995 6.9094 6.9094 9.1826 9.1826 9.8829 9.8829 12.5619 12.5619 15.4747 15.4747 k = 0.2571 0.1485 0.4199 ( 1123 PWs) bands (ev): 1.1727 1.1727 2.7210 2.7210 6.9727 6.9727 9.1665 9.1665 9.8118 9.8118 12.5128 12.5128 15.4859 15.4859 k = 0.2518 0.1454 0.4112 ( 1123 PWs) bands (ev): 1.1019 1.1019 2.7455 2.7455 7.0362 7.0362 9.1534 9.1534 9.7411 9.7411 12.4534 12.4534 15.4812 15.4812 k = 0.2464 0.1423 0.4024 ( 1119 PWs) bands (ev): 1.0286 1.0286 2.7731 2.7731 7.0998 7.0998 9.1434 9.1434 9.6707 9.6707 12.3846 12.3846 15.4601 15.4601 k = 0.2411 0.1392 0.3937 ( 1119 PWs) bands (ev): 0.9528 0.9528 2.8040 2.8040 7.1633 7.1633 9.1365 9.1365 9.6008 9.6008 12.3078 12.3078 15.4225 15.4225 k = 0.2357 0.1361 0.3849 ( 1119 PWs) bands (ev): 0.8748 0.8748 2.8380 2.8380 7.2268 7.2268 9.1324 9.1324 9.5315 9.5315 12.2242 12.2242 15.3687 15.3687 k = 0.2304 0.1330 0.3762 ( 1119 PWs) bands (ev): 0.7949 0.7949 2.8753 2.8753 7.2899 7.2899 9.1313 9.1313 9.4629 9.4629 12.1352 12.1352 15.2990 15.2990 k = 0.2250 0.1299 0.3674 ( 1115 PWs) bands (ev): 0.7134 0.7134 2.9159 2.9159 7.3526 7.3526 9.1329 9.1329 9.3951 9.3951 12.0419 12.0419 15.2144 15.2144 k = 0.2196 0.1268 0.3587 ( 1115 PWs) bands (ev): 0.6304 0.6304 2.9598 2.9598 7.4146 7.4146 9.1370 9.1370 9.3284 9.3284 11.9454 11.9454 15.1160 15.1160 k = 0.2143 0.1237 0.3499 ( 1125 PWs) bands (ev): 0.5462 0.5462 3.0070 3.0070 7.4757 7.4757 9.1428 9.1428 9.2638 9.2638 11.8469 11.8469 15.0047 15.0047 k = 0.2089 0.1206 0.3412 ( 1119 PWs) bands (ev): 0.4610 0.4610 3.0576 3.0576 7.5357 7.5357 9.1455 9.1455 9.2057 9.2057 11.7471 11.7471 14.8820 14.8820 k = 0.2036 0.1175 0.3324 ( 1119 PWs) bands (ev): 0.3751 0.3751 3.1116 3.1116 7.5943 7.5943 9.1163 9.1163 9.1833 9.1833 11.6471 11.6471 14.7490 14.7490 k = 0.1982 0.1144 0.3237 ( 1119 PWs) bands (ev): 0.2887 0.2887 3.1690 3.1690 7.6511 7.6511 9.0587 9.0587 9.1930 9.1930 11.5475 11.5475 14.6067 14.6067 k = 0.1929 0.1113 0.3149 ( 1119 PWs) bands (ev): 0.2020 0.2020 3.2298 3.2298 7.7060 7.7060 8.9976 8.9976 9.2097 9.2097 11.4491 11.4491 14.4563 14.4563 k = 0.1875 0.1083 0.3062 ( 1115 PWs) bands (ev): 0.1152 0.1152 3.2941 3.2941 7.7585 7.7585 8.9366 8.9366 9.2299 9.2299 11.3525 11.3525 14.2987 14.2987 k = 0.1821 0.1052 0.2974 ( 1115 PWs) bands (ev): 0.0285 0.0285 3.3618 3.3618 7.8084 7.8084 8.8765 8.8765 9.2529 9.2529 11.2583 11.2583 14.1347 14.1347 k = 0.1768 0.1021 0.2887 ( 1119 PWs) bands (ev): -0.0578 -0.0578 3.4330 3.4330 7.8552 7.8552 8.8173 8.8173 9.2783 9.2783 11.1671 11.1671 13.9651 13.9651 k = 0.1714 0.0990 0.2799 ( 1123 PWs) bands (ev): -0.1436 -0.1436 3.5077 3.5077 7.8987 7.8987 8.7594 8.7594 9.3060 9.3060 11.0794 11.0794 13.7907 13.7907 k = 0.1661 0.0959 0.2712 ( 1115 PWs) bands (ev): -0.2286 -0.2286 3.5859 3.5859 7.9385 7.9385 8.7028 8.7028 9.3359 9.3359 10.9957 10.9957 13.6121 13.6121 k = 0.1607 0.0928 0.2624 ( 1115 PWs) bands (ev): -0.3128 -0.3128 3.6675 3.6675 7.9742 7.9742 8.6476 8.6476 9.3677 9.3677 10.9164 10.9164 13.4297 13.4297 k = 0.1554 0.0897 0.2537 ( 1115 PWs) bands (ev): -0.3958 -0.3958 3.7526 3.7526 8.0056 8.0056 8.5937 8.5937 9.4014 9.4014 10.8419 10.8419 13.2441 13.2441 k = 0.1500 0.0866 0.2449 ( 1115 PWs) bands (ev): -0.4776 -0.4776 3.8411 3.8411 8.0325 8.0325 8.5414 8.5414 9.4369 9.4369 10.7725 10.7725 13.0557 13.0557 k = 0.1446 0.0835 0.2362 ( 1115 PWs) bands (ev): -0.5580 -0.5580 3.9331 3.9331 8.0545 8.0545 8.4906 8.4906 9.4738 9.4738 10.7084 10.7084 12.8649 12.8649 k = 0.1393 0.0804 0.2275 ( 1115 PWs) bands (ev): -0.6368 -0.6368 4.0286 4.0286 8.0716 8.0716 8.4414 8.4414 9.5122 9.5122 10.6500 10.6500 12.6720 12.6720 k = 0.1339 0.0773 0.2187 ( 1121 PWs) bands (ev): -0.7140 -0.7140 4.1275 4.1275 8.0837 8.0837 8.3939 8.3939 9.5518 9.5518 10.5971 10.5971 12.4774 12.4774 k = 0.1286 0.0742 0.2100 ( 1121 PWs) bands (ev): -0.7892 -0.7892 4.2298 4.2298 8.0908 8.0908 8.3481 8.3481 9.5925 9.5925 10.5499 10.5499 12.2814 12.2814 k = 0.1232 0.0711 0.2012 ( 1121 PWs) bands (ev): -0.8624 -0.8624 4.3356 4.3356 8.0930 8.0930 8.3042 8.3042 9.6341 9.6341 10.5082 10.5082 12.0843 12.0843 k = 0.1179 0.0680 0.1925 ( 1121 PWs) bands (ev): -0.9335 -0.9335 4.4447 4.4447 8.0904 8.0904 8.2622 8.2622 9.6763 9.6763 10.4719 10.4719 11.8863 11.8863 k = 0.1125 0.0650 0.1837 ( 1129 PWs) bands (ev): -1.0023 -1.0023 4.5572 4.5572 8.0833 8.0833 8.2222 8.2222 9.7190 9.7190 10.4407 10.4407 11.6875 11.6875 k = 0.1071 0.0619 0.1750 ( 1127 PWs) bands (ev): -1.0687 -1.0687 4.6731 4.6731 8.0719 8.0719 8.1845 8.1845 9.7620 9.7620 10.4141 10.4141 11.4885 11.4885 k = 0.1018 0.0588 0.1662 ( 1123 PWs) bands (ev): -1.1327 -1.1327 4.7923 4.7923 8.0567 8.0567 8.1490 8.1490 9.8050 9.8050 10.3919 10.3919 11.2893 11.2893 k = 0.0964 0.0557 0.1575 ( 1125 PWs) bands (ev): -1.1940 -1.1940 4.9148 4.9148 8.0381 8.0381 8.1158 8.1158 9.8479 9.8479 10.3735 10.3735 11.0901 11.0901 k = 0.0911 0.0526 0.1487 ( 1125 PWs) bands (ev): -1.2526 -1.2526 5.0406 5.0406 8.0167 8.0167 8.0848 8.0848 9.8903 9.8903 10.3583 10.3583 10.8915 10.8915 k = 0.0857 0.0495 0.1400 ( 1125 PWs) bands (ev): -1.3083 -1.3083 5.1696 5.1696 7.9934 7.9934 8.0558 8.0558 9.9321 9.9321 10.3453 10.3453 10.6940 10.6940 k = 0.0804 0.0464 0.1312 ( 1125 PWs) bands (ev): -1.3612 -1.3612 5.3017 5.3017 7.9691 7.9691 8.0284 8.0284 9.9728 9.9728 10.3313 10.3313 10.5009 10.5009 k = 0.0750 0.0433 0.1225 ( 1123 PWs) bands (ev): -1.4111 -1.4111 5.4371 5.4371 7.9446 7.9446 8.0022 8.0022 10.0119 10.0119 10.2695 10.2695 10.3588 10.3588 k = 0.0696 0.0402 0.1137 ( 1117 PWs) bands (ev): -1.4578 -1.4578 5.5755 5.5755 7.9206 7.9206 7.9770 7.9770 10.0417 10.0417 10.0984 10.0984 10.3366 10.3366 k = 0.0643 0.0371 0.1050 ( 1117 PWs) bands (ev): -1.5015 -1.5015 5.7170 5.7170 7.8975 7.8975 7.9529 7.9529 9.8919 9.8919 10.0917 10.0917 10.3305 10.3305 k = 0.0589 0.0340 0.0962 ( 1117 PWs) bands (ev): -1.5419 -1.5419 5.8615 5.8615 7.8756 7.8756 7.9300 7.9300 9.6990 9.6990 10.1254 10.1254 10.3274 10.3274 k = 0.0536 0.0309 0.0875 ( 1117 PWs) bands (ev): -1.5790 -1.5790 6.0089 6.0089 7.8552 7.8552 7.9084 7.9084 9.5059 9.5059 10.1580 10.1580 10.3257 10.3257 k = 0.0482 0.0278 0.0787 ( 1117 PWs) bands (ev): -1.6127 -1.6127 6.1592 6.1592 7.8363 7.8363 7.8884 7.8884 9.3137 9.3137 10.1885 10.1885 10.3250 10.3250 k = 0.0429 0.0247 0.0700 ( 1111 PWs) bands (ev): -1.6431 -1.6431 6.3122 6.3122 7.8192 7.8192 7.8700 7.8700 9.1228 9.1228 10.2165 10.2165 10.3249 10.3249 k = 0.0375 0.0217 0.0612 ( 1111 PWs) bands (ev): -1.6700 -1.6700 6.4679 6.4679 7.8038 7.8038 7.8534 7.8534 8.9336 8.9336 10.2418 10.2418 10.3251 10.3251 k = 0.0321 0.0186 0.0525 ( 1115 PWs) bands (ev): -1.6934 -1.6934 6.6260 6.6260 7.7902 7.7902 7.8388 7.8388 8.7462 8.7462 10.2642 10.2642 10.3256 10.3256 k = 0.0268 0.0155 0.0437 ( 1115 PWs) bands (ev): -1.7132 -1.7132 6.7865 6.7865 7.7786 7.7786 7.8262 7.8262 8.5611 8.5611 10.2834 10.2834 10.3262 10.3262 k = 0.0214 0.0124 0.0350 ( 1119 PWs) bands (ev): -1.7295 -1.7295 6.9487 6.9487 7.7690 7.7690 7.8158 7.8158 8.3786 8.3786 10.2994 10.2994 10.3269 10.3269 k = 0.0161 0.0093 0.0262 ( 1125 PWs) bands (ev): -1.7423 -1.7423 7.1121 7.1121 7.7614 7.7614 7.8072 7.8072 8.1998 8.1998 10.3119 10.3119 10.3274 10.3274 k = 0.0107 0.0062 0.0175 ( 1135 PWs) bands (ev): -1.7514 -1.7514 7.2744 7.2744 7.7560 7.7560 7.8000 7.8000 8.0276 8.0276 10.3209 10.3209 10.3279 10.3279 k = 0.0054 0.0031 0.0087 ( 1139 PWs) bands (ev): -1.7568 -1.7568 7.4272 7.4272 7.7527 7.7527 7.7884 7.7884 7.8761 7.8761 10.3264 10.3264 10.3281 10.3281 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -1.7587 -1.7587 7.5153 7.5153 7.7516 7.7516 7.7516 7.7516 7.8214 7.8214 10.3282 10.3282 10.3282 10.3282 k = 0.0000 0.0000 0.0000 ( 1139 PWs) bands (ev): -1.7587 -1.7587 7.5153 7.5153 7.7516 7.7516 7.7516 7.7516 7.8214 7.8214 10.3282 10.3282 10.3282 10.3282 k = 0.0088 0.0051 0.0036 ( 1139 PWs) bands (ev): -1.7568 -1.7568 7.4268 7.4268 7.7526 7.7526 7.7885 7.7885 7.8765 7.8765 10.3272 10.3272 10.3273 10.3273 k = 0.0175 0.0101 0.0072 ( 1133 PWs) bands (ev): -1.7513 -1.7513 7.2736 7.2736 7.7558 7.7558 7.7999 7.7999 8.0287 8.0287 10.3242 10.3242 10.3246 10.3246 k = 0.0263 0.0152 0.0107 ( 1121 PWs) bands (ev): -1.7422 -1.7422 7.1111 7.1111 7.7611 7.7611 7.8070 7.8070 8.2016 8.2016 10.3193 10.3193 10.3200 10.3200 k = 0.0351 0.0203 0.0143 ( 1115 PWs) bands (ev): -1.7294 -1.7294 6.9476 6.9476 7.7684 7.7684 7.8153 7.8153 8.3810 8.3810 10.3125 10.3125 10.3138 10.3138 k = 0.0439 0.0253 0.0179 ( 1115 PWs) bands (ev): -1.7130 -1.7130 6.7853 6.7853 7.7778 7.7778 7.8254 7.8254 8.5642 8.5642 10.3039 10.3039 10.3060 10.3060 k = 0.0526 0.0304 0.0215 ( 1115 PWs) bands (ev): -1.6931 -1.6931 6.6250 6.6250 7.7890 7.7890 7.8375 7.8375 8.7500 8.7500 10.2936 10.2936 10.2967 10.2967 k = 0.0614 0.0355 0.0251 ( 1115 PWs) bands (ev): -1.6696 -1.6696 6.4672 6.4672 7.8022 7.8022 7.8515 7.8515 8.9380 8.9380 10.2820 10.2820 10.2861 10.2861 k = 0.0702 0.0405 0.0286 ( 1109 PWs) bands (ev): -1.6426 -1.6426 6.3120 6.3120 7.8170 7.8170 7.8673 7.8673 9.1276 9.1276 10.2691 10.2691 10.2744 10.2744 k = 0.0789 0.0456 0.0322 ( 1112 PWs) bands (ev): -1.6122 -1.6122 6.1596 6.1596 7.8334 7.8334 7.8849 7.8849 9.3187 9.3187 10.2553 10.2553 10.2618 10.2618 k = 0.0877 0.0506 0.0358 ( 1118 PWs) bands (ev): -1.5785 -1.5785 6.0102 6.0102 7.8513 7.8513 7.9041 7.9041 9.5108 9.5108 10.2409 10.2409 10.2486 10.2486 k = 0.0965 0.0557 0.0394 ( 1124 PWs) bands (ev): -1.5414 -1.5414 5.8638 5.8638 7.8704 7.8704 7.9247 7.9247 9.7034 9.7034 10.2265 10.2265 10.2350 10.2350 k = 0.1053 0.0608 0.0430 ( 1125 PWs) bands (ev): -1.5011 -1.5011 5.7206 5.7206 7.8907 7.8907 7.9465 7.9465 9.8952 9.8952 10.2133 10.2133 10.2214 10.2214 k = 0.1140 0.0658 0.0466 ( 1128 PWs) bands (ev): -1.4576 -1.4576 5.5807 5.5807 7.9118 7.9118 7.9694 7.9694 10.0784 10.0784 10.2081 10.2081 10.2094 10.2094 k = 0.1228 0.0709 0.0501 ( 1128 PWs) bands (ev): -1.4111 -1.4111 5.4441 5.4441 7.9335 7.9335 7.9930 7.9930 10.1598 10.1598 10.1954 10.1954 10.3080 10.3080 k = 0.1316 0.0760 0.0537 ( 1131 PWs) bands (ev): -1.3617 -1.3617 5.3109 5.3109 7.9556 7.9556 8.0171 8.0171 10.1549 10.1549 10.1838 10.1838 10.4937 10.4937 k = 0.1404 0.0810 0.0573 ( 1131 PWs) bands (ev): -1.3094 -1.3094 5.1811 5.1811 7.9778 7.9778 8.0415 8.0415 10.1441 10.1441 10.1735 10.1735 10.6859 10.6859 k = 0.1491 0.0861 0.0609 ( 1131 PWs) bands (ev): -1.2544 -1.2544 5.0549 5.0549 7.9997 7.9997 8.0658 8.0658 10.1336 10.1336 10.1651 10.1651 10.8787 10.8787 k = 0.1579 0.0912 0.0645 ( 1131 PWs) bands (ev): -1.1969 -1.1969 4.9324 4.9324 8.0212 8.0212 8.0896 8.0896 10.1248 10.1248 10.1589 10.1589 11.0706 11.0706 k = 0.1667 0.0962 0.0680 ( 1122 PWs) bands (ev): -1.1369 -1.1369 4.8136 4.8136 8.0417 8.0417 8.1127 8.1127 10.1183 10.1183 10.1553 10.1553 11.2610 11.2610 k = 0.1754 0.1013 0.0716 ( 1122 PWs) bands (ev): -1.0747 -1.0747 4.6985 4.6985 8.0611 8.0611 8.1346 8.1346 10.1147 10.1147 10.1548 10.1548 11.4491 11.4491 k = 0.1842 0.1064 0.0752 ( 1122 PWs) bands (ev): -1.0104 -1.0104 4.5874 4.5874 8.0790 8.0790 8.1550 8.1550 10.1145 10.1145 10.1578 10.1578 11.6343 11.6343 k = 0.1930 0.1114 0.0788 ( 1122 PWs) bands (ev): -0.9443 -0.9443 4.4802 4.4802 8.0950 8.0950 8.1735 8.1735 10.1181 10.1181 10.1646 10.1646 11.8160 11.8160 k = 0.2018 0.1165 0.0824 ( 1122 PWs) bands (ev): -0.8764 -0.8764 4.3771 4.3771 8.1091 8.1091 8.1899 8.1899 10.1259 10.1259 10.1755 10.1755 11.9932 11.9932 k = 0.2105 0.1215 0.0859 ( 1119 PWs) bands (ev): -0.8071 -0.8071 4.2781 4.2781 8.1208 8.1208 8.2039 8.2039 10.1382 10.1382 10.1908 10.1908 12.1652 12.1652 k = 0.2193 0.1266 0.0895 ( 1119 PWs) bands (ev): -0.7365 -0.7365 4.1834 4.1834 8.1300 8.1300 8.2152 8.2152 10.1553 10.1553 10.2108 10.2108 12.3311 12.3311 k = 0.2281 0.1317 0.0931 ( 1116 PWs) bands (ev): -0.6650 -0.6650 4.0931 4.0931 8.1367 8.1367 8.2237 8.2237 10.1774 10.1774 10.2355 10.2355 12.4899 12.4899 k = 0.2368 0.1367 0.0967 ( 1116 PWs) bands (ev): -0.5928 -0.5928 4.0072 4.0072 8.1407 8.1407 8.2293 8.2293 10.2045 10.2045 10.2649 10.2649 12.6406 12.6406 k = 0.2456 0.1418 0.1003 ( 1116 PWs) bands (ev): -0.5201 -0.5201 3.9259 3.9259 8.1421 8.1421 8.2320 8.2320 10.2367 10.2367 10.2992 10.2992 12.7822 12.7822 k = 0.2544 0.1469 0.1039 ( 1116 PWs) bands (ev): -0.4474 -0.4474 3.8493 3.8493 8.1409 8.1409 8.2319 8.2319 10.2738 10.2738 10.3381 10.3381 12.9136 12.9136 k = 0.2632 0.1519 0.1074 ( 1113 PWs) bands (ev): -0.3748 -0.3748 3.7776 3.7776 8.1372 8.1372 8.2290 8.2290 10.3157 10.3157 10.3815 10.3815 13.0341 13.0341 k = 0.2719 0.1570 0.1110 ( 1119 PWs) bands (ev): -0.3027 -0.3027 3.7107 3.7107 8.1313 8.1313 8.2237 8.2237 10.3621 10.3621 10.4291 10.4291 13.1429 13.1429 k = 0.2807 0.1621 0.1146 ( 1119 PWs) bands (ev): -0.2315 -0.2315 3.6489 3.6489 8.1233 8.1233 8.2160 8.2160 10.4127 10.4127 10.4808 10.4808 13.2396 13.2396 k = 0.2895 0.1671 0.1182 ( 1119 PWs) bands (ev): -0.1616 -0.1616 3.5923 3.5923 8.1135 8.1135 8.2062 8.2062 10.4672 10.4672 10.5360 10.5360 13.3239 13.3239 k = 0.2982 0.1722 0.1218 ( 1113 PWs) bands (ev): -0.0932 -0.0932 3.5409 3.5409 8.1021 8.1021 8.1947 8.1947 10.5251 10.5251 10.5945 10.5945 13.3961 13.3961 k = 0.3070 0.1773 0.1253 ( 1113 PWs) bands (ev): -0.0267 -0.0267 3.4947 3.4947 8.0892 8.0892 8.1817 8.1817 10.5860 10.5860 10.6558 10.6558 13.4565 13.4565 k = 0.3158 0.1823 0.1289 ( 1119 PWs) bands (ev): 0.0375 0.0375 3.4540 3.4540 8.0753 8.0753 8.1674 8.1674 10.6494 10.6494 10.7195 10.7195 13.5059 13.5059 k = 0.3246 0.1874 0.1325 ( 1125 PWs) bands (ev): 0.0991 0.0991 3.4185 3.4185 8.0605 8.0605 8.1522 8.1522 10.7149 10.7149 10.7851 10.7851 13.5452 13.5452 k = 0.3333 0.1925 0.1361 ( 1131 PWs) bands (ev): 0.1578 0.1578 3.3884 3.3884 8.0451 8.0451 8.1363 8.1363 10.7821 10.7821 10.8523 10.8523 13.5756 13.5756 k = 0.3421 0.1975 0.1397 ( 1131 PWs) bands (ev): 0.2133 0.2133 3.3636 3.3636 8.0293 8.0293 8.1200 8.1200 10.8503 10.8503 10.9205 10.9205 13.5982 13.5982 k = 0.3509 0.2026 0.1432 ( 1131 PWs) bands (ev): 0.2654 0.2654 3.3439 3.3439 8.0133 8.0133 8.1034 8.1034 10.9191 10.9191 10.9892 10.9892 13.6144 13.6144 k = 0.3596 0.2076 0.1468 ( 1131 PWs) bands (ev): 0.3139 0.3139 3.3291 3.3291 7.9972 7.9972 8.0868 8.0868 10.9880 10.9880 11.0580 11.0580 13.6251 13.6251 k = 0.3684 0.2127 0.1504 ( 1125 PWs) bands (ev): 0.3587 0.3587 3.3190 3.3190 7.9814 7.9814 8.0704 8.0704 11.0565 11.0565 11.1263 11.1263 13.6316 13.6316 k = 0.3772 0.2178 0.1540 ( 1125 PWs) bands (ev): 0.3997 0.3997 3.3132 3.3132 7.9658 7.9658 8.0544 8.0544 11.1240 11.1240 11.1936 11.1936 13.6349 13.6349 k = 0.3860 0.2228 0.1576 ( 1125 PWs) bands (ev): 0.4369 0.4369 3.3114 3.3114 7.9508 7.9508 8.0388 8.0388 11.1900 11.1900 11.2594 11.2594 13.6357 13.6357 k = 0.3947 0.2279 0.1612 ( 1125 PWs) bands (ev): 0.4704 0.4704 3.3129 3.3129 7.9364 7.9364 8.0239 8.0239 11.2540 11.2540 11.3231 11.3231 13.6348 13.6348 k = 0.4035 0.2330 0.1647 ( 1125 PWs) bands (ev): 0.5002 0.5002 3.3174 3.3174 7.9227 7.9227 8.0097 8.0097 11.3155 11.3155 11.3843 11.3843 13.6330 13.6330 k = 0.4123 0.2380 0.1683 ( 1125 PWs) bands (ev): 0.5264 0.5264 3.3242 3.3242 7.9099 7.9099 7.9965 7.9965 11.3738 11.3738 11.4424 11.4424 13.6307 13.6307 k = 0.4211 0.2431 0.1719 ( 1125 PWs) bands (ev): 0.5493 0.5493 3.3328 3.3328 7.8980 7.8980 7.9842 7.9842 11.4286 11.4286 11.4969 11.4969 13.6285 13.6285 k = 0.4298 0.2482 0.1755 ( 1119 PWs) bands (ev): 0.5691 0.5691 3.3425 3.3425 7.8872 7.8872 7.9730 7.9730 11.4792 11.4792 11.5473 11.5473 13.6265 13.6265 k = 0.4386 0.2532 0.1791 ( 1119 PWs) bands (ev): 0.5859 0.5859 3.3528 3.3528 7.8775 7.8775 7.9629 7.9629 11.5252 11.5252 11.5931 11.5931 13.6250 13.6250 k = 0.4474 0.2583 0.1826 ( 1119 PWs) bands (ev): 0.5999 0.5999 3.3630 3.3630 7.8689 7.8689 7.9541 7.9541 11.5661 11.5661 11.6338 11.6338 13.6241 13.6241 k = 0.4561 0.2634 0.1862 ( 1119 PWs) bands (ev): 0.6114 0.6114 3.3727 3.3727 7.8616 7.8616 7.9465 7.9465 11.6016 11.6016 11.6691 11.6691 13.6238 13.6238 k = 0.4649 0.2684 0.1898 ( 1119 PWs) bands (ev): 0.6205 0.6205 3.3813 3.3813 7.8555 7.8555 7.9403 7.9403 11.6311 11.6311 11.6985 11.6985 13.6240 13.6240 k = 0.4737 0.2735 0.1934 ( 1119 PWs) bands (ev): 0.6274 0.6274 3.3885 3.3885 7.8508 7.8508 7.9353 7.9353 11.6545 11.6545 11.7217 11.7217 13.6244 13.6244 k = 0.4825 0.2785 0.1970 ( 1119 PWs) bands (ev): 0.6323 0.6323 3.3938 3.3938 7.8473 7.8473 7.9318 7.9318 11.6713 11.6713 11.7385 11.7385 13.6250 13.6250 k = 0.4912 0.2836 0.2005 ( 1113 PWs) bands (ev): 0.6352 0.6352 3.3972 3.3972 7.8453 7.8453 7.9297 7.9297 11.6815 11.6815 11.7486 11.7486 13.6255 13.6255 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): 0.6361 0.6361 3.3983 3.3983 7.8446 7.8446 7.9290 7.9290 11.6850 11.6850 11.7520 11.7520 13.6257 13.6257 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): 0.6361 0.6361 3.3983 3.3983 7.8446 7.8446 7.9290 7.9290 11.6850 11.6850 11.7520 11.7520 13.6257 13.6257 k = 0.5030 0.2799 0.2091 ( 1114 PWs) bands (ev): 0.6377 0.6377 3.3970 3.3970 7.8436 7.8436 7.9281 7.9281 11.6852 11.6852 11.7522 11.7522 13.6333 13.6333 k = 0.5061 0.2711 0.2141 ( 1120 PWs) bands (ev): 0.6425 0.6425 3.3929 3.3929 7.8396 7.8396 7.9266 7.9266 11.6858 11.6858 11.7529 11.7529 13.6563 13.6563 k = 0.5091 0.2623 0.2191 ( 1124 PWs) bands (ev): 0.6505 0.6505 3.3863 3.3863 7.8297 7.8297 7.9274 7.9274 11.6862 11.6862 11.7548 11.7548 13.6943 13.6943 k = 0.5122 0.2535 0.2240 ( 1124 PWs) bands (ev): 0.6617 0.6617 3.3771 3.3771 7.8116 7.8116 7.9332 7.9332 11.6858 11.6858 11.7586 11.7586 13.7467 13.7467 k = 0.5152 0.2447 0.2290 ( 1129 PWs) bands (ev): 0.6760 0.6760 3.3654 3.3654 7.7847 7.7847 7.9450 7.9450 11.6838 11.6838 11.7652 11.7652 13.8130 13.8130 k = 0.5183 0.2359 0.2340 ( 1129 PWs) bands (ev): 0.6934 0.6934 3.3512 3.3512 7.7498 7.7498 7.9622 7.9622 11.6797 11.6797 11.7753 11.7753 13.8923 13.8923 k = 0.5213 0.2271 0.2390 ( 1125 PWs) bands (ev): 0.7139 0.7139 3.3347 3.3347 7.7082 7.7082 7.9842 7.9842 11.6734 11.6734 11.7892 11.7892 13.9837 13.9837 k = 0.5244 0.2183 0.2440 ( 1123 PWs) bands (ev): 0.7373 0.7373 3.3159 3.3159 7.6608 7.6608 8.0106 8.0106 11.6650 11.6650 11.8067 11.8067 14.0863 14.0863 k = 0.5274 0.2095 0.2489 ( 1125 PWs) bands (ev): 0.7637 0.7637 3.2950 3.2950 7.6083 7.6083 8.0410 8.0410 11.6547 11.6547 11.8276 11.8276 14.1986 14.1986 k = 0.5305 0.2007 0.2539 ( 1125 PWs) bands (ev): 0.7929 0.7929 3.2721 3.2721 7.5516 7.5516 8.0753 8.0753 11.6429 11.6429 11.8518 11.8518 14.3178 14.3178 k = 0.5335 0.1919 0.2589 ( 1123 PWs) bands (ev): 0.8248 0.8248 3.2474 3.2474 7.4912 7.4912 8.1132 8.1132 11.6295 11.6295 11.8789 11.8789 14.4195 14.4195 k = 0.5366 0.1831 0.2639 ( 1119 PWs) bands (ev): 0.8593 0.8593 3.2210 3.2210 7.4277 7.4277 8.1548 8.1548 11.6149 11.6149 11.9087 11.9087 14.4203 14.4203 k = 0.5396 0.1743 0.2688 ( 1119 PWs) bands (ev): 0.8963 0.8963 3.1931 3.1931 7.3617 7.3617 8.2000 8.2000 11.5992 11.5992 11.9408 11.9408 14.3910 14.3910 k = 0.5427 0.1655 0.2738 ( 1119 PWs) bands (ev): 0.9357 0.9357 3.1639 3.1639 7.2936 7.2936 8.2486 8.2486 11.5823 11.5823 11.9748 11.9748 14.3574 14.3574 k = 0.5457 0.1567 0.2788 ( 1119 PWs) bands (ev): 0.9774 0.9774 3.1336 3.1336 7.2239 7.2239 8.3005 8.3005 11.5646 11.5646 12.0106 12.0106 14.3224 14.3224 k = 0.5488 0.1479 0.2838 ( 1119 PWs) bands (ev): 1.0210 1.0210 3.1023 3.1023 7.1529 7.1529 8.3557 8.3557 11.5460 11.5460 12.0475 12.0475 14.2868 14.2868 k = 0.5518 0.1391 0.2888 ( 1119 PWs) bands (ev): 1.0665 1.0665 3.0704 3.0704 7.0811 7.0811 8.4142 8.4142 11.5268 11.5268 12.0852 12.0852 14.2513 14.2513 k = 0.5549 0.1303 0.2937 ( 1121 PWs) bands (ev): 1.1137 1.1137 3.0380 3.0380 7.0087 7.0087 8.4757 8.4757 11.5069 11.5069 12.1234 12.1234 14.2164 14.2164 k = 0.5579 0.1215 0.2987 ( 1121 PWs) bands (ev): 1.1622 1.1622 3.0054 3.0054 6.9360 6.9360 8.5402 8.5402 11.4864 11.4864 12.1614 12.1614 14.1826 14.1826 k = 0.5610 0.1127 0.3037 ( 1125 PWs) bands (ev): 1.2119 1.2119 2.9728 2.9728 6.8632 6.8632 8.6077 8.6077 11.4656 11.4656 12.1990 12.1990 14.1503 14.1503 k = 0.5640 0.1039 0.3087 ( 1125 PWs) bands (ev): 1.2625 1.2625 2.9407 2.9407 6.7907 6.7907 8.6779 8.6779 11.4445 11.4445 12.2356 12.2356 14.1200 14.1200 k = 0.5671 0.0951 0.3137 ( 1127 PWs) bands (ev): 1.3136 1.3136 2.9091 2.9091 6.7184 6.7184 8.7507 8.7507 11.4233 11.4233 12.2709 12.2709 14.0920 14.0920 k = 0.5701 0.0863 0.3186 ( 1127 PWs) bands (ev): 1.3649 1.3649 2.8786 2.8786 6.6467 6.6467 8.8260 8.8260 11.4020 11.4020 12.3046 12.3046 14.0665 14.0665 k = 0.5732 0.0774 0.3236 ( 1123 PWs) bands (ev): 1.4160 1.4160 2.8494 2.8494 6.5756 6.5756 8.9036 8.9036 11.3808 11.3808 12.3365 12.3365 14.0436 14.0436 k = 0.5762 0.0686 0.3286 ( 1125 PWs) bands (ev): 1.4664 1.4664 2.8219 2.8219 6.5052 6.5052 8.9834 8.9834 11.3598 11.3598 12.3664 12.3664 14.0232 14.0232 k = 0.5793 0.0598 0.3336 ( 1125 PWs) bands (ev): 1.5155 1.5155 2.7965 2.7965 6.4357 6.4357 9.0651 9.0651 11.3392 11.3392 12.3942 12.3942 14.0052 14.0052 k = 0.5823 0.0510 0.3385 ( 1124 PWs) bands (ev): 1.5630 1.5630 2.7738 2.7738 6.3672 6.3672 9.1484 9.1484 11.3192 11.3192 12.4202 12.4202 13.9889 13.9889 k = 0.5854 0.0422 0.3435 ( 1124 PWs) bands (ev): 1.6081 1.6081 2.7541 2.7541 6.2998 6.2998 9.2331 9.2331 11.2999 11.2999 12.4445 12.4445 13.9739 13.9739 k = 0.5884 0.0334 0.3485 ( 1120 PWs) bands (ev): 1.6502 1.6502 2.7380 2.7380 6.2336 6.2336 9.3190 9.3190 11.2816 11.2816 12.4676 12.4676 13.9591 13.9591 k = 0.5915 0.0246 0.3535 ( 1124 PWs) bands (ev): 1.6888 1.6888 2.7259 2.7259 6.1687 6.1687 9.4055 9.4055 11.2645 11.2645 12.4899 12.4899 13.9437 13.9437 k = 0.5945 0.0158 0.3585 ( 1124 PWs) bands (ev): 1.7233 1.7233 2.7182 2.7182 6.1051 6.1051 9.4923 9.4923 11.2490 11.2490 12.5120 12.5120 13.9264 13.9264 k = 0.5976 0.0070 0.3634 ( 1127 PWs) bands (ev): 1.7531 1.7531 2.7151 2.7151 6.0431 6.0431 9.5790 9.5790 11.2353 11.2353 12.5345 12.5345 13.9061 13.9061 k = 0.6006-0.0018 0.3684 ( 1129 PWs) bands (ev): 1.7780 1.7780 2.7167 2.7167 5.9828 5.9828 9.6649 9.6649 11.2239 11.2239 12.5580 12.5580 13.8817 13.8817 k = 0.6037-0.0106 0.3734 ( 1129 PWs) bands (ev): 1.7979 1.7979 2.7228 2.7228 5.9244 5.9244 9.7493 9.7493 11.2151 11.2151 12.5832 12.5832 13.8522 13.8522 k = 0.6067-0.0194 0.3784 ( 1131 PWs) bands (ev): 1.8130 1.8130 2.7330 2.7330 5.8680 5.8680 9.8315 9.8315 11.2097 11.2097 12.6105 12.6105 13.8167 13.8167 k = 0.6098-0.0282 0.3834 ( 1133 PWs) bands (ev): 1.8235 1.8235 2.7465 2.7465 5.8140 5.8140 9.9107 9.9107 11.2082 11.2082 12.6405 12.6405 13.7749 13.7749 k = 0.6128-0.0370 0.3883 ( 1133 PWs) bands (ev): 1.8300 1.8300 2.7626 2.7626 5.7627 5.7627 9.9857 9.9857 11.2113 11.2113 12.6734 12.6734 13.7266 13.7266 k = 0.6159-0.0458 0.3933 ( 1133 PWs) bands (ev): 1.8331 1.8331 2.7802 2.7802 5.7142 5.7142 10.0557 10.0557 11.2198 11.2198 12.7093 12.7093 13.6720 13.6720 k = 0.6189-0.0546 0.3983 ( 1133 PWs) bands (ev): 1.8335 1.8335 2.7982 2.7982 5.6691 5.6691 10.1195 10.1195 11.2344 11.2344 12.7480 12.7480 13.6122 13.6122 k = 0.6220-0.0634 0.4033 ( 1135 PWs) bands (ev): 1.8318 1.8318 2.8154 2.8154 5.6276 5.6276 10.1761 10.1761 11.2555 11.2555 12.7884 12.7884 13.5487 13.5487 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.6198-0.0692 0.4168 ( 1135 PWs) bands (ev): 1.8300 1.8300 2.8297 2.8297 5.5912 5.5912 10.2200 10.2200 11.2860 11.2860 12.8338 12.8338 13.4838 13.4838 k = 0.6146-0.0662 0.4253 ( 1132 PWs) bands (ev): 1.8336 1.8336 2.8261 2.8261 5.5938 5.5938 10.2051 10.2051 11.2929 11.2929 12.8494 12.8494 13.4818 13.4818 k = 0.6094-0.0631 0.4338 ( 1132 PWs) bands (ev): 1.8396 1.8396 2.8203 2.8203 5.5982 5.5982 10.1809 10.1809 11.3044 11.3044 12.8748 12.8748 13.4785 13.4785 k = 0.6042-0.0601 0.4423 ( 1132 PWs) bands (ev): 1.8479 1.8479 2.8121 2.8121 5.6043 5.6043 10.1481 10.1481 11.3204 11.3204 12.9092 12.9092 13.4739 13.4739 k = 0.5990-0.0571 0.4508 ( 1132 PWs) bands (ev): 1.8586 1.8586 2.8017 2.8017 5.6119 5.6119 10.1078 10.1078 11.3408 11.3408 12.9514 12.9514 13.4681 13.4681 k = 0.5938-0.0541 0.4593 ( 1128 PWs) bands (ev): 1.8715 1.8715 2.7892 2.7892 5.6211 5.6211 10.0610 10.0610 11.3654 11.3654 13.0005 13.0005 13.4613 13.4613 k = 0.5885-0.0511 0.4678 ( 1128 PWs) bands (ev): 1.8866 1.8866 2.7747 2.7747 5.6318 5.6318 10.0091 10.0091 11.3939 11.3939 13.0550 13.0550 13.4534 13.4534 k = 0.5833-0.0481 0.4763 ( 1130 PWs) bands (ev): 1.9037 1.9037 2.7582 2.7582 5.6436 5.6436 9.9531 9.9531 11.4262 11.4262 13.1137 13.1137 13.4447 13.4447 k = 0.5781-0.0451 0.4848 ( 1124 PWs) bands (ev): 1.9229 1.9229 2.7398 2.7398 5.6567 5.6567 9.8942 9.8942 11.4620 11.4620 13.1752 13.1752 13.4354 13.4354 k = 0.5729-0.0421 0.4933 ( 1120 PWs) bands (ev): 1.9439 1.9439 2.7199 2.7199 5.6706 5.6706 9.8336 9.8336 11.5007 11.5007 13.2384 13.2384 13.4258 13.4258 k = 0.5677-0.0391 0.5018 ( 1122 PWs) bands (ev): 1.9667 1.9667 2.6983 2.6983 5.6853 5.6853 9.7722 9.7722 11.5422 11.5422 13.3018 13.3018 13.4162 13.4162 k = 0.5625-0.0361 0.5103 ( 1118 PWs) bands (ev): 1.9910 1.9910 2.6754 2.6754 5.7005 5.7005 9.7111 9.7111 11.5858 11.5858 13.3629 13.3629 13.4083 13.4083 k = 0.5573-0.0331 0.5188 ( 1123 PWs) bands (ev): 2.0168 2.0168 2.6512 2.6512 5.7159 5.7159 9.6511 9.6511 11.6310 11.6310 13.3925 13.3925 13.4303 13.4303 k = 0.5521-0.0301 0.5273 ( 1121 PWs) bands (ev): 2.0438 2.0438 2.6260 2.6260 5.7313 5.7313 9.5932 9.5932 11.6771 11.6771 13.3868 13.3868 13.4852 13.4852 k = 0.5469-0.0271 0.5358 ( 1119 PWs) bands (ev): 2.0719 2.0719 2.6000 2.6000 5.7464 5.7464 9.5381 9.5381 11.7234 11.7234 13.3809 13.3809 13.5371 13.5371 k = 0.5417-0.0241 0.5443 ( 1121 PWs) bands (ev): 2.1008 2.1008 2.5732 2.5732 5.7609 5.7609 9.4866 9.4866 11.7690 11.7690 13.3772 13.3772 13.5826 13.5826 k = 0.5365-0.0210 0.5528 ( 1119 PWs) bands (ev): 2.1304 2.1304 2.5459 2.5459 5.7745 5.7745 9.4393 9.4393 11.8129 11.8129 13.3766 13.3766 13.6199 13.6199 k = 0.5312-0.0180 0.5613 ( 1119 PWs) bands (ev): 2.1603 2.1603 2.5183 2.5183 5.7869 5.7869 9.3970 9.3970 11.8542 11.8542 13.3801 13.3801 13.6470 13.6470 k = 0.5260-0.0150 0.5698 ( 1125 PWs) bands (ev): 2.1901 2.1901 2.4908 2.4908 5.7979 5.7979 9.3601 9.3601 11.8915 11.8915 13.3886 13.3886 13.6623 13.6623 k = 0.5208-0.0120 0.5784 ( 1127 PWs) bands (ev): 2.2195 2.2195 2.4635 2.4635 5.8071 5.8071 9.3292 9.3292 11.9239 11.9239 13.4032 13.4032 13.6644 13.6644 k = 0.5156-0.0090 0.5869 ( 1125 PWs) bands (ev): 2.2478 2.2478 2.4371 2.4371 5.8145 5.8145 9.3048 9.3048 11.9504 11.9504 13.4247 13.4247 13.6529 13.6529 k = 0.5104-0.0060 0.5954 ( 1124 PWs) bands (ev): 2.2739 2.2739 2.4126 2.4126 5.8197 5.8197 9.2871 9.2871 11.9699 11.9699 13.4537 13.4537 13.6286 13.6286 k = 0.5052-0.0030 0.6039 ( 1124 PWs) bands (ev): 2.2947 2.2947 2.3929 2.3929 5.8229 5.8229 9.2764 9.2764 11.9818 11.9818 13.4895 13.4895 13.5938 13.5938 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): 2.3035 2.3035 2.3845 2.3845 5.8239 5.8239 9.2729 9.2729 11.9858 11.9858 13.5185 13.5185 13.5645 13.5645 k = 0.5000-0.0000 0.6124 ( 1124 PWs) bands (ev): 2.3035 2.3035 2.3845 2.3845 5.8239 5.8239 9.2729 9.2729 11.9858 11.9858 13.5185 13.5185 13.5645 13.5645 k = 0.5000 0.0061 0.6037 ( 1124 PWs) bands (ev): 2.3028 2.3028 2.3839 2.3839 5.8255 5.8255 9.2739 9.2739 11.9775 11.9775 13.5191 13.5191 13.5648 13.5648 k = 0.5000 0.0123 0.5950 ( 1124 PWs) bands (ev): 2.3004 2.3004 2.3825 2.3825 5.8302 5.8302 9.2770 9.2770 11.9533 11.9533 13.5182 13.5182 13.5678 13.5678 k = 0.5000 0.0184 0.5863 ( 1126 PWs) bands (ev): 2.2951 2.2951 2.3814 2.3814 5.8381 5.8381 9.2818 9.2818 11.9148 11.9148 13.5108 13.5108 13.5775 13.5775 k = 0.5000 0.0246 0.5776 ( 1128 PWs) bands (ev): 2.2855 2.2855 2.3823 2.3823 5.8490 5.8490 9.2882 9.2882 11.8645 11.8645 13.4955 13.4955 13.5939 13.5939 k = 0.5000 0.0307 0.5689 ( 1130 PWs) bands (ev): 2.2705 2.2705 2.3862 2.3862 5.8631 5.8631 9.2956 9.2956 11.8050 11.8050 13.4736 13.4736 13.6141 13.6141 k = 0.5000 0.0369 0.5603 ( 1124 PWs) bands (ev): 2.2501 2.2501 2.3934 2.3934 5.8803 5.8803 9.3035 9.3035 11.7393 11.7393 13.4461 13.4461 13.6360 13.6360 k = 0.5000 0.0430 0.5516 ( 1122 PWs) bands (ev): 2.2244 2.2244 2.4038 2.4038 5.9005 5.9005 9.3112 9.3112 11.6698 11.6698 13.4137 13.4137 13.6583 13.6583 k = 0.5000 0.0491 0.5429 ( 1122 PWs) bands (ev): 2.1942 2.1942 2.4168 2.4168 5.9238 5.9238 9.3179 9.3179 11.5992 11.5992 13.3768 13.3768 13.6802 13.6802 k = 0.5000 0.0553 0.5342 ( 1122 PWs) bands (ev): 2.1598 2.1598 2.4324 2.4324 5.9501 5.9501 9.3227 9.3227 11.5297 11.5297 13.3360 13.3360 13.7015 13.7015 k = 0.5000 0.0614 0.5255 ( 1122 PWs) bands (ev): 2.1218 2.1218 2.4501 2.4501 5.9795 5.9795 9.3245 9.3245 11.4633 11.4633 13.2915 13.2915 13.7220 13.7220 k = 0.5000 0.0676 0.5168 ( 1122 PWs) bands (ev): 2.0804 2.0804 2.4699 2.4699 6.0117 6.0117 9.3225 9.3225 11.4017 11.4017 13.2437 13.2437 13.7420 13.7420 k = 0.5000 0.0737 0.5081 ( 1118 PWs) bands (ev): 2.0362 2.0362 2.4916 2.4916 6.0469 6.0469 9.3156 9.3156 11.3466 11.3466 13.1930 13.1930 13.7615 13.7615 k = 0.5000 0.0798 0.4995 ( 1118 PWs) bands (ev): 1.9893 1.9893 2.5150 2.5150 6.0850 6.0850 9.3029 9.3029 11.2992 11.2992 13.1397 13.1397 13.7810 13.7810 k = 0.5000 0.0860 0.4908 ( 1116 PWs) bands (ev): 1.9401 1.9401 2.5400 2.5400 6.1259 6.1259 9.2839 9.2839 11.2605 11.2605 13.0842 13.0842 13.8005 13.8005 k = 0.5000 0.0921 0.4821 ( 1120 PWs) bands (ev): 1.8889 1.8889 2.5665 2.5665 6.1695 6.1695 9.2581 9.2581 11.2309 11.2309 13.0268 13.0268 13.8204 13.8204 k = 0.5000 0.0983 0.4734 ( 1120 PWs) bands (ev): 1.8361 1.8361 2.5945 2.5945 6.2159 6.2159 9.2254 9.2254 11.2106 11.2106 12.9678 12.9678 13.8409 13.8409 k = 0.5000 0.1044 0.4647 ( 1114 PWs) bands (ev): 1.7819 1.7819 2.6238 2.6238 6.2648 6.2648 9.1860 9.1860 11.1993 11.1993 12.9076 12.9076 13.8623 13.8623 k = 0.5000 0.1106 0.4560 ( 1120 PWs) bands (ev): 1.7267 1.7267 2.6543 2.6543 6.3163 6.3163 9.1406 9.1406 11.1966 11.1966 12.8464 12.8464 13.8847 13.8847 k = 0.5000 0.1167 0.4473 ( 1120 PWs) bands (ev): 1.6706 1.6706 2.6858 2.6858 6.3702 6.3702 9.0898 9.0898 11.2015 11.2015 12.7846 12.7846 13.9083 13.9083 k = 0.5000 0.1228 0.4386 ( 1120 PWs) bands (ev): 1.6141 1.6141 2.7183 2.7183 6.4264 6.4264 9.0344 9.0344 11.2130 11.2130 12.7225 12.7225 13.9332 13.9332 k = 0.5000 0.1290 0.4300 ( 1120 PWs) bands (ev): 1.5573 1.5573 2.7515 2.7515 6.4848 6.4848 8.9754 8.9754 11.2300 11.2300 12.6603 12.6603 13.9595 13.9595 k = 0.5000 0.1351 0.4213 ( 1118 PWs) bands (ev): 1.5005 1.5005 2.7855 2.7855 6.5453 6.5453 8.9137 8.9137 11.2516 11.2516 12.5983 12.5983 13.9872 13.9872 k = 0.5000 0.1413 0.4126 ( 1118 PWs) bands (ev): 1.4440 1.4440 2.8200 2.8200 6.6077 6.6077 8.8502 8.8502 11.2766 11.2766 12.5368 12.5368 14.0164 14.0164 k = 0.5000 0.1474 0.4039 ( 1118 PWs) bands (ev): 1.3879 1.3879 2.8548 2.8548 6.6719 6.6719 8.7857 8.7857 11.3042 11.3042 12.4760 12.4760 14.0470 14.0470 k = 0.5000 0.1536 0.3952 ( 1120 PWs) bands (ev): 1.3326 1.3326 2.8899 2.8899 6.7377 6.7377 8.7208 8.7208 11.3334 11.3334 12.4161 12.4161 14.0791 14.0791 k = 0.5000 0.1597 0.3865 ( 1118 PWs) bands (ev): 1.2783 1.2783 2.9251 2.9251 6.8048 6.8048 8.6562 8.6562 11.3635 11.3635 12.3575 12.3575 14.1123 14.1123 k = 0.5000 0.1658 0.3778 ( 1118 PWs) bands (ev): 1.2251 1.2251 2.9602 2.9602 6.8731 6.8731 8.5924 8.5924 11.3940 11.3940 12.3004 12.3004 14.1467 14.1467 k = 0.5000 0.1720 0.3692 ( 1122 PWs) bands (ev): 1.1732 1.1732 2.9951 2.9951 6.9423 6.9423 8.5299 8.5299 11.4242 11.4242 12.2450 12.2450 14.1820 14.1820 k = 0.5000 0.1781 0.3605 ( 1122 PWs) bands (ev): 1.1229 1.1229 3.0296 3.0296 7.0121 7.0122 8.4692 8.4692 11.4537 11.4537 12.1916 12.1916 14.2180 14.2180 k = 0.5000 0.1843 0.3518 ( 1122 PWs) bands (ev): 1.0743 1.0743 3.0634 3.0634 7.0823 7.0823 8.4105 8.4105 11.4822 11.4822 12.1403 12.1403 14.2544 14.2544 k = 0.5000 0.1904 0.3431 ( 1120 PWs) bands (ev): 1.0276 1.0276 3.0966 3.0966 7.1524 7.1524 8.3541 8.3541 11.5094 11.5094 12.0914 12.0914 14.2910 14.2910 k = 0.5000 0.1965 0.3344 ( 1120 PWs) bands (ev): 0.9830 0.9830 3.1288 3.1288 7.2220 7.2220 8.3003 8.3003 11.5350 11.5350 12.0451 12.0451 14.3274 14.3274 k = 0.5000 0.2027 0.3257 ( 1118 PWs) bands (ev): 0.9405 0.9405 3.1600 3.1600 7.2909 7.2909 8.2493 8.2493 11.5590 11.5590 12.0017 12.0017 14.3632 14.3632 k = 0.5000 0.2088 0.3170 ( 1122 PWs) bands (ev): 0.9004 0.9004 3.1898 3.1898 7.3584 7.3584 8.2013 8.2013 11.5811 11.5811 11.9612 11.9612 14.3983 14.3983 k = 0.5000 0.2150 0.3084 ( 1124 PWs) bands (ev): 0.8627 0.8627 3.2183 3.2183 7.4242 7.4242 8.1565 8.1565 11.6014 11.6014 11.9240 11.9240 14.4321 14.4321 k = 0.5000 0.2211 0.2997 ( 1124 PWs) bands (ev): 0.8276 0.8276 3.2451 3.2451 7.4877 7.4877 8.1150 8.1150 11.6197 11.6197 11.8901 11.8901 14.4580 14.4580 k = 0.5000 0.2273 0.2910 ( 1124 PWs) bands (ev): 0.7952 0.7952 3.2703 3.2703 7.5483 7.5483 8.0769 8.0769 11.6359 11.6359 11.8597 11.8597 14.3329 14.3329 k = 0.5000 0.2334 0.2823 ( 1124 PWs) bands (ev): 0.7656 0.7656 3.2935 3.2935 7.6053 7.6053 8.0425 8.0425 11.6501 11.6501 11.8331 11.8331 14.2083 14.2083 k = 0.5000 0.2395 0.2736 ( 1124 PWs) bands (ev): 0.7388 0.7388 3.3147 3.3147 7.6582 7.6582 8.0119 8.0119 11.6621 11.6621 11.8102 11.8102 14.0934 14.0934 k = 0.5000 0.2457 0.2649 ( 1124 PWs) bands (ev): 0.7150 0.7150 3.3338 3.3338 7.7061 7.7061 7.9853 7.9853 11.6717 11.6717 11.7913 11.7913 13.9890 13.9890 k = 0.5000 0.2518 0.2562 ( 1128 PWs) bands (ev): 0.6943 0.6943 3.3505 3.3505 7.7482 7.7482 7.9630 7.9630 11.6789 11.6789 11.7765 11.7765 13.8961 13.8961 k = 0.5000 0.2580 0.2476 ( 1126 PWs) bands (ev): 0.6766 0.6766 3.3649 3.3649 7.7836 7.7836 7.9455 7.9455 11.6835 11.6835 11.7658 11.7658 13.8157 13.8157 k = 0.5000 0.2641 0.2389 ( 1126 PWs) bands (ev): 0.6621 0.6621 3.3768 3.3768 7.8110 7.8110 7.9335 7.9335 11.6857 11.6857 11.7588 11.7588 13.7485 13.7485 k = 0.5000 0.2702 0.2302 ( 1126 PWs) bands (ev): 0.6507 0.6507 3.3861 3.3861 7.8294 7.8294 7.9275 7.9275 11.6862 11.6862 11.7549 11.7549 13.6953 13.6953 k = 0.5000 0.2764 0.2215 ( 1120 PWs) bands (ev): 0.6426 0.6426 3.3929 3.3929 7.8395 7.8395 7.9266 7.9266 11.6858 11.6858 11.7530 11.7530 13.6568 13.6568 k = 0.5000 0.2825 0.2128 ( 1110 PWs) bands (ev): 0.6378 0.6378 3.3969 3.3969 7.8436 7.8436 7.9281 7.9281 11.6852 11.6852 11.7522 11.7522 13.6335 13.6335 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): 0.6361 0.6361 3.3983 3.3983 7.8446 7.8446 7.9290 7.9290 11.6850 11.6850 11.7520 11.7520 13.6257 13.6257 k = 0.5000 0.2887 0.2041 ( 1104 PWs) bands (ev): 0.6361 0.6361 3.3983 3.3983 7.8446 7.8446 7.9290 7.9290 11.6850 11.6850 11.7520 11.7520 13.6257 13.6257 k = 0.4970 0.2869 0.2141 ( 1114 PWs) bands (ev): 0.6377 0.6377 3.3970 3.3970 7.8436 7.8436 7.9281 7.9281 11.6852 11.6852 11.7522 11.7522 13.6333 13.6333 k = 0.4939 0.2852 0.2240 ( 1120 PWs) bands (ev): 0.6425 0.6425 3.3929 3.3929 7.8396 7.8396 7.9266 7.9266 11.6858 11.6858 11.7529 11.7529 13.6563 13.6563 k = 0.4909 0.2834 0.2340 ( 1124 PWs) bands (ev): 0.6505 0.6505 3.3863 3.3863 7.8297 7.8297 7.9274 7.9274 11.6862 11.6862 11.7548 11.7548 13.6943 13.6943 k = 0.4878 0.2816 0.2440 ( 1124 PWs) bands (ev): 0.6617 0.6617 3.3771 3.3771 7.8116 7.8116 7.9332 7.9332 11.6858 11.6858 11.7586 11.7586 13.7467 13.7467 k = 0.4848 0.2799 0.2539 ( 1129 PWs) bands (ev): 0.6760 0.6760 3.3654 3.3654 7.7847 7.7847 7.9450 7.9450 11.6838 11.6838 11.7652 11.7652 13.8130 13.8130 k = 0.4817 0.2781 0.2639 ( 1129 PWs) bands (ev): 0.6934 0.6934 3.3512 3.3512 7.7498 7.7498 7.9622 7.9622 11.6797 11.6797 11.7753 11.7753 13.8923 13.8923 k = 0.4787 0.2764 0.2738 ( 1125 PWs) bands (ev): 0.7139 0.7139 3.3347 3.3347 7.7082 7.7082 7.9842 7.9842 11.6734 11.6734 11.7892 11.7892 13.9837 13.9837 k = 0.4756 0.2746 0.2838 ( 1123 PWs) bands (ev): 0.7373 0.7373 3.3159 3.3159 7.6608 7.6608 8.0106 8.0106 11.6650 11.6650 11.8067 11.8067 14.0863 14.0863 k = 0.4726 0.2728 0.2937 ( 1125 PWs) bands (ev): 0.7637 0.7637 3.2950 3.2950 7.6083 7.6083 8.0410 8.0410 11.6547 11.6547 11.8276 11.8276 14.1986 14.1986 k = 0.4695 0.2711 0.3037 ( 1125 PWs) bands (ev): 0.7929 0.7929 3.2721 3.2721 7.5516 7.5516 8.0753 8.0753 11.6429 11.6429 11.8518 11.8518 14.3178 14.3178 k = 0.4665 0.2693 0.3137 ( 1123 PWs) bands (ev): 0.8248 0.8248 3.2474 3.2474 7.4912 7.4912 8.1132 8.1132 11.6295 11.6295 11.8789 11.8789 14.4195 14.4195 k = 0.4634 0.2676 0.3236 ( 1119 PWs) bands (ev): 0.8593 0.8593 3.2210 3.2210 7.4277 7.4277 8.1548 8.1548 11.6149 11.6149 11.9087 11.9087 14.4203 14.4203 k = 0.4604 0.2658 0.3336 ( 1119 PWs) bands (ev): 0.8963 0.8963 3.1931 3.1931 7.3617 7.3617 8.2000 8.2000 11.5992 11.5992 11.9408 11.9408 14.3910 14.3910 k = 0.4573 0.2640 0.3435 ( 1119 PWs) bands (ev): 0.9357 0.9357 3.1639 3.1639 7.2936 7.2936 8.2486 8.2486 11.5823 11.5823 11.9748 11.9748 14.3574 14.3574 k = 0.4543 0.2623 0.3535 ( 1119 PWs) bands (ev): 0.9774 0.9774 3.1336 3.1336 7.2239 7.2239 8.3005 8.3005 11.5646 11.5646 12.0106 12.0106 14.3224 14.3224 k = 0.4512 0.2605 0.3634 ( 1119 PWs) bands (ev): 1.0210 1.0210 3.1023 3.1023 7.1529 7.1529 8.3557 8.3557 11.5460 11.5460 12.0475 12.0475 14.2868 14.2868 k = 0.4482 0.2588 0.3734 ( 1119 PWs) bands (ev): 1.0665 1.0665 3.0704 3.0704 7.0811 7.0811 8.4142 8.4142 11.5268 11.5268 12.0852 12.0852 14.2513 14.2513 k = 0.4451 0.2570 0.3834 ( 1121 PWs) bands (ev): 1.1137 1.1137 3.0380 3.0380 7.0087 7.0087 8.4757 8.4757 11.5069 11.5069 12.1234 12.1234 14.2164 14.2164 k = 0.4421 0.2552 0.3933 ( 1121 PWs) bands (ev): 1.1622 1.1622 3.0054 3.0054 6.9360 6.9360 8.5402 8.5402 11.4864 11.4864 12.1614 12.1614 14.1826 14.1826 k = 0.4390 0.2535 0.4033 ( 1125 PWs) bands (ev): 1.2119 1.2119 2.9728 2.9728 6.8632 6.8632 8.6077 8.6077 11.4656 11.4656 12.1990 12.1990 14.1503 14.1503 k = 0.4360 0.2517 0.4132 ( 1125 PWs) bands (ev): 1.2625 1.2625 2.9407 2.9407 6.7907 6.7907 8.6779 8.6779 11.4445 11.4445 12.2356 12.2356 14.1200 14.1200 k = 0.4329 0.2500 0.4232 ( 1127 PWs) bands (ev): 1.3136 1.3136 2.9091 2.9091 6.7184 6.7184 8.7507 8.7507 11.4233 11.4233 12.2709 12.2709 14.0920 14.0920 k = 0.4299 0.2482 0.4331 ( 1127 PWs) bands (ev): 1.3649 1.3649 2.8786 2.8786 6.6467 6.6467 8.8260 8.8260 11.4020 11.4020 12.3046 12.3046 14.0665 14.0665 k = 0.4268 0.2464 0.4431 ( 1123 PWs) bands (ev): 1.4160 1.4160 2.8494 2.8494 6.5756 6.5756 8.9036 8.9036 11.3808 11.3808 12.3365 12.3365 14.0436 14.0436 k = 0.4238 0.2447 0.4531 ( 1125 PWs) bands (ev): 1.4664 1.4664 2.8219 2.8219 6.5052 6.5052 8.9834 8.9834 11.3598 11.3598 12.3664 12.3664 14.0232 14.0232 k = 0.4207 0.2429 0.4630 ( 1125 PWs) bands (ev): 1.5155 1.5155 2.7965 2.7965 6.4357 6.4357 9.0651 9.0651 11.3392 11.3392 12.3942 12.3942 14.0052 14.0052 k = 0.4177 0.2411 0.4730 ( 1124 PWs) bands (ev): 1.5630 1.5630 2.7738 2.7738 6.3672 6.3672 9.1484 9.1484 11.3192 11.3192 12.4202 12.4202 13.9889 13.9889 k = 0.4146 0.2394 0.4829 ( 1124 PWs) bands (ev): 1.6081 1.6081 2.7541 2.7541 6.2998 6.2998 9.2331 9.2331 11.2999 11.2999 12.4445 12.4445 13.9739 13.9739 k = 0.4116 0.2376 0.4929 ( 1120 PWs) bands (ev): 1.6502 1.6502 2.7380 2.7380 6.2336 6.2336 9.3190 9.3190 11.2816 11.2816 12.4676 12.4676 13.9591 13.9591 k = 0.4085 0.2359 0.5028 ( 1124 PWs) bands (ev): 1.6888 1.6888 2.7259 2.7259 6.1687 6.1687 9.4055 9.4055 11.2645 11.2645 12.4899 12.4899 13.9437 13.9437 k = 0.4055 0.2341 0.5128 ( 1124 PWs) bands (ev): 1.7233 1.7233 2.7182 2.7182 6.1051 6.1051 9.4923 9.4923 11.2490 11.2490 12.5120 12.5120 13.9264 13.9264 k = 0.4024 0.2323 0.5228 ( 1127 PWs) bands (ev): 1.7531 1.7531 2.7151 2.7151 6.0431 6.0431 9.5790 9.5790 11.2353 11.2353 12.5345 12.5345 13.9061 13.9061 k = 0.3994 0.2306 0.5327 ( 1129 PWs) bands (ev): 1.7780 1.7780 2.7167 2.7167 5.9828 5.9828 9.6649 9.6649 11.2239 11.2239 12.5580 12.5580 13.8817 13.8817 k = 0.3963 0.2288 0.5427 ( 1129 PWs) bands (ev): 1.7979 1.7979 2.7228 2.7228 5.9244 5.9244 9.7493 9.7493 11.2151 11.2151 12.5832 12.5832 13.8522 13.8522 k = 0.3933 0.2271 0.5526 ( 1131 PWs) bands (ev): 1.8130 1.8130 2.7330 2.7330 5.8680 5.8680 9.8315 9.8315 11.2097 11.2097 12.6105 12.6105 13.8167 13.8167 k = 0.3902 0.2253 0.5626 ( 1133 PWs) bands (ev): 1.8235 1.8235 2.7465 2.7465 5.8140 5.8140 9.9107 9.9107 11.2082 11.2082 12.6405 12.6405 13.7749 13.7749 k = 0.3872 0.2235 0.5725 ( 1133 PWs) bands (ev): 1.8300 1.8300 2.7626 2.7626 5.7627 5.7627 9.9857 9.9857 11.2113 11.2113 12.6734 12.6734 13.7266 13.7266 k = 0.3841 0.2218 0.5825 ( 1133 PWs) bands (ev): 1.8331 1.8331 2.7802 2.7802 5.7142 5.7142 10.0557 10.0557 11.2198 11.2198 12.7093 12.7093 13.6720 13.6720 k = 0.3811 0.2200 0.5925 ( 1133 PWs) bands (ev): 1.8335 1.8335 2.7982 2.7982 5.6691 5.6691 10.1195 10.1195 11.2344 11.2344 12.7480 12.7480 13.6122 13.6122 k = 0.3780 0.2183 0.6024 ( 1135 PWs) bands (ev): 1.8318 1.8318 2.8154 2.8154 5.6276 5.6276 10.1761 10.1761 11.2555 11.2555 12.7884 12.7884 13.5487 13.5487 k = 0.3750 0.2165 0.6124 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.6250-0.0722 0.4082 ( 1135 PWs) bands (ev): 1.8288 1.8288 2.8308 2.8308 5.5903 5.5903 10.2250 10.2250 11.2837 11.2837 12.8286 12.8286 13.4845 13.4845 k = 0.6198-0.0812 0.4082 ( 1135 PWs) bands (ev): 1.8217 1.8217 2.8555 2.8555 5.5306 5.5306 10.3024 10.3024 11.3368 11.3368 12.8986 12.8986 13.3778 13.3778 k = 0.6146-0.0902 0.4082 ( 1132 PWs) bands (ev): 1.8129 1.8129 2.8808 2.8808 5.4720 5.4720 10.3818 10.3818 11.3883 11.3883 12.9760 12.9760 13.2734 13.2734 k = 0.6094-0.0992 0.4082 ( 1128 PWs) bands (ev): 1.8026 1.8026 2.9067 2.9067 5.4145 5.4145 10.4629 10.4629 11.4380 11.4380 13.0598 13.0598 13.1720 13.1720 k = 0.6042-0.1083 0.4082 ( 1128 PWs) bands (ev): 1.7911 1.7911 2.9330 2.9330 5.3583 5.3583 10.5457 10.5457 11.4859 11.4859 13.0696 13.0696 13.1541 13.1541 k = 0.5990-0.1173 0.4082 ( 1124 PWs) bands (ev): 1.7785 1.7785 2.9594 2.9594 5.3038 5.3038 10.6298 10.6298 11.5319 11.5319 12.9742 12.9742 13.2506 13.2506 k = 0.5938-0.1263 0.4082 ( 1122 PWs) bands (ev): 1.7651 1.7651 2.9860 2.9860 5.2509 5.2509 10.7151 10.7151 11.5760 11.5760 12.8811 12.8811 13.3539 13.3539 k = 0.5885-0.1353 0.4082 ( 1122 PWs) bands (ev): 1.7511 1.7511 3.0124 3.0124 5.2000 5.2000 10.8013 10.8013 11.6180 11.6180 12.7913 12.7913 13.4627 13.4627 k = 0.5833-0.1443 0.4082 ( 1130 PWs) bands (ev): 1.7367 1.7367 3.0385 3.0385 5.1512 5.1512 10.8881 10.8881 11.6579 11.6579 12.7051 12.7051 13.5765 13.5765 k = 0.5781-0.1534 0.4082 ( 1126 PWs) bands (ev): 1.7221 1.7221 3.0641 3.0641 5.1046 5.1046 10.9751 10.9751 11.6957 11.6957 12.6229 12.6229 13.6947 13.6947 k = 0.5729-0.1624 0.4082 ( 1126 PWs) bands (ev): 1.7075 1.7075 3.0892 3.0892 5.0604 5.0604 11.0620 11.0620 11.7313 11.7313 12.5448 12.5448 13.8167 13.8167 k = 0.5677-0.1714 0.4082 ( 1126 PWs) bands (ev): 1.6930 1.6930 3.1134 3.1134 5.0187 5.0187 11.1483 11.1483 11.7646 11.7646 12.4711 12.4711 13.9419 13.9419 k = 0.5625-0.1804 0.4082 ( 1130 PWs) bands (ev): 1.6789 1.6789 3.1366 3.1366 4.9797 4.9797 11.2335 11.2335 11.7956 11.7956 12.4021 12.4021 14.0696 14.0696 k = 0.5573-0.1894 0.4082 ( 1126 PWs) bands (ev): 1.6653 1.6653 3.1588 3.1588 4.9434 4.9434 11.3169 11.3169 11.8242 11.8242 12.3379 12.3379 14.1989 14.1989 k = 0.5521-0.1985 0.4082 ( 1126 PWs) bands (ev): 1.6524 1.6524 3.1796 3.1796 4.9099 4.9099 11.3979 11.3979 11.8503 11.8503 12.2789 12.2789 14.3290 14.3290 k = 0.5469-0.2075 0.4082 ( 1126 PWs) bands (ev): 1.6402 1.6402 3.1990 3.1990 4.8794 4.8794 11.4756 11.4756 11.8738 11.8738 12.2254 12.2254 14.4588 14.4588 k = 0.5417-0.2165 0.4082 ( 1128 PWs) bands (ev): 1.6290 1.6290 3.2167 3.2167 4.8519 4.8519 11.5492 11.5492 11.8945 11.8945 12.1776 12.1776 14.5870 14.5870 k = 0.5365-0.2255 0.4082 ( 1128 PWs) bands (ev): 1.6188 1.6188 3.2328 3.2328 4.8276 4.8276 11.6175 11.6175 11.9123 11.9123 12.1360 12.1360 14.7118 14.7118 k = 0.5312-0.2345 0.4082 ( 1128 PWs) bands (ev): 1.6098 1.6098 3.2469 3.2469 4.8063 4.8063 11.6796 11.6796 11.9267 11.9267 12.1012 12.1012 14.8307 14.8307 k = 0.5260-0.2436 0.4082 ( 1118 PWs) bands (ev): 1.6020 1.6020 3.2592 3.2592 4.7882 4.7882 11.7342 11.7342 11.9371 11.9371 12.0740 12.0740 14.9405 14.9405 k = 0.5208-0.2526 0.4082 ( 1118 PWs) bands (ev): 1.5956 1.5956 3.2693 3.2693 4.7734 4.7734 11.7801 11.7801 11.9428 11.9428 12.0551 12.0551 15.0356 15.0356 k = 0.5156-0.2616 0.4082 ( 1118 PWs) bands (ev): 1.5905 1.5905 3.2772 3.2772 4.7618 4.7618 11.8164 11.8164 11.9441 11.9441 12.0443 12.0443 15.1085 15.1085 k = 0.5104-0.2706 0.4082 ( 1114 PWs) bands (ev): 1.5868 1.5868 3.2830 3.2830 4.7536 4.7536 11.8423 11.8423 11.9424 11.9424 12.0399 12.0399 15.1521 15.1521 k = 0.5052-0.2797 0.4082 ( 1106 PWs) bands (ev): 1.5845 1.5845 3.2865 3.2865 4.7486 4.7486 11.8577 11.8577 11.9404 11.9404 12.0389 12.0389 15.1697 15.1697 k = 0.5000-0.2887 0.4082 ( 1106 PWs) bands (ev): 1.5838 1.5838 3.2876 3.2876 4.7469 4.7469 11.8628 11.8628 11.9395 11.9395 12.0388 12.0388 15.1735 15.1735 Writing output data file ZrH2.save init_run : 0.04s CPU 0.14s WALL ( 1 calls) electrons : 21.72s CPU 22.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.72s CPU 22.44s 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 : 0.00s CPU 0.01s WALL ( 437 calls) cegterg : 19.61s CPU 19.97s WALL ( 460 calls) Called by sum_band: Called by *egterg: h_psi : 9.39s CPU 9.77s WALL ( 6832 calls) s_psi : 0.04s CPU 0.04s WALL ( 6832 calls) g_psi : 0.05s CPU 0.02s WALL ( 5935 calls) cdiaghg : 10.22s CPU 10.22s WALL ( 6372 calls) cegterg:over : 0.58s CPU 0.62s WALL ( 5935 calls) cegterg:upda : 0.36s CPU 0.46s WALL ( 5935 calls) cegterg:last : 0.18s CPU 0.23s WALL ( 1291 calls) cdiaghg:chol : 0.67s CPU 0.60s WALL ( 6372 calls) cdiaghg:inve : 0.17s CPU 0.14s WALL ( 6372 calls) cdiaghg:para : 0.72s CPU 0.79s WALL ( 12744 calls) Called by h_psi: h_psi:vloc : 8.92s CPU 9.35s WALL ( 6832 calls) h_psi:vnl : 0.46s CPU 0.40s WALL ( 6832 calls) add_vuspsi : 0.13s CPU 0.12s WALL ( 6832 calls) General routines calbec : 0.32s CPU 0.27s WALL ( 6832 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.56s CPU 8.90s WALL ( 252264 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.07s WALL ( 874 calls) Parallel routines fft_scatter : 4.21s CPU 4.62s WALL ( 252287 calls) PWSCF : 26.01s CPU 36.67s WALL This run was terminated on: 19:11:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. 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