Program PHONON v.6.4.1 starts on 14Dec2020 at 16:45:38 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 96 processors MPI processes distributed on 8 nodes R & G space division: proc/nbgrp/npool/nimage = 96 Reading data from directory: ./122.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ba.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 18 5 1262 442 73 Max 39 19 6 1265 448 79 Sum 3659 1815 565 121301 42863 7333 autoval = -.8289E+01 Irreps are as follows: mode # 1 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = -.5795E+01 Irreps are as follows: mode # 2 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = -.4992E+01 Irreps are as follows: mode # 3 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = -.3007E+01 Irreps are as follows: mode # 4 ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = -.1897E+01 Irreps are as follows: mode # 5 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = -.1264E+01 Irreps are as follows: mode # 6 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.6316E+00 Irreps are as follows: mode # 7 ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.9555E+00 Irreps are as follows: mode # 8 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.1788E+01 Irreps are as follows: mode # 9 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.2377E+01 Irreps are as follows: mode # 10 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 0.00000 ) autoval = 0.3721E+01 Irreps are as follows: mode # 11 ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.5485E+01 Irreps are as follows: mode # 12 ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.9203E+01 Irreps are as follows: mode # 13 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -1.00000 0.00000 ) ( 0.00000 0.00000 ) autoval = 0.1039E+02 Irreps are as follows: mode # 14 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -1.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) autoval = 0.1092E+02 Irreps are as follows: mode # 15 ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Calculation of q = 0.0000000 0.0000000 0.0000000 Normal modes for Ba22 bravais-lattice index = 0 lattice parameter (alat) = 13.3173 a.u. unit-cell volume = 683.5182 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 480.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 13.31729 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.0000 0.3955 0.9185 ) a(2) = ( 0.3984 0.0000 0.9185 ) a(3) = ( 0.3984 0.3955 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.2552 1.2643 0.5444 ) b(2) = ( 1.2552 -1.2643 0.5444 ) b(3) = ( 1.2552 1.2643 -0.5444 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Fe 55.8450 tau( 1) = ( 0.19918 0.19775 0.45924 ) 2 Fe 55.8450 tau( 2) = ( -0.19918 -0.19775 -0.45924 ) 3 As 74.9210 tau( 3) = ( 0.00000 0.00000 0.64991 ) 4 As 74.9210 tau( 4) = ( 0.00000 0.00000 -0.64991 ) 5 Ba 137.3270 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) 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 [0,0,1] cryst. s( 2) = ( 0 1 -1 ) ( 1 0 -1 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 0 -1 1 ) ( 0 -1 0 ) ( 1 -1 0 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 0 1 ) ( -1 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 0 -1 1 ) ( -1 0 1 ) ( 0 0 1 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 0 1 -1 ) ( 0 1 0 ) ( -1 1 0 ) 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 0 -1 ) ( 1 -1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) This transformation sends q -> -q+G isym = 9 identity cryst. s( 9) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 9) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff = 2156.3203 ( 1263 G-vectors) FFT grid: ( 96, 96, 54) G cutoff = 1078.1602 ( 448 G-vectors) smooth grid: ( 72, 72, 40) number of k points= 653 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013021 k( 2) = ( 0.2091929 0.2107091 -0.0907306), wk = 0.0026042 k( 3) = ( 0.4183858 0.4214181 -0.1814611), wk = 0.0026042 k( 4) = ( -0.6275787 -0.6321272 0.2721917), wk = 0.0052083 k( 5) = ( 0.0784473 -0.0790159 0.0340240), wk = 0.0052083 k( 6) = ( 0.2876402 0.1316932 -0.0567066), wk = 0.0026042 k( 7) = ( 0.4968331 0.3424022 -0.1474372), wk = 0.0026042 k( 8) = ( -0.5491314 -0.7111431 0.3062157), wk = 0.0052083 k( 9) = ( -0.3399385 -0.5004340 0.2154851), wk = 0.0026042 k( 10) = ( -0.1307456 -0.2897250 0.1247545), wk = 0.0026042 k( 11) = ( 0.1568947 -0.1580318 0.0680479), wk = 0.0052083 k( 12) = ( 0.3660876 0.0526773 -0.0226826), wk = 0.0026042 k( 13) = ( 0.5752805 0.2633863 -0.1134132), wk = 0.0026042 k( 14) = ( -0.4706840 -0.7901590 0.3402396), wk = 0.0052083 k( 15) = ( -0.2614911 -0.5794499 0.2495091), wk = 0.0026042 k( 16) = ( -0.0522982 -0.3687409 0.1587785), wk = 0.0026042 k( 17) = ( 0.2353420 -0.2370477 0.1020719), wk = 0.0052083 k( 18) = ( 0.4445349 -0.0263386 0.0113413), wk = 0.0026042 k( 19) = ( 0.6537278 0.1843704 -0.0793893), wk = 0.0026042 k( 20) = ( -0.3922367 -0.8691749 0.3742636), wk = 0.0052083 k( 21) = ( -0.1830438 -0.6584658 0.2835330), wk = 0.0026042 k( 22) = ( 0.0261491 -0.4477568 0.1928025), wk = 0.0026042 k( 23) = ( 0.3137894 -0.3160636 0.1360959), wk = 0.0052083 k( 24) = ( 0.5229823 -0.1053545 0.0453653), wk = 0.0026042 k( 25) = ( 0.7321752 0.1053545 -0.0453653), wk = 0.0026042 k( 26) = ( -0.3137894 -0.9481908 0.4082876), wk = 0.0052083 k( 27) = ( -0.1045965 -0.7374817 0.3175570), wk = 0.0026042 k( 28) = ( 0.1045965 -0.5267727 0.2268264), wk = 0.0026042 k( 29) = ( 0.3922367 -0.3950795 0.1701198), wk = 0.0052083 k( 30) = ( 0.6014296 -0.1843704 0.0793893), wk = 0.0026042 k( 31) = ( 0.8106225 0.0263386 -0.0113413), wk = 0.0026042 k( 32) = ( -0.2353420 -1.0272067 0.4423115), wk = 0.0052083 k( 33) = ( -0.0261491 -0.8164976 0.3515810), wk = 0.0026042 k( 34) = ( 0.1830438 -0.6057886 0.2608504), wk = 0.0026042 k( 35) = ( 0.4706840 -0.4740954 0.2041438), wk = 0.0052083 k( 36) = ( 0.6798769 -0.2633863 0.1134132), wk = 0.0026042 k( 37) = ( 0.8890698 -0.0526773 0.0226826), wk = 0.0026042 k( 38) = ( -0.1568947 -1.1062226 0.4763355), wk = 0.0052083 k( 39) = ( 0.0522982 -0.8955135 0.3856049), wk = 0.0026042 k( 40) = ( 0.2614911 -0.6848045 0.2948744), wk = 0.0026042 k( 41) = ( 0.5491314 -0.5531113 0.2381678), wk = 0.0052083 k( 42) = ( 0.7583243 -0.3424022 0.1474372), wk = 0.0026042 k( 43) = ( 0.9675172 -0.1316932 0.0567066), wk = 0.0026042 k( 44) = ( -0.0784473 -1.1852385 0.5103595), wk = 0.0052083 k( 45) = ( 0.1307456 -0.9745294 0.4196289), wk = 0.0026042 k( 46) = ( 0.3399385 -0.7638204 0.3288983), wk = 0.0026042 k( 47) = ( -0.4183858 0.8428363 -0.3629223), wk = 0.0026042 k( 48) = ( -0.2091929 1.0535453 -0.4536529), wk = 0.0026042 k( 49) = ( -1.2551574 0.0000000 0.0000000), wk = 0.0013021 k( 50) = ( 0.1307456 0.2897250 -0.0567066), wk = 0.0026042 k( 51) = ( 0.3399385 0.5004340 -0.1474372), wk = 0.0026042 k( 52) = ( -0.7060260 -0.5531113 0.3062157), wk = 0.0052083 k( 53) = ( -0.4968331 -0.3424022 0.2154851), wk = 0.0026042 k( 54) = ( -0.2876402 -0.1316932 0.1247545), wk = 0.0026042 k( 55) = ( 0.0000000 0.0000000 0.0680479), wk = 0.0026042 k( 56) = ( 0.2091929 0.2107091 -0.0226826), wk = 0.0026042 k( 57) = ( 0.4183858 0.4214181 -0.1134132), wk = 0.0026042 k( 58) = ( -0.6275787 -0.6321272 0.3402396), wk = 0.0104167 k( 59) = ( -0.4183858 -0.4214181 0.2495091), wk = 0.0026042 k( 60) = ( -0.2091929 -0.2107091 0.1587785), wk = 0.0026042 k( 61) = ( 0.0784473 -0.0790159 0.1020719), wk = 0.0052083 k( 62) = ( 0.2876402 0.1316932 0.0113413), wk = 0.0026042 k( 63) = ( 0.4968331 0.3424022 -0.0793893), wk = 0.0026042 k( 64) = ( -0.5491314 -0.7111431 0.3742636), wk = 0.0052083 k( 65) = ( -0.3399385 -0.5004340 0.2835330), wk = 0.0026042 k( 66) = ( -0.1307456 -0.2897250 0.1928025), wk = 0.0026042 k( 67) = ( 0.1568947 -0.1580318 0.1360959), wk = 0.0052083 k( 68) = ( 0.3660876 0.0526773 0.0453653), wk = 0.0026042 k( 69) = ( 0.5752805 0.2633863 -0.0453653), wk = 0.0026042 k( 70) = ( -0.4706840 -0.7901590 0.4082876), wk = 0.0052083 k( 71) = ( -0.2614911 -0.5794499 0.3175570), wk = 0.0026042 k( 72) = ( -0.0522982 -0.3687409 0.2268264), wk = 0.0026042 k( 73) = ( 0.2353420 -0.2370477 0.1701198), wk = 0.0052083 k( 74) = ( 0.4445349 -0.0263386 0.0793893), wk = 0.0026042 k( 75) = ( 0.6537278 0.1843704 -0.0113413), wk = 0.0026042 k( 76) = ( -0.3922367 -0.8691749 0.4423115), wk = 0.0052083 k( 77) = ( -0.1830438 -0.6584658 0.3515810), wk = 0.0026042 k( 78) = ( 0.0261491 -0.4477568 0.2608504), wk = 0.0026042 k( 79) = ( 0.3137894 -0.3160636 0.2041438), wk = 0.0052083 k( 80) = ( 0.5229823 -0.1053545 0.1134132), wk = 0.0026042 k( 81) = ( 0.7321752 0.1053545 0.0226826), wk = 0.0026042 k( 82) = ( -0.3137894 -0.9481908 0.4763355), wk = 0.0052083 k( 83) = ( -0.1045965 -0.7374817 0.3856049), wk = 0.0026042 k( 84) = ( 0.1045965 -0.5267727 0.2948744), wk = 0.0026042 k( 85) = ( 0.3922367 -0.3950795 0.2381678), wk = 0.0052083 k( 86) = ( 0.6014296 -0.1843704 0.1474372), wk = 0.0026042 k( 87) = ( 0.8106225 0.0263386 0.0567066), wk = 0.0026042 k( 88) = ( -0.2353420 -1.0272067 0.5103595), wk = 0.0052083 k( 89) = ( -0.0261491 -0.8164976 0.4196289), wk = 0.0026042 k( 90) = ( 0.1830438 -0.6057886 0.3288983), wk = 0.0026042 k( 91) = ( 0.4706840 -0.4740954 0.2721917), wk = 0.0052083 k( 92) = ( 0.6798769 -0.2633863 0.1814611), wk = 0.0026042 k( 93) = ( 0.8890698 -0.0526773 0.0907306), wk = 0.0026042 k( 94) = ( -0.1568947 -1.1062226 0.5443834), wk = 0.0026042 k( 95) = ( 0.0522982 -0.8955135 0.4536529), wk = 0.0026042 k( 96) = ( 0.2614911 -0.6848045 0.3629223), wk = 0.0026042 k( 97) = ( -0.7060260 0.7111431 -0.2381678), wk = 0.0052083 k( 98) = ( -0.4968331 0.9218522 -0.3288983), wk = 0.0026042 k( 99) = ( -0.2876402 1.1325612 -0.4196289), wk = 0.0026042 k( 100) = ( -1.1244119 0.2897250 -0.0567066), wk = 0.0026042 k( 101) = ( -0.9152190 0.5004340 -0.1474372), wk = 0.0026042 k( 102) = ( -0.4183858 0.8428363 -0.2948744), wk = 0.0026042 k( 103) = ( -0.2091929 1.0535453 -0.3856049), wk = 0.0026042 k( 104) = ( -1.2551574 0.0000000 0.0680479), wk = 0.0026042 k( 105) = ( -1.0459645 0.2107091 -0.0226826), wk = 0.0026042 k( 106) = ( -0.8367716 0.4214181 -0.1134132), wk = 0.0026042 k( 107) = ( -0.5491314 0.5531113 -0.1701198), wk = 0.0052083 k( 108) = ( -0.3399385 0.7638204 -0.2608504), wk = 0.0026042 k( 109) = ( -0.1307456 0.9745294 -0.3515810), wk = 0.0026042 k( 110) = ( -1.1767101 -0.0790159 0.1020719), wk = 0.0052083 k( 111) = ( -0.9675172 0.1316932 0.0113413), wk = 0.0026042 k( 112) = ( -0.7583243 0.3424022 -0.0793893), wk = 0.0026042 k( 113) = ( -0.4706840 0.4740954 -0.1360959), wk = 0.0052083 k( 114) = ( -0.2614911 0.6848045 -0.2268264), wk = 0.0026042 k( 115) = ( -0.0522982 0.8955135 -0.3175570), wk = 0.0026042 k( 116) = ( -1.0982627 -0.1580318 0.1360959), wk = 0.0052083 k( 117) = ( -0.8890698 0.0526773 0.0453653), wk = 0.0026042 k( 118) = ( -0.6798769 0.2633863 -0.0453653), wk = 0.0026042 k( 119) = ( -0.3922367 0.3950795 -0.1020719), wk = 0.0052083 k( 120) = ( -0.1830438 0.6057886 -0.1928025), wk = 0.0026042 k( 121) = ( 0.0261491 0.8164976 -0.2835330), wk = 0.0026042 k( 122) = ( -1.0198154 -0.2370477 0.1701198), wk = 0.0052083 k( 123) = ( -0.8106225 -0.0263386 0.0793893), wk = 0.0026042 k( 124) = ( -0.6014296 0.1843704 -0.0113413), wk = 0.0026042 k( 125) = ( -0.3137894 0.3160636 -0.0680479), wk = 0.0052083 k( 126) = ( -0.1045965 0.5267727 -0.1587785), wk = 0.0026042 k( 127) = ( 0.1045965 0.7374817 -0.2495091), wk = 0.0026042 k( 128) = ( -0.9413681 -0.3160636 0.2041438), wk = 0.0052083 k( 129) = ( -0.7321752 -0.1053545 0.1134132), wk = 0.0026042 k( 130) = ( -0.5229823 0.1053545 0.0226826), wk = 0.0026042 k( 131) = ( -0.2353420 0.2370477 -0.0340240), wk = 0.0052083 k( 132) = ( -0.0261491 0.4477568 -0.1247545), wk = 0.0026042 k( 133) = ( 0.1830438 0.6584658 -0.2154851), wk = 0.0026042 k( 134) = ( -0.8629207 -0.3950795 0.2381678), wk = 0.0052083 k( 135) = ( -0.6537278 -0.1843704 0.1474372), wk = 0.0026042 k( 136) = ( -0.4445349 0.0263386 0.0567066), wk = 0.0026042 k( 137) = ( -0.1568947 0.1580318 0.0000000), wk = 0.0026042 k( 138) = ( 0.0522982 0.3687409 -0.0907306), wk = 0.0026042 k( 139) = ( 0.2614911 0.5794499 -0.1814611), wk = 0.0026042 k( 140) = ( -0.7844734 -0.4740954 0.2721917), wk = 0.0052083 k( 141) = ( -0.5752805 -0.2633863 0.1814611), wk = 0.0026042 k( 142) = ( -0.3660876 -0.0526773 0.0907306), wk = 0.0026042 k( 143) = ( 0.0522982 0.3687409 -0.0226826), wk = 0.0026042 k( 144) = ( 0.2614911 0.5794499 -0.1134132), wk = 0.0026042 k( 145) = ( -0.7844734 -0.4740954 0.3402396), wk = 0.0052083 k( 146) = ( -0.5752805 -0.2633863 0.2495091), wk = 0.0026042 k( 147) = ( -0.3660876 -0.0526773 0.1587785), wk = 0.0026042 k( 148) = ( 0.1307456 0.2897250 0.0113413), wk = 0.0026042 k( 149) = ( 0.3399385 0.5004340 -0.0793893), wk = 0.0026042 k( 150) = ( -0.7060260 -0.5531113 0.3742636), wk = 0.0052083 k( 151) = ( -0.4968331 -0.3424022 0.2835330), wk = 0.0026042 k( 152) = ( -0.2876402 -0.1316932 0.1928025), wk = 0.0026042 k( 153) = ( 0.0000000 0.0000000 0.1360959), wk = 0.0026042 k( 154) = ( 0.2091929 0.2107091 0.0453653), wk = 0.0026042 k( 155) = ( 0.4183858 0.4214181 -0.0453653), wk = 0.0026042 k( 156) = ( -0.6275787 -0.6321272 0.4082876), wk = 0.0104167 k( 157) = ( -0.4183858 -0.4214181 0.3175570), wk = 0.0026042 k( 158) = ( -0.2091929 -0.2107091 0.2268264), wk = 0.0026042 k( 159) = ( 0.0784473 -0.0790159 0.1701198), wk = 0.0052083 k( 160) = ( 0.2876402 0.1316932 0.0793893), wk = 0.0026042 k( 161) = ( 0.4968331 0.3424022 -0.0113413), wk = 0.0026042 k( 162) = ( -0.5491314 -0.7111431 0.4423115), wk = 0.0052083 k( 163) = ( -0.3399385 -0.5004340 0.3515810), wk = 0.0026042 k( 164) = ( -0.1307456 -0.2897250 0.2608504), wk = 0.0026042 k( 165) = ( 0.1568947 -0.1580318 0.2041438), wk = 0.0052083 k( 166) = ( 0.3660876 0.0526773 0.1134132), wk = 0.0026042 k( 167) = ( 0.5752805 0.2633863 0.0226826), wk = 0.0026042 k( 168) = ( -0.4706840 -0.7901590 0.4763355), wk = 0.0052083 k( 169) = ( -0.2614911 -0.5794499 0.3856049), wk = 0.0026042 k( 170) = ( -0.0522982 -0.3687409 0.2948744), wk = 0.0026042 k( 171) = ( 0.2353420 -0.2370477 0.2381678), wk = 0.0052083 k( 172) = ( 0.4445349 -0.0263386 0.1474372), wk = 0.0026042 k( 173) = ( 0.6537278 0.1843704 0.0567066), wk = 0.0026042 k( 174) = ( -0.3922367 -0.8691749 0.5103595), wk = 0.0052083 k( 175) = ( -0.1830438 -0.6584658 0.4196289), wk = 0.0026042 k( 176) = ( 0.0261491 -0.4477568 0.3288983), wk = 0.0026042 k( 177) = ( 0.3137894 -0.3160636 0.2721917), wk = 0.0052083 k( 178) = ( 0.5229823 -0.1053545 0.1814611), wk = 0.0026042 k( 179) = ( 0.7321752 0.1053545 0.0907306), wk = 0.0026042 k( 180) = ( -0.3137894 -0.9481908 0.5443834), wk = 0.0026042 k( 181) = ( -0.1045965 -0.7374817 0.4536529), wk = 0.0026042 k( 182) = ( 0.1045965 -0.5267727 0.3629223), wk = 0.0026042 k( 183) = ( 0.3922367 -0.3950795 0.3062157), wk = 0.0052083 k( 184) = ( 0.6014296 -0.1843704 0.2154851), wk = 0.0026042 k( 185) = ( 0.8106225 0.0263386 0.1247545), wk = 0.0026042 k( 186) = ( -0.0261491 -0.8164976 0.4876768), wk = 0.0026042 k( 187) = ( 0.1830438 -0.6057886 0.3969463), wk = 0.0026042 k( 188) = ( -0.7844734 0.7901590 -0.2041438), wk = 0.0052083 k( 189) = ( -0.5752805 1.0008681 -0.2948744), wk = 0.0026042 k( 190) = ( -0.3660876 1.2115771 -0.3856049), wk = 0.0026042 k( 191) = ( -1.2028592 0.3687409 -0.0226826), wk = 0.0026042 k( 192) = ( -0.9936663 0.5794499 -0.1134132), wk = 0.0026042 k( 193) = ( -0.7060260 0.7111431 -0.1701198), wk = 0.0052083 k( 194) = ( -0.4968331 0.9218522 -0.2608504), wk = 0.0026042 k( 195) = ( -0.2876402 1.1325612 -0.3515810), wk = 0.0026042 k( 196) = ( -1.1244119 0.2897250 0.0113413), wk = 0.0026042 k( 197) = ( -0.9152190 0.5004340 -0.0793893), wk = 0.0026042 k( 198) = ( -0.4183858 0.8428363 -0.2268264), wk = 0.0026042 k( 199) = ( -0.2091929 1.0535453 -0.3175570), wk = 0.0026042 k( 200) = ( -1.2551574 0.0000000 0.1360959), wk = 0.0026042 k( 201) = ( -1.0459645 0.2107091 0.0453653), wk = 0.0026042 k( 202) = ( -0.8367716 0.4214181 -0.0453653), wk = 0.0026042 k( 203) = ( -0.5491314 0.5531113 -0.1020719), wk = 0.0052083 k( 204) = ( -0.3399385 0.7638204 -0.1928025), wk = 0.0026042 k( 205) = ( -0.1307456 0.9745294 -0.2835330), wk = 0.0026042 k( 206) = ( -1.1767101 -0.0790159 0.1701198), wk = 0.0052083 k( 207) = ( -0.9675172 0.1316932 0.0793893), wk = 0.0026042 k( 208) = ( -0.7583243 0.3424022 -0.0113413), wk = 0.0026042 k( 209) = ( -0.4706840 0.4740954 -0.0680479), wk = 0.0052083 k( 210) = ( -0.2614911 0.6848045 -0.1587785), wk = 0.0026042 k( 211) = ( -0.0522982 0.8955135 -0.2495091), wk = 0.0026042 k( 212) = ( -1.0982627 -0.1580318 0.2041438), wk = 0.0052083 k( 213) = ( -0.8890698 0.0526773 0.1134132), wk = 0.0026042 k( 214) = ( -0.6798769 0.2633863 0.0226826), wk = 0.0026042 k( 215) = ( -0.3922367 0.3950795 -0.0340240), wk = 0.0052083 k( 216) = ( -0.1830438 0.6057886 -0.1247545), wk = 0.0026042 k( 217) = ( 0.0261491 0.8164976 -0.2154851), wk = 0.0026042 k( 218) = ( -1.0198154 -0.2370477 0.2381678), wk = 0.0052083 k( 219) = ( -0.8106225 -0.0263386 0.1474372), wk = 0.0026042 k( 220) = ( -0.6014296 0.1843704 0.0567066), wk = 0.0026042 k( 221) = ( -0.3137894 0.3160636 0.0000000), wk = 0.0026042 k( 222) = ( -0.1045965 0.5267727 -0.0907306), wk = 0.0026042 k( 223) = ( 0.1045965 0.7374817 -0.1814611), wk = 0.0026042 k( 224) = ( -0.9413681 -0.3160636 0.2721917), wk = 0.0052083 k( 225) = ( -0.7321752 -0.1053545 0.1814611), wk = 0.0026042 k( 226) = ( -0.5229823 0.1053545 0.0907306), wk = 0.0026042 k( 227) = ( -0.0261491 0.4477568 -0.0567066), wk = 0.0026042 k( 228) = ( 0.1830438 0.6584658 -0.1474372), wk = 0.0026042 k( 229) = ( -0.8629207 -0.3950795 0.3062157), wk = 0.0052083 k( 230) = ( -0.6537278 -0.1843704 0.2154851), wk = 0.0026042 k( 231) = ( -0.4445349 0.0263386 0.1247545), wk = 0.0026042 k( 232) = ( -0.0261491 0.4477568 0.0113413), wk = 0.0026042 k( 233) = ( 0.1830438 0.6584658 -0.0793893), wk = 0.0026042 k( 234) = ( -0.8629207 -0.3950795 0.3742636), wk = 0.0052083 k( 235) = ( -0.6537278 -0.1843704 0.2835330), wk = 0.0026042 k( 236) = ( -0.4445349 0.0263386 0.1928025), wk = 0.0026042 k( 237) = ( 0.0522982 0.3687409 0.0453653), wk = 0.0026042 k( 238) = ( 0.2614911 0.5794499 -0.0453653), wk = 0.0026042 k( 239) = ( -0.7844734 -0.4740954 0.4082876), wk = 0.0052083 k( 240) = ( -0.5752805 -0.2633863 0.3175570), wk = 0.0026042 k( 241) = ( -0.3660876 -0.0526773 0.2268264), wk = 0.0026042 k( 242) = ( 0.1307456 0.2897250 0.0793893), wk = 0.0026042 k( 243) = ( 0.3399385 0.5004340 -0.0113413), wk = 0.0026042 k( 244) = ( -0.7060260 -0.5531113 0.4423115), wk = 0.0052083 k( 245) = ( -0.4968331 -0.3424022 0.3515810), wk = 0.0026042 k( 246) = ( -0.2876402 -0.1316932 0.2608504), wk = 0.0026042 k( 247) = ( 0.0000000 0.0000000 0.2041438), wk = 0.0026042 k( 248) = ( 0.2091929 0.2107091 0.1134132), wk = 0.0026042 k( 249) = ( 0.4183858 0.4214181 0.0226826), wk = 0.0026042 k( 250) = ( -0.6275787 -0.6321272 0.4763355), wk = 0.0104167 k( 251) = ( -0.4183858 -0.4214181 0.3856049), wk = 0.0026042 k( 252) = ( -0.2091929 -0.2107091 0.2948744), wk = 0.0026042 k( 253) = ( 0.0784473 -0.0790159 0.2381678), wk = 0.0052083 k( 254) = ( 0.2876402 0.1316932 0.1474372), wk = 0.0026042 k( 255) = ( 0.4968331 0.3424022 0.0567066), wk = 0.0026042 k( 256) = ( -0.5491314 -0.7111431 0.5103595), wk = 0.0052083 k( 257) = ( -0.3399385 -0.5004340 0.4196289), wk = 0.0026042 k( 258) = ( -0.1307456 -0.2897250 0.3288983), wk = 0.0026042 k( 259) = ( 0.1568947 -0.1580318 0.2721917), wk = 0.0052083 k( 260) = ( 0.3660876 0.0526773 0.1814611), wk = 0.0026042 k( 261) = ( 0.5752805 0.2633863 0.0907306), wk = 0.0026042 k( 262) = ( -0.4706840 -0.7901590 0.5443834), wk = 0.0026042 k( 263) = ( -0.2614911 -0.5794499 0.4536529), wk = 0.0026042 k( 264) = ( -0.0522982 -0.3687409 0.3629223), wk = 0.0026042 k( 265) = ( 0.2353420 -0.2370477 0.3062157), wk = 0.0052083 k( 266) = ( 0.4445349 -0.0263386 0.2154851), wk = 0.0026042 k( 267) = ( 0.6537278 0.1843704 0.1247545), wk = 0.0026042 k( 268) = ( -0.1830438 -0.6584658 0.4876768), wk = 0.0026042 k( 269) = ( 0.0261491 -0.4477568 0.3969463), wk = 0.0026042 k( 270) = ( 0.3137894 -0.3160636 0.3402396), wk = 0.0052083 k( 271) = ( 0.5229823 -0.1053545 0.2495091), wk = 0.0026042 k( 272) = ( 0.7321752 0.1053545 0.1587785), wk = 0.0026042 k( 273) = ( -0.1045965 -0.7374817 0.5217008), wk = 0.0026042 k( 274) = ( 0.1045965 -0.5267727 0.4309702), wk = 0.0026042 k( 275) = ( -0.8629207 0.8691749 -0.1701198), wk = 0.0052083 k( 276) = ( -0.6537278 1.0798840 -0.2608504), wk = 0.0026042 k( 277) = ( -0.4445349 1.2905930 -0.3515810), wk = 0.0026042 k( 278) = ( -1.2813065 0.4477568 0.0113413), wk = 0.0026042 k( 279) = ( -1.0721136 0.6584658 -0.0793893), wk = 0.0026042 k( 280) = ( -0.7844734 0.7901590 -0.1360959), wk = 0.0052083 k( 281) = ( -0.5752805 1.0008681 -0.2268264), wk = 0.0026042 k( 282) = ( -0.3660876 1.2115771 -0.3175570), wk = 0.0026042 k( 283) = ( -1.2028592 0.3687409 0.0453653), wk = 0.0026042 k( 284) = ( -0.9936663 0.5794499 -0.0453653), wk = 0.0026042 k( 285) = ( -0.7060260 0.7111431 -0.1020719), wk = 0.0052083 k( 286) = ( -0.4968331 0.9218522 -0.1928025), wk = 0.0026042 k( 287) = ( -0.2876402 1.1325612 -0.2835330), wk = 0.0026042 k( 288) = ( -1.1244119 0.2897250 0.0793893), wk = 0.0026042 k( 289) = ( -0.9152190 0.5004340 -0.0113413), wk = 0.0026042 k( 290) = ( -0.4183858 0.8428363 -0.1587785), wk = 0.0026042 k( 291) = ( -0.2091929 1.0535453 -0.2495091), wk = 0.0026042 k( 292) = ( -1.2551574 0.0000000 0.2041438), wk = 0.0026042 k( 293) = ( -1.0459645 0.2107091 0.1134132), wk = 0.0026042 k( 294) = ( -0.8367716 0.4214181 0.0226826), wk = 0.0026042 k( 295) = ( -0.5491314 0.5531113 -0.0340240), wk = 0.0052083 k( 296) = ( -0.3399385 0.7638204 -0.1247545), wk = 0.0026042 k( 297) = ( -0.1307456 0.9745294 -0.2154851), wk = 0.0026042 k( 298) = ( -1.1767101 -0.0790159 0.2381678), wk = 0.0052083 k( 299) = ( -0.9675172 0.1316932 0.1474372), wk = 0.0026042 k( 300) = ( -0.7583243 0.3424022 0.0567066), wk = 0.0026042 k( 301) = ( -0.4706840 0.4740954 0.0000000), wk = 0.0026042 k( 302) = ( -0.2614911 0.6848045 -0.0907306), wk = 0.0026042 k( 303) = ( -0.0522982 0.8955135 -0.1814611), wk = 0.0026042 k( 304) = ( -1.0982627 -0.1580318 0.2721917), wk = 0.0052083 k( 305) = ( -0.8890698 0.0526773 0.1814611), wk = 0.0026042 k( 306) = ( -0.6798769 0.2633863 0.0907306), wk = 0.0026042 k( 307) = ( -0.1830438 0.6057886 -0.0567066), wk = 0.0026042 k( 308) = ( 0.0261491 0.8164976 -0.1474372), wk = 0.0026042 k( 309) = ( -1.0198154 -0.2370477 0.3062157), wk = 0.0052083 k( 310) = ( -0.8106225 -0.0263386 0.2154851), wk = 0.0026042 k( 311) = ( -0.6014296 0.1843704 0.1247545), wk = 0.0026042 k( 312) = ( -0.1045965 0.5267727 -0.0226826), wk = 0.0026042 k( 313) = ( 0.1045965 0.7374817 -0.1134132), wk = 0.0026042 k( 314) = ( -0.9413681 -0.3160636 0.3402396), wk = 0.0052083 k( 315) = ( -0.7321752 -0.1053545 0.2495091), wk = 0.0026042 k( 316) = ( -0.5229823 0.1053545 0.1587785), wk = 0.0026042 k( 317) = ( -0.1045965 0.5267727 0.0453653), wk = 0.0026042 k( 318) = ( 0.1045965 0.7374817 -0.0453653), wk = 0.0026042 k( 319) = ( -0.9413681 -0.3160636 0.4082876), wk = 0.0052083 k( 320) = ( -0.7321752 -0.1053545 0.3175570), wk = 0.0026042 k( 321) = ( -0.5229823 0.1053545 0.2268264), wk = 0.0026042 k( 322) = ( -0.0261491 0.4477568 0.0793893), wk = 0.0026042 k( 323) = ( 0.1830438 0.6584658 -0.0113413), wk = 0.0026042 k( 324) = ( -0.8629207 -0.3950795 0.4423115), wk = 0.0052083 k( 325) = ( -0.6537278 -0.1843704 0.3515810), wk = 0.0026042 k( 326) = ( -0.4445349 0.0263386 0.2608504), wk = 0.0026042 k( 327) = ( 0.0522982 0.3687409 0.1134132), wk = 0.0026042 k( 328) = ( 0.2614911 0.5794499 0.0226826), wk = 0.0026042 k( 329) = ( -0.7844734 -0.4740954 0.4763355), wk = 0.0052083 k( 330) = ( -0.5752805 -0.2633863 0.3856049), wk = 0.0026042 k( 331) = ( -0.3660876 -0.0526773 0.2948744), wk = 0.0026042 k( 332) = ( 0.1307456 0.2897250 0.1474372), wk = 0.0026042 k( 333) = ( 0.3399385 0.5004340 0.0567066), wk = 0.0026042 k( 334) = ( -0.7060260 -0.5531113 0.5103595), wk = 0.0052083 k( 335) = ( -0.4968331 -0.3424022 0.4196289), wk = 0.0026042 k( 336) = ( -0.2876402 -0.1316932 0.3288983), wk = 0.0026042 k( 337) = ( 0.0000000 0.0000000 0.2721917), wk = 0.0026042 k( 338) = ( 0.2091929 0.2107091 0.1814611), wk = 0.0026042 k( 339) = ( 0.4183858 0.4214181 0.0907306), wk = 0.0026042 k( 340) = ( -0.6275787 -0.6321272 0.5443834), wk = 0.0052083 k( 341) = ( -0.4183858 -0.4214181 0.4536529), wk = 0.0026042 k( 342) = ( -0.2091929 -0.2107091 0.3629223), wk = 0.0026042 k( 343) = ( 0.0784473 -0.0790159 0.3062157), wk = 0.0052083 k( 344) = ( 0.2876402 0.1316932 0.2154851), wk = 0.0026042 k( 345) = ( 0.4968331 0.3424022 0.1247545), wk = 0.0026042 k( 346) = ( -0.3399385 -0.5004340 0.4876768), wk = 0.0026042 k( 347) = ( -0.1307456 -0.2897250 0.3969463), wk = 0.0026042 k( 348) = ( 0.1568947 -0.1580318 0.3402396), wk = 0.0052083 k( 349) = ( 0.3660876 0.0526773 0.2495091), wk = 0.0026042 k( 350) = ( 0.5752805 0.2633863 0.1587785), wk = 0.0026042 k( 351) = ( -0.2614911 -0.5794499 0.5217008), wk = 0.0026042 k( 352) = ( -0.0522982 -0.3687409 0.4309702), wk = 0.0026042 k( 353) = ( 0.2353420 -0.2370477 0.3742636), wk = 0.0052083 k( 354) = ( 0.4445349 -0.0263386 0.2835330), wk = 0.0026042 k( 355) = ( 0.6537278 0.1843704 0.1928025), wk = 0.0026042 k( 356) = ( -0.1830438 -0.6584658 0.5557248), wk = 0.0026042 k( 357) = ( 0.0261491 -0.4477568 0.4649942), wk = 0.0026042 k( 358) = ( -0.9413681 0.9481908 -0.1360959), wk = 0.0052083 k( 359) = ( -0.7321752 1.1588999 -0.2268264), wk = 0.0026042 k( 360) = ( -0.5229823 1.3696089 -0.3175570), wk = 0.0026042 k( 361) = ( -1.3597539 0.5267727 0.0453653), wk = 0.0026042 k( 362) = ( -1.1505610 0.7374817 -0.0453653), wk = 0.0026042 k( 363) = ( -0.8629207 0.8691749 -0.1020719), wk = 0.0052083 k( 364) = ( -0.6537278 1.0798840 -0.1928025), wk = 0.0026042 k( 365) = ( -0.4445349 1.2905930 -0.2835330), wk = 0.0026042 k( 366) = ( -1.2813065 0.4477568 0.0793893), wk = 0.0026042 k( 367) = ( -1.0721136 0.6584658 -0.0113413), wk = 0.0026042 k( 368) = ( -0.7844734 0.7901590 -0.0680479), wk = 0.0052083 k( 369) = ( -0.5752805 1.0008681 -0.1587785), wk = 0.0026042 k( 370) = ( -0.3660876 1.2115771 -0.2495091), wk = 0.0026042 k( 371) = ( -1.2028592 0.3687409 0.1134132), wk = 0.0026042 k( 372) = ( -0.9936663 0.5794499 0.0226826), wk = 0.0026042 k( 373) = ( -0.7060260 0.7111431 -0.0340240), wk = 0.0052083 k( 374) = ( -0.4968331 0.9218522 -0.1247545), wk = 0.0026042 k( 375) = ( -0.2876402 1.1325612 -0.2154851), wk = 0.0026042 k( 376) = ( -1.1244119 0.2897250 0.1474372), wk = 0.0026042 k( 377) = ( -0.9152190 0.5004340 0.0567066), wk = 0.0026042 k( 378) = ( -0.4183858 0.8428363 -0.0907306), wk = 0.0026042 k( 379) = ( -0.2091929 1.0535453 -0.1814611), wk = 0.0026042 k( 380) = ( -1.2551574 0.0000000 0.2721917), wk = 0.0026042 k( 381) = ( -1.0459645 0.2107091 0.1814611), wk = 0.0026042 k( 382) = ( -0.8367716 0.4214181 0.0907306), wk = 0.0026042 k( 383) = ( -0.3399385 0.7638204 -0.0567066), wk = 0.0026042 k( 384) = ( -0.1307456 0.9745294 -0.1474372), wk = 0.0026042 k( 385) = ( -1.1767101 -0.0790159 0.3062157), wk = 0.0052083 k( 386) = ( -0.9675172 0.1316932 0.2154851), wk = 0.0026042 k( 387) = ( -0.7583243 0.3424022 0.1247545), wk = 0.0026042 k( 388) = ( -0.2614911 0.6848045 -0.0226826), wk = 0.0026042 k( 389) = ( -0.0522982 0.8955135 -0.1134132), wk = 0.0026042 k( 390) = ( -1.0982627 -0.1580318 0.3402396), wk = 0.0052083 k( 391) = ( -0.8890698 0.0526773 0.2495091), wk = 0.0026042 k( 392) = ( -0.6798769 0.2633863 0.1587785), wk = 0.0026042 k( 393) = ( -0.1830438 0.6057886 0.0113413), wk = 0.0026042 k( 394) = ( 0.0261491 0.8164976 -0.0793893), wk = 0.0026042 k( 395) = ( -1.0198154 -0.2370477 0.3742636), wk = 0.0052083 k( 396) = ( -0.8106225 -0.0263386 0.2835330), wk = 0.0026042 k( 397) = ( -0.6014296 0.1843704 0.1928025), wk = 0.0026042 k( 398) = ( -0.1830438 0.6057886 0.0793893), wk = 0.0026042 k( 399) = ( 0.0261491 0.8164976 -0.0113413), wk = 0.0026042 k( 400) = ( -1.0198154 -0.2370477 0.4423115), wk = 0.0052083 k( 401) = ( -0.8106225 -0.0263386 0.3515810), wk = 0.0026042 k( 402) = ( -0.6014296 0.1843704 0.2608504), wk = 0.0026042 k( 403) = ( -0.1045965 0.5267727 0.1134132), wk = 0.0026042 k( 404) = ( 0.1045965 0.7374817 0.0226826), wk = 0.0026042 k( 405) = ( -0.9413681 -0.3160636 0.4763355), wk = 0.0052083 k( 406) = ( -0.7321752 -0.1053545 0.3856049), wk = 0.0026042 k( 407) = ( -0.5229823 0.1053545 0.2948744), wk = 0.0026042 k( 408) = ( -0.0261491 0.4477568 0.1474372), wk = 0.0026042 k( 409) = ( 0.1830438 0.6584658 0.0567066), wk = 0.0026042 k( 410) = ( -0.8629207 -0.3950795 0.5103595), wk = 0.0052083 k( 411) = ( -0.6537278 -0.1843704 0.4196289), wk = 0.0026042 k( 412) = ( -0.4445349 0.0263386 0.3288983), wk = 0.0026042 k( 413) = ( 0.0522982 0.3687409 0.1814611), wk = 0.0026042 k( 414) = ( 0.2614911 0.5794499 0.0907306), wk = 0.0026042 k( 415) = ( -0.7844734 -0.4740954 0.5443834), wk = 0.0026042 k( 416) = ( -0.5752805 -0.2633863 0.4536529), wk = 0.0026042 k( 417) = ( -0.3660876 -0.0526773 0.3629223), wk = 0.0026042 k( 418) = ( 0.1307456 0.2897250 0.2154851), wk = 0.0026042 k( 419) = ( 0.3399385 0.5004340 0.1247545), wk = 0.0026042 k( 420) = ( -0.4968331 -0.3424022 0.4876768), wk = 0.0026042 k( 421) = ( -0.2876402 -0.1316932 0.3969463), wk = 0.0026042 k( 422) = ( 0.0000000 0.0000000 0.3402396), wk = 0.0026042 k( 423) = ( 0.2091929 0.2107091 0.2495091), wk = 0.0026042 k( 424) = ( 0.4183858 0.4214181 0.1587785), wk = 0.0026042 k( 425) = ( -0.4183858 -0.4214181 0.5217008), wk = 0.0026042 k( 426) = ( -0.2091929 -0.2107091 0.4309702), wk = 0.0026042 k( 427) = ( 0.0784473 -0.0790159 0.3742636), wk = 0.0052083 k( 428) = ( 0.2876402 0.1316932 0.2835330), wk = 0.0026042 k( 429) = ( 0.4968331 0.3424022 0.1928025), wk = 0.0026042 k( 430) = ( -0.3399385 -0.5004340 0.5557248), wk = 0.0026042 k( 431) = ( -0.1307456 -0.2897250 0.4649942), wk = 0.0026042 k( 432) = ( 0.1568947 -0.1580318 0.4082876), wk = 0.0052083 k( 433) = ( 0.3660876 0.0526773 0.3175570), wk = 0.0026042 k( 434) = ( 0.5752805 0.2633863 0.2268264), wk = 0.0026042 k( 435) = ( -0.2614911 -0.5794499 0.5897487), wk = 0.0026042 k( 436) = ( -0.0522982 -0.3687409 0.4990181), wk = 0.0026042 k( 437) = ( -1.0198154 1.0272067 -0.1020719), wk = 0.0052083 k( 438) = ( -0.8106225 1.2379158 -0.1928025), wk = 0.0026042 k( 439) = ( -0.6014296 1.4486248 -0.2835330), wk = 0.0026042 k( 440) = ( -1.4382012 0.6057886 0.0793893), wk = 0.0026042 k( 441) = ( -1.2290083 0.8164976 -0.0113413), wk = 0.0026042 k( 442) = ( -0.9413681 0.9481908 -0.0680479), wk = 0.0052083 k( 443) = ( -0.7321752 1.1588999 -0.1587785), wk = 0.0026042 k( 444) = ( -0.5229823 1.3696089 -0.2495091), wk = 0.0026042 k( 445) = ( -1.3597539 0.5267727 0.1134132), wk = 0.0026042 k( 446) = ( -1.1505610 0.7374817 0.0226826), wk = 0.0026042 k( 447) = ( -0.8629207 0.8691749 -0.0340240), wk = 0.0052083 k( 448) = ( -0.6537278 1.0798840 -0.1247545), wk = 0.0026042 k( 449) = ( -0.4445349 1.2905930 -0.2154851), wk = 0.0026042 k( 450) = ( -1.2813065 0.4477568 0.1474372), wk = 0.0026042 k( 451) = ( -1.0721136 0.6584658 0.0567066), wk = 0.0026042 k( 452) = ( -0.7844734 0.7901590 0.0000000), wk = 0.0026042 k( 453) = ( -0.5752805 1.0008681 -0.0907306), wk = 0.0026042 k( 454) = ( -0.3660876 1.2115771 -0.1814611), wk = 0.0026042 k( 455) = ( -1.2028592 0.3687409 0.1814611), wk = 0.0026042 k( 456) = ( -0.9936663 0.5794499 0.0907306), wk = 0.0026042 k( 457) = ( -0.4968331 0.9218522 -0.0567066), wk = 0.0026042 k( 458) = ( -0.2876402 1.1325612 -0.1474372), wk = 0.0026042 k( 459) = ( -1.1244119 0.2897250 0.2154851), wk = 0.0026042 k( 460) = ( -0.9152190 0.5004340 0.1247545), wk = 0.0026042 k( 461) = ( -0.4183858 0.8428363 -0.0226826), wk = 0.0026042 k( 462) = ( -0.2091929 1.0535453 -0.1134132), wk = 0.0026042 k( 463) = ( -1.2551574 0.0000000 0.3402396), wk = 0.0026042 k( 464) = ( -1.0459645 0.2107091 0.2495091), wk = 0.0026042 k( 465) = ( -0.8367716 0.4214181 0.1587785), wk = 0.0026042 k( 466) = ( -0.3399385 0.7638204 0.0113413), wk = 0.0026042 k( 467) = ( -0.1307456 0.9745294 -0.0793893), wk = 0.0026042 k( 468) = ( -1.1767101 -0.0790159 0.3742636), wk = 0.0052083 k( 469) = ( -0.9675172 0.1316932 0.2835330), wk = 0.0026042 k( 470) = ( -0.7583243 0.3424022 0.1928025), wk = 0.0026042 k( 471) = ( -0.2614911 0.6848045 0.0453653), wk = 0.0026042 k( 472) = ( -0.0522982 0.8955135 -0.0453653), wk = 0.0026042 k( 473) = ( -1.0982627 -0.1580318 0.4082876), wk = 0.0052083 k( 474) = ( -0.8890698 0.0526773 0.3175570), wk = 0.0026042 k( 475) = ( -0.6798769 0.2633863 0.2268264), wk = 0.0026042 k( 476) = ( -0.2614911 0.6848045 0.1134132), wk = 0.0026042 k( 477) = ( -0.0522982 0.8955135 0.0226826), wk = 0.0026042 k( 478) = ( -1.0982627 -0.1580318 0.4763355), wk = 0.0052083 k( 479) = ( -0.8890698 0.0526773 0.3856049), wk = 0.0026042 k( 480) = ( -0.6798769 0.2633863 0.2948744), wk = 0.0026042 k( 481) = ( -0.1830438 0.6057886 0.1474372), wk = 0.0026042 k( 482) = ( 0.0261491 0.8164976 0.0567066), wk = 0.0026042 k( 483) = ( -1.0198154 -0.2370477 0.5103595), wk = 0.0052083 k( 484) = ( -0.8106225 -0.0263386 0.4196289), wk = 0.0026042 k( 485) = ( -0.6014296 0.1843704 0.3288983), wk = 0.0026042 k( 486) = ( -0.1045965 0.5267727 0.1814611), wk = 0.0026042 k( 487) = ( 0.1045965 0.7374817 0.0907306), wk = 0.0026042 k( 488) = ( -0.9413681 -0.3160636 0.5443834), wk = 0.0026042 k( 489) = ( -0.7321752 -0.1053545 0.4536529), wk = 0.0026042 k( 490) = ( -0.5229823 0.1053545 0.3629223), wk = 0.0026042 k( 491) = ( -0.0261491 0.4477568 0.2154851), wk = 0.0026042 k( 492) = ( 0.1830438 0.6584658 0.1247545), wk = 0.0026042 k( 493) = ( -0.6537278 -0.1843704 0.4876768), wk = 0.0026042 k( 494) = ( -0.4445349 0.0263386 0.3969463), wk = 0.0026042 k( 495) = ( 0.0522982 0.3687409 0.2495091), wk = 0.0026042 k( 496) = ( 0.2614911 0.5794499 0.1587785), wk = 0.0026042 k( 497) = ( -0.5752805 -0.2633863 0.5217008), wk = 0.0026042 k( 498) = ( -0.3660876 -0.0526773 0.4309702), wk = 0.0026042 k( 499) = ( 0.1307456 0.2897250 0.2835330), wk = 0.0026042 k( 500) = ( 0.3399385 0.5004340 0.1928025), wk = 0.0026042 k( 501) = ( -0.4968331 -0.3424022 0.5557248), wk = 0.0026042 k( 502) = ( -0.2876402 -0.1316932 0.4649942), wk = 0.0026042 k( 503) = ( 0.0000000 0.0000000 0.4082876), wk = 0.0026042 k( 504) = ( 0.2091929 0.2107091 0.3175570), wk = 0.0026042 k( 505) = ( 0.4183858 0.4214181 0.2268264), wk = 0.0026042 k( 506) = ( -0.4183858 -0.4214181 0.5897487), wk = 0.0026042 k( 507) = ( -0.2091929 -0.2107091 0.4990181), wk = 0.0026042 k( 508) = ( 0.0784473 -0.0790159 0.4423115), wk = 0.0052083 k( 509) = ( 0.2876402 0.1316932 0.3515810), wk = 0.0026042 k( 510) = ( 0.4968331 0.3424022 0.2608504), wk = 0.0026042 k( 511) = ( -0.3399385 -0.5004340 0.6237727), wk = 0.0026042 k( 512) = ( -0.1307456 -0.2897250 0.5330421), wk = 0.0026042 k( 513) = ( -1.0982627 1.1062226 -0.0680479), wk = 0.0052083 k( 514) = ( -0.8890698 1.3169317 -0.1587785), wk = 0.0026042 k( 515) = ( -0.6798769 1.5276407 -0.2495091), wk = 0.0026042 k( 516) = ( -1.5166485 0.6848045 0.1134132), wk = 0.0026042 k( 517) = ( -1.3074556 0.8955135 0.0226826), wk = 0.0026042 k( 518) = ( -1.0198154 1.0272067 -0.0340240), wk = 0.0052083 k( 519) = ( -0.8106225 1.2379158 -0.1247545), wk = 0.0026042 k( 520) = ( -0.6014296 1.4486248 -0.2154851), wk = 0.0026042 k( 521) = ( -1.4382012 0.6057886 0.1474372), wk = 0.0026042 k( 522) = ( -1.2290083 0.8164976 0.0567066), wk = 0.0026042 k( 523) = ( -0.9413681 0.9481908 0.0000000), wk = 0.0026042 k( 524) = ( -0.7321752 1.1588999 -0.0907306), wk = 0.0026042 k( 525) = ( -0.5229823 1.3696089 -0.1814611), wk = 0.0026042 k( 526) = ( -1.3597539 0.5267727 0.1814611), wk = 0.0026042 k( 527) = ( -1.1505610 0.7374817 0.0907306), wk = 0.0026042 k( 528) = ( -0.6537278 1.0798840 -0.0567066), wk = 0.0026042 k( 529) = ( -0.4445349 1.2905930 -0.1474372), wk = 0.0026042 k( 530) = ( -1.2813065 0.4477568 0.2154851), wk = 0.0026042 k( 531) = ( -1.0721136 0.6584658 0.1247545), wk = 0.0026042 k( 532) = ( -0.5752805 1.0008681 -0.0226826), wk = 0.0026042 k( 533) = ( -0.3660876 1.2115771 -0.1134132), wk = 0.0026042 k( 534) = ( -1.2028592 0.3687409 0.2495091), wk = 0.0026042 k( 535) = ( -0.9936663 0.5794499 0.1587785), wk = 0.0026042 k( 536) = ( -0.4968331 0.9218522 0.0113413), wk = 0.0026042 k( 537) = ( -0.2876402 1.1325612 -0.0793893), wk = 0.0026042 k( 538) = ( -1.1244119 0.2897250 0.2835330), wk = 0.0026042 k( 539) = ( -0.9152190 0.5004340 0.1928025), wk = 0.0026042 k( 540) = ( -0.4183858 0.8428363 0.0453653), wk = 0.0026042 k( 541) = ( -0.2091929 1.0535453 -0.0453653), wk = 0.0026042 k( 542) = ( -1.2551574 0.0000000 0.4082876), wk = 0.0026042 k( 543) = ( -1.0459645 0.2107091 0.3175570), wk = 0.0026042 k( 544) = ( -0.8367716 0.4214181 0.2268264), wk = 0.0026042 k( 545) = ( -0.3399385 0.7638204 0.0793893), wk = 0.0026042 k( 546) = ( -0.1307456 0.9745294 -0.0113413), wk = 0.0026042 k( 547) = ( -1.1767101 -0.0790159 0.4423115), wk = 0.0052083 k( 548) = ( -0.9675172 0.1316932 0.3515810), wk = 0.0026042 k( 549) = ( -0.7583243 0.3424022 0.2608504), wk = 0.0026042 k( 550) = ( -0.3399385 0.7638204 0.1474372), wk = 0.0026042 k( 551) = ( -0.1307456 0.9745294 0.0567066), wk = 0.0026042 k( 552) = ( -1.1767101 -0.0790159 0.5103595), wk = 0.0052083 k( 553) = ( -0.9675172 0.1316932 0.4196289), wk = 0.0026042 k( 554) = ( -0.7583243 0.3424022 0.3288983), wk = 0.0026042 k( 555) = ( -0.2614911 0.6848045 0.1814611), wk = 0.0026042 k( 556) = ( -0.0522982 0.8955135 0.0907306), wk = 0.0026042 k( 557) = ( -1.0982627 -0.1580318 0.5443834), wk = 0.0026042 k( 558) = ( -0.8890698 0.0526773 0.4536529), wk = 0.0026042 k( 559) = ( -0.6798769 0.2633863 0.3629223), wk = 0.0026042 k( 560) = ( -0.1830438 0.6057886 0.2154851), wk = 0.0026042 k( 561) = ( 0.0261491 0.8164976 0.1247545), wk = 0.0026042 k( 562) = ( -0.8106225 -0.0263386 0.4876768), wk = 0.0026042 k( 563) = ( -0.6014296 0.1843704 0.3969463), wk = 0.0026042 k( 564) = ( -0.1045965 0.5267727 0.2495091), wk = 0.0026042 k( 565) = ( 0.1045965 0.7374817 0.1587785), wk = 0.0026042 k( 566) = ( -0.7321752 -0.1053545 0.5217008), wk = 0.0026042 k( 567) = ( -0.5229823 0.1053545 0.4309702), wk = 0.0026042 k( 568) = ( -0.0261491 0.4477568 0.2835330), wk = 0.0026042 k( 569) = ( 0.1830438 0.6584658 0.1928025), wk = 0.0026042 k( 570) = ( -0.6537278 -0.1843704 0.5557248), wk = 0.0026042 k( 571) = ( -0.4445349 0.0263386 0.4649942), wk = 0.0026042 k( 572) = ( 0.0522982 0.3687409 0.3175570), wk = 0.0026042 k( 573) = ( 0.2614911 0.5794499 0.2268264), wk = 0.0026042 k( 574) = ( -0.5752805 -0.2633863 0.5897487), wk = 0.0026042 k( 575) = ( -0.3660876 -0.0526773 0.4990181), wk = 0.0026042 k( 576) = ( 0.1307456 0.2897250 0.3515810), wk = 0.0026042 k( 577) = ( 0.3399385 0.5004340 0.2608504), wk = 0.0026042 k( 578) = ( -0.4968331 -0.3424022 0.6237727), wk = 0.0026042 k( 579) = ( -0.2876402 -0.1316932 0.5330421), wk = 0.0026042 k( 580) = ( 0.0000000 0.0000000 0.4763355), wk = 0.0026042 k( 581) = ( 0.2091929 0.2107091 0.3856049), wk = 0.0026042 k( 582) = ( 0.4183858 0.4214181 0.2948744), wk = 0.0026042 k( 583) = ( -0.4183858 -0.4214181 0.6577966), wk = 0.0026042 k( 584) = ( -0.2091929 -0.2107091 0.5670661), wk = 0.0026042 k( 585) = ( -1.1767101 1.1852385 -0.0340240), wk = 0.0052083 k( 586) = ( -0.9675172 1.3959476 -0.1247545), wk = 0.0026042 k( 587) = ( -0.7583243 1.6066566 -0.2154851), wk = 0.0026042 k( 588) = ( -1.5950959 0.7638204 0.1474372), wk = 0.0026042 k( 589) = ( -1.3859030 0.9745294 0.0567066), wk = 0.0026042 k( 590) = ( -1.0982627 1.1062226 0.0000000), wk = 0.0026042 k( 591) = ( -0.8890698 1.3169317 -0.0907306), wk = 0.0026042 k( 592) = ( -0.6798769 1.5276407 -0.1814611), wk = 0.0026042 k( 593) = ( -1.5166485 0.6848045 0.1814611), wk = 0.0026042 k( 594) = ( -1.3074556 0.8955135 0.0907306), wk = 0.0026042 k( 595) = ( -0.8106225 1.2379158 -0.0567066), wk = 0.0026042 k( 596) = ( -0.6014296 1.4486248 -0.1474372), wk = 0.0026042 k( 597) = ( -1.4382012 0.6057886 0.2154851), wk = 0.0026042 k( 598) = ( -1.2290083 0.8164976 0.1247545), wk = 0.0026042 k( 599) = ( -0.7321752 1.1588999 -0.0226826), wk = 0.0026042 k( 600) = ( -0.5229823 1.3696089 -0.1134132), wk = 0.0026042 k( 601) = ( -1.3597539 0.5267727 0.2495091), wk = 0.0026042 k( 602) = ( -1.1505610 0.7374817 0.1587785), wk = 0.0026042 k( 603) = ( -0.6537278 1.0798840 0.0113413), wk = 0.0026042 k( 604) = ( -0.4445349 1.2905930 -0.0793893), wk = 0.0026042 k( 605) = ( -1.2813065 0.4477568 0.2835330), wk = 0.0026042 k( 606) = ( -1.0721136 0.6584658 0.1928025), wk = 0.0026042 k( 607) = ( -0.5752805 1.0008681 0.0453653), wk = 0.0026042 k( 608) = ( -0.3660876 1.2115771 -0.0453653), wk = 0.0026042 k( 609) = ( -1.2028592 0.3687409 0.3175570), wk = 0.0026042 k( 610) = ( -0.9936663 0.5794499 0.2268264), wk = 0.0026042 k( 611) = ( -0.4968331 0.9218522 0.0793893), wk = 0.0026042 k( 612) = ( -0.2876402 1.1325612 -0.0113413), wk = 0.0026042 k( 613) = ( -1.1244119 0.2897250 0.3515810), wk = 0.0026042 k( 614) = ( -0.9152190 0.5004340 0.2608504), wk = 0.0026042 k( 615) = ( -0.4183858 0.8428363 0.1134132), wk = 0.0026042 k( 616) = ( -0.2091929 1.0535453 0.0226826), wk = 0.0026042 k( 617) = ( -1.2551574 0.0000000 0.4763355), wk = 0.0026042 k( 618) = ( -1.0459645 0.2107091 0.3856049), wk = 0.0026042 k( 619) = ( -0.8367716 0.4214181 0.2948744), wk = 0.0026042 k( 620) = ( 0.8367716 -0.4214181 -0.3629223), wk = 0.0026042 k( 621) = ( 1.0459645 -0.2107091 -0.4536529), wk = 0.0026042 k( 622) = ( 0.0000000 -1.2642544 0.0000000), wk = 0.0013021 k( 623) = ( 0.9152190 -0.5004340 -0.3288983), wk = 0.0026042 k( 624) = ( 1.1244119 -0.2897250 -0.4196289), wk = 0.0026042 k( 625) = ( 0.2876402 -1.1325612 -0.0567066), wk = 0.0026042 k( 626) = ( 0.4968331 -0.9218522 -0.1474372), wk = 0.0026042 k( 627) = ( 0.9936663 -0.5794499 -0.2948744), wk = 0.0026042 k( 628) = ( 1.2028592 -0.3687409 -0.3856049), wk = 0.0026042 k( 629) = ( 0.3660876 -1.2115771 -0.0226826), wk = 0.0026042 k( 630) = ( 0.5752805 -1.0008681 -0.1134132), wk = 0.0026042 k( 631) = ( 1.0721136 -0.6584658 -0.2608504), wk = 0.0026042 k( 632) = ( 1.2813065 -0.4477568 -0.3515810), wk = 0.0026042 k( 633) = ( 0.4445349 -1.2905930 0.0113413), wk = 0.0026042 k( 634) = ( 0.6537278 -1.0798840 -0.0793893), wk = 0.0026042 k( 635) = ( 1.1505610 -0.7374817 -0.2268264), wk = 0.0026042 k( 636) = ( 1.3597539 -0.5267727 -0.3175570), wk = 0.0026042 k( 637) = ( 0.5229823 -1.3696089 0.0453653), wk = 0.0026042 k( 638) = ( 0.7321752 -1.1588999 -0.0453653), wk = 0.0026042 k( 639) = ( 1.2290083 -0.8164976 -0.1928025), wk = 0.0026042 k( 640) = ( 1.4382012 -0.6057886 -0.2835330), wk = 0.0026042 k( 641) = ( 0.6014296 -1.4486248 0.0793893), wk = 0.0026042 k( 642) = ( 0.8106225 -1.2379158 -0.0113413), wk = 0.0026042 k( 643) = ( 1.3074556 -0.8955135 -0.1587785), wk = 0.0026042 k( 644) = ( 1.5166485 -0.6848045 -0.2495091), wk = 0.0026042 k( 645) = ( 0.6798769 -1.5276407 0.1134132), wk = 0.0026042 k( 646) = ( 0.8890698 -1.3169317 0.0226826), wk = 0.0026042 k( 647) = ( 1.3859030 -0.9745294 -0.1247545), wk = 0.0026042 k( 648) = ( 1.5950959 -0.7638204 -0.2154851), wk = 0.0026042 k( 649) = ( 0.7583243 -1.6066566 0.1474372), wk = 0.0026042 k( 650) = ( 0.9675172 -1.3959476 0.0567066), wk = 0.0026042 k( 651) = ( 0.0000000 0.0000000 -0.5443834), wk = 0.0013021 k( 652) = ( 0.2091929 0.2107091 -0.6351140), wk = 0.0026042 k( 653) = ( 0.4183858 0.4214181 -0.7258446), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013021 k( 2) = ( -0.0000000 0.0000000 0.1666667), wk = 0.0026042 k( 3) = ( -0.0000000 -0.0000000 0.3333333), wk = 0.0026042 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0052083 k( 5) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0052083 k( 6) = ( -0.0000000 0.0625000 0.1666667), wk = 0.0026042 k( 7) = ( 0.0000000 0.0625000 0.3333333), wk = 0.0026042 k( 8) = ( 0.0000000 0.0625000 -0.5000000), wk = 0.0052083 k( 9) = ( 0.0000000 0.0625000 -0.3333333), wk = 0.0026042 k( 10) = ( 0.0000000 0.0625000 -0.1666667), wk = 0.0026042 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 12) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0026042 k( 13) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0026042 k( 14) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 15) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0026042 k( 16) = ( 0.0000000 0.1250000 -0.1666667), wk = 0.0026042 k( 17) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 0.1875000 0.1666667), wk = 0.0026042 k( 19) = ( -0.0000000 0.1875000 0.3333333), wk = 0.0026042 k( 20) = ( 0.0000000 0.1875000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.0000000 0.1875000 -0.3333333), wk = 0.0026042 k( 22) = ( 0.0000000 0.1875000 -0.1666667), wk = 0.0026042 k( 23) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 24) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0026042 k( 25) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0026042 k( 26) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 27) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0026042 k( 28) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0026042 k( 29) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0052083 k( 30) = ( 0.0000000 0.3125000 0.1666667), wk = 0.0026042 k( 31) = ( -0.0000000 0.3125000 0.3333333), wk = 0.0026042 k( 32) = ( 0.0000000 0.3125000 -0.5000000), wk = 0.0052083 k( 33) = ( 0.0000000 0.3125000 -0.3333333), wk = 0.0026042 k( 34) = ( 0.0000000 0.3125000 -0.1666667), wk = 0.0026042 k( 35) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0052083 k( 36) = ( -0.0000000 0.3750000 0.1666667), wk = 0.0026042 k( 37) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0026042 k( 38) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 39) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0026042 k( 40) = ( 0.0000000 0.3750000 -0.1666667), wk = 0.0026042 k( 41) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0052083 k( 42) = ( 0.0000000 0.4375000 0.1666667), wk = 0.0026042 k( 43) = ( 0.0000000 0.4375000 0.3333333), wk = 0.0026042 k( 44) = ( 0.0000000 0.4375000 -0.5000000), wk = 0.0052083 k( 45) = ( 0.0000000 0.4375000 -0.3333333), wk = 0.0026042 k( 46) = ( 0.0000000 0.4375000 -0.1666667), wk = 0.0026042 k( 47) = ( -0.0000000 -0.5000000 0.1666667), wk = 0.0026042 k( 48) = ( -0.0000000 -0.5000000 0.3333333), wk = 0.0026042 k( 49) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0013021 k( 50) = ( 0.0625000 -0.0000000 0.1666667), wk = 0.0026042 k( 51) = ( 0.0625000 -0.0000000 0.3333333), wk = 0.0026042 k( 52) = ( 0.0625000 0.0000000 -0.5000000), wk = 0.0052083 k( 53) = ( 0.0625000 0.0000000 -0.3333333), wk = 0.0026042 k( 54) = ( 0.0625000 0.0000000 -0.1666667), wk = 0.0026042 k( 55) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0026042 k( 56) = ( 0.0625000 0.0625000 0.1666667), wk = 0.0026042 k( 57) = ( 0.0625000 0.0625000 0.3333333), wk = 0.0026042 k( 58) = ( 0.0625000 0.0625000 -0.5000000), wk = 0.0104167 k( 59) = ( 0.0625000 0.0625000 -0.3333333), wk = 0.0026042 k( 60) = ( 0.0625000 0.0625000 -0.1666667), wk = 0.0026042 k( 61) = ( 0.0625000 0.1250000 0.0000000), wk = 0.0052083 k( 62) = ( 0.0625000 0.1250000 0.1666667), wk = 0.0026042 k( 63) = ( 0.0625000 0.1250000 0.3333333), wk = 0.0026042 k( 64) = ( 0.0625000 0.1250000 -0.5000000), wk = 0.0052083 k( 65) = ( 0.0625000 0.1250000 -0.3333333), wk = 0.0026042 k( 66) = ( 0.0625000 0.1250000 -0.1666667), wk = 0.0026042 k( 67) = ( 0.0625000 0.1875000 0.0000000), wk = 0.0052083 k( 68) = ( 0.0625000 0.1875000 0.1666667), wk = 0.0026042 k( 69) = ( 0.0625000 0.1875000 0.3333333), wk = 0.0026042 k( 70) = ( 0.0625000 0.1875000 -0.5000000), wk = 0.0052083 k( 71) = ( 0.0625000 0.1875000 -0.3333333), wk = 0.0026042 k( 72) = ( 0.0625000 0.1875000 -0.1666667), wk = 0.0026042 k( 73) = ( 0.0625000 0.2500000 0.0000000), wk = 0.0052083 k( 74) = ( 0.0625000 0.2500000 0.1666667), wk = 0.0026042 k( 75) = ( 0.0625000 0.2500000 0.3333333), wk = 0.0026042 k( 76) = ( 0.0625000 0.2500000 -0.5000000), wk = 0.0052083 k( 77) = ( 0.0625000 0.2500000 -0.3333333), wk = 0.0026042 k( 78) = ( 0.0625000 0.2500000 -0.1666667), wk = 0.0026042 k( 79) = ( 0.0625000 0.3125000 0.0000000), wk = 0.0052083 k( 80) = ( 0.0625000 0.3125000 0.1666667), wk = 0.0026042 k( 81) = ( 0.0625000 0.3125000 0.3333333), wk = 0.0026042 k( 82) = ( 0.0625000 0.3125000 -0.5000000), wk = 0.0052083 k( 83) = ( 0.0625000 0.3125000 -0.3333333), wk = 0.0026042 k( 84) = ( 0.0625000 0.3125000 -0.1666667), wk = 0.0026042 k( 85) = ( 0.0625000 0.3750000 -0.0000000), wk = 0.0052083 k( 86) = ( 0.0625000 0.3750000 0.1666667), wk = 0.0026042 k( 87) = ( 0.0625000 0.3750000 0.3333333), wk = 0.0026042 k( 88) = ( 0.0625000 0.3750000 -0.5000000), wk = 0.0052083 k( 89) = ( 0.0625000 0.3750000 -0.3333333), wk = 0.0026042 k( 90) = ( 0.0625000 0.3750000 -0.1666667), wk = 0.0026042 k( 91) = ( 0.0625000 0.4375000 0.0000000), wk = 0.0052083 k( 92) = ( 0.0625000 0.4375000 0.1666667), wk = 0.0026042 k( 93) = ( 0.0625000 0.4375000 0.3333333), wk = 0.0026042 k( 94) = ( 0.0625000 0.4375000 -0.5000000), wk = 0.0026042 k( 95) = ( 0.0625000 0.4375000 -0.3333333), wk = 0.0026042 k( 96) = ( 0.0625000 0.4375000 -0.1666667), wk = 0.0026042 k( 97) = ( 0.0625000 -0.5000000 0.0000000), wk = 0.0052083 k( 98) = ( 0.0625000 -0.5000000 0.1666667), wk = 0.0026042 k( 99) = ( 0.0625000 -0.5000000 0.3333333), wk = 0.0026042 k( 100) = ( 0.0625000 -0.5000000 -0.3333333), wk = 0.0026042 k( 101) = ( 0.0625000 -0.5000000 -0.1666667), wk = 0.0026042 k( 102) = ( 0.0625000 -0.4375000 0.1666667), wk = 0.0026042 k( 103) = ( 0.0625000 -0.4375000 0.3333333), wk = 0.0026042 k( 104) = ( 0.0625000 -0.4375000 -0.5000000), wk = 0.0026042 k( 105) = ( 0.0625000 -0.4375000 -0.3333333), wk = 0.0026042 k( 106) = ( 0.0625000 -0.4375000 -0.1666667), wk = 0.0026042 k( 107) = ( 0.0625000 -0.3750000 -0.0000000), wk = 0.0052083 k( 108) = ( 0.0625000 -0.3750000 0.1666667), wk = 0.0026042 k( 109) = ( 0.0625000 -0.3750000 0.3333333), wk = 0.0026042 k( 110) = ( 0.0625000 -0.3750000 -0.5000000), wk = 0.0052083 k( 111) = ( 0.0625000 -0.3750000 -0.3333333), wk = 0.0026042 k( 112) = ( 0.0625000 -0.3750000 -0.1666667), wk = 0.0026042 k( 113) = ( 0.0625000 -0.3125000 -0.0000000), wk = 0.0052083 k( 114) = ( 0.0625000 -0.3125000 0.1666667), wk = 0.0026042 k( 115) = ( 0.0625000 -0.3125000 0.3333333), wk = 0.0026042 k( 116) = ( 0.0625000 -0.3125000 -0.5000000), wk = 0.0052083 k( 117) = ( 0.0625000 -0.3125000 -0.3333333), wk = 0.0026042 k( 118) = ( 0.0625000 -0.3125000 -0.1666667), wk = 0.0026042 k( 119) = ( 0.0625000 -0.2500000 0.0000000), wk = 0.0052083 k( 120) = ( 0.0625000 -0.2500000 0.1666667), wk = 0.0026042 k( 121) = ( 0.0625000 -0.2500000 0.3333333), wk = 0.0026042 k( 122) = ( 0.0625000 -0.2500000 -0.5000000), wk = 0.0052083 k( 123) = ( 0.0625000 -0.2500000 -0.3333333), wk = 0.0026042 k( 124) = ( 0.0625000 -0.2500000 -0.1666667), wk = 0.0026042 k( 125) = ( 0.0625000 -0.1875000 0.0000000), wk = 0.0052083 k( 126) = ( 0.0625000 -0.1875000 0.1666667), wk = 0.0026042 k( 127) = ( 0.0625000 -0.1875000 0.3333333), wk = 0.0026042 k( 128) = ( 0.0625000 -0.1875000 -0.5000000), wk = 0.0052083 k( 129) = ( 0.0625000 -0.1875000 -0.3333333), wk = 0.0026042 k( 130) = ( 0.0625000 -0.1875000 -0.1666667), wk = 0.0026042 k( 131) = ( 0.0625000 -0.1250000 0.0000000), wk = 0.0052083 k( 132) = ( 0.0625000 -0.1250000 0.1666667), wk = 0.0026042 k( 133) = ( 0.0625000 -0.1250000 0.3333333), wk = 0.0026042 k( 134) = ( 0.0625000 -0.1250000 -0.5000000), wk = 0.0052083 k( 135) = ( 0.0625000 -0.1250000 -0.3333333), wk = 0.0026042 k( 136) = ( 0.0625000 -0.1250000 -0.1666667), wk = 0.0026042 k( 137) = ( 0.0625000 -0.0625000 -0.0000000), wk = 0.0026042 k( 138) = ( 0.0625000 -0.0625000 0.1666667), wk = 0.0026042 k( 139) = ( 0.0625000 -0.0625000 0.3333333), wk = 0.0026042 k( 140) = ( 0.0625000 -0.0625000 -0.5000000), wk = 0.0052083 k( 141) = ( 0.0625000 -0.0625000 -0.3333333), wk = 0.0026042 k( 142) = ( 0.0625000 -0.0625000 -0.1666667), wk = 0.0026042 k( 143) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0026042 k( 144) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0026042 k( 145) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0052083 k( 146) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0026042 k( 147) = ( 0.1250000 0.0000000 -0.1666667), wk = 0.0026042 k( 148) = ( 0.1250000 0.0625000 0.1666667), wk = 0.0026042 k( 149) = ( 0.1250000 0.0625000 0.3333333), wk = 0.0026042 k( 150) = ( 0.1250000 0.0625000 -0.5000000), wk = 0.0052083 k( 151) = ( 0.1250000 0.0625000 -0.3333333), wk = 0.0026042 k( 152) = ( 0.1250000 0.0625000 -0.1666667), wk = 0.0026042 k( 153) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0026042 k( 154) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0026042 k( 155) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0026042 k( 156) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 157) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0026042 k( 158) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0026042 k( 159) = ( 0.1250000 0.1875000 0.0000000), wk = 0.0052083 k( 160) = ( 0.1250000 0.1875000 0.1666667), wk = 0.0026042 k( 161) = ( 0.1250000 0.1875000 0.3333333), wk = 0.0026042 k( 162) = ( 0.1250000 0.1875000 -0.5000000), wk = 0.0052083 k( 163) = ( 0.1250000 0.1875000 -0.3333333), wk = 0.0026042 k( 164) = ( 0.1250000 0.1875000 -0.1666667), wk = 0.0026042 k( 165) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0052083 k( 166) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0026042 k( 167) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0026042 k( 168) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0052083 k( 169) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0026042 k( 170) = ( 0.1250000 0.2500000 -0.1666667), wk = 0.0026042 k( 171) = ( 0.1250000 0.3125000 0.0000000), wk = 0.0052083 k( 172) = ( 0.1250000 0.3125000 0.1666667), wk = 0.0026042 k( 173) = ( 0.1250000 0.3125000 0.3333333), wk = 0.0026042 k( 174) = ( 0.1250000 0.3125000 -0.5000000), wk = 0.0052083 k( 175) = ( 0.1250000 0.3125000 -0.3333333), wk = 0.0026042 k( 176) = ( 0.1250000 0.3125000 -0.1666667), wk = 0.0026042 k( 177) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0052083 k( 178) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0026042 k( 179) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0026042 k( 180) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0026042 k( 181) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0026042 k( 182) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.0026042 k( 183) = ( 0.1250000 0.4375000 0.0000000), wk = 0.0052083 k( 184) = ( 0.1250000 0.4375000 0.1666667), wk = 0.0026042 k( 185) = ( 0.1250000 0.4375000 0.3333333), wk = 0.0026042 k( 186) = ( 0.1250000 0.4375000 -0.3333333), wk = 0.0026042 k( 187) = ( 0.1250000 0.4375000 -0.1666667), wk = 0.0026042 k( 188) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0052083 k( 189) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0026042 k( 190) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0026042 k( 191) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0026042 k( 192) = ( 0.1250000 -0.5000000 -0.1666667), wk = 0.0026042 k( 193) = ( 0.1250000 -0.4375000 0.0000000), wk = 0.0052083 k( 194) = ( 0.1250000 -0.4375000 0.1666667), wk = 0.0026042 k( 195) = ( 0.1250000 -0.4375000 0.3333333), wk = 0.0026042 k( 196) = ( 0.1250000 -0.4375000 -0.3333333), wk = 0.0026042 k( 197) = ( 0.1250000 -0.4375000 -0.1666667), wk = 0.0026042 k( 198) = ( 0.1250000 -0.3750000 0.1666667), wk = 0.0026042 k( 199) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0026042 k( 200) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0026042 k( 201) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0026042 k( 202) = ( 0.1250000 -0.3750000 -0.1666667), wk = 0.0026042 k( 203) = ( 0.1250000 -0.3125000 -0.0000000), wk = 0.0052083 k( 204) = ( 0.1250000 -0.3125000 0.1666667), wk = 0.0026042 k( 205) = ( 0.1250000 -0.3125000 0.3333333), wk = 0.0026042 k( 206) = ( 0.1250000 -0.3125000 -0.5000000), wk = 0.0052083 k( 207) = ( 0.1250000 -0.3125000 -0.3333333), wk = 0.0026042 k( 208) = ( 0.1250000 -0.3125000 -0.1666667), wk = 0.0026042 k( 209) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0052083 k( 210) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0026042 k( 211) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0026042 k( 212) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0052083 k( 213) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0026042 k( 214) = ( 0.1250000 -0.2500000 -0.1666667), wk = 0.0026042 k( 215) = ( 0.1250000 -0.1875000 0.0000000), wk = 0.0052083 k( 216) = ( 0.1250000 -0.1875000 0.1666667), wk = 0.0026042 k( 217) = ( 0.1250000 -0.1875000 0.3333333), wk = 0.0026042 k( 218) = ( 0.1250000 -0.1875000 -0.5000000), wk = 0.0052083 k( 219) = ( 0.1250000 -0.1875000 -0.3333333), wk = 0.0026042 k( 220) = ( 0.1250000 -0.1875000 -0.1666667), wk = 0.0026042 k( 221) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0026042 k( 222) = ( 0.1250000 -0.1250000 0.1666667), wk = 0.0026042 k( 223) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0026042 k( 224) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0052083 k( 225) = ( 0.1250000 -0.1250000 -0.3333333), wk = 0.0026042 k( 226) = ( 0.1250000 -0.1250000 -0.1666667), wk = 0.0026042 k( 227) = ( 0.1250000 -0.0625000 0.1666667), wk = 0.0026042 k( 228) = ( 0.1250000 -0.0625000 0.3333333), wk = 0.0026042 k( 229) = ( 0.1250000 -0.0625000 -0.5000000), wk = 0.0052083 k( 230) = ( 0.1250000 -0.0625000 -0.3333333), wk = 0.0026042 k( 231) = ( 0.1250000 -0.0625000 -0.1666667), wk = 0.0026042 k( 232) = ( 0.1875000 0.0000000 0.1666667), wk = 0.0026042 k( 233) = ( 0.1875000 0.0000000 0.3333333), wk = 0.0026042 k( 234) = ( 0.1875000 0.0000000 -0.5000000), wk = 0.0052083 k( 235) = ( 0.1875000 0.0000000 -0.3333333), wk = 0.0026042 k( 236) = ( 0.1875000 0.0000000 -0.1666667), wk = 0.0026042 k( 237) = ( 0.1875000 0.0625000 0.1666667), wk = 0.0026042 k( 238) = ( 0.1875000 0.0625000 0.3333333), wk = 0.0026042 k( 239) = ( 0.1875000 0.0625000 -0.5000000), wk = 0.0052083 k( 240) = ( 0.1875000 0.0625000 -0.3333333), wk = 0.0026042 k( 241) = ( 0.1875000 0.0625000 -0.1666667), wk = 0.0026042 k( 242) = ( 0.1875000 0.1250000 0.1666667), wk = 0.0026042 k( 243) = ( 0.1875000 0.1250000 0.3333333), wk = 0.0026042 k( 244) = ( 0.1875000 0.1250000 -0.5000000), wk = 0.0052083 k( 245) = ( 0.1875000 0.1250000 -0.3333333), wk = 0.0026042 k( 246) = ( 0.1875000 0.1250000 -0.1666667), wk = 0.0026042 k( 247) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0026042 k( 248) = ( 0.1875000 0.1875000 0.1666667), wk = 0.0026042 k( 249) = ( 0.1875000 0.1875000 0.3333333), wk = 0.0026042 k( 250) = ( 0.1875000 0.1875000 -0.5000000), wk = 0.0104167 k( 251) = ( 0.1875000 0.1875000 -0.3333333), wk = 0.0026042 k( 252) = ( 0.1875000 0.1875000 -0.1666667), wk = 0.0026042 k( 253) = ( 0.1875000 0.2500000 0.0000000), wk = 0.0052083 k( 254) = ( 0.1875000 0.2500000 0.1666667), wk = 0.0026042 k( 255) = ( 0.1875000 0.2500000 0.3333333), wk = 0.0026042 k( 256) = ( 0.1875000 0.2500000 -0.5000000), wk = 0.0052083 k( 257) = ( 0.1875000 0.2500000 -0.3333333), wk = 0.0026042 k( 258) = ( 0.1875000 0.2500000 -0.1666667), wk = 0.0026042 k( 259) = ( 0.1875000 0.3125000 -0.0000000), wk = 0.0052083 k( 260) = ( 0.1875000 0.3125000 0.1666667), wk = 0.0026042 k( 261) = ( 0.1875000 0.3125000 0.3333333), wk = 0.0026042 k( 262) = ( 0.1875000 0.3125000 -0.5000000), wk = 0.0026042 k( 263) = ( 0.1875000 0.3125000 -0.3333333), wk = 0.0026042 k( 264) = ( 0.1875000 0.3125000 -0.1666667), wk = 0.0026042 k( 265) = ( 0.1875000 0.3750000 0.0000000), wk = 0.0052083 k( 266) = ( 0.1875000 0.3750000 0.1666667), wk = 0.0026042 k( 267) = ( 0.1875000 0.3750000 0.3333333), wk = 0.0026042 k( 268) = ( 0.1875000 0.3750000 -0.3333333), wk = 0.0026042 k( 269) = ( 0.1875000 0.3750000 -0.1666667), wk = 0.0026042 k( 270) = ( 0.1875000 0.4375000 0.0000000), wk = 0.0052083 k( 271) = ( 0.1875000 0.4375000 0.1666667), wk = 0.0026042 k( 272) = ( 0.1875000 0.4375000 0.3333333), wk = 0.0026042 k( 273) = ( 0.1875000 0.4375000 -0.3333333), wk = 0.0026042 k( 274) = ( 0.1875000 0.4375000 -0.1666667), wk = 0.0026042 k( 275) = ( 0.1875000 -0.5000000 -0.0000000), wk = 0.0052083 k( 276) = ( 0.1875000 -0.5000000 0.1666667), wk = 0.0026042 k( 277) = ( 0.1875000 -0.5000000 0.3333333), wk = 0.0026042 k( 278) = ( 0.1875000 -0.5000000 -0.3333333), wk = 0.0026042 k( 279) = ( 0.1875000 -0.5000000 -0.1666667), wk = 0.0026042 k( 280) = ( 0.1875000 -0.4375000 -0.0000000), wk = 0.0052083 k( 281) = ( 0.1875000 -0.4375000 0.1666667), wk = 0.0026042 k( 282) = ( 0.1875000 -0.4375000 0.3333333), wk = 0.0026042 k( 283) = ( 0.1875000 -0.4375000 -0.3333333), wk = 0.0026042 k( 284) = ( 0.1875000 -0.4375000 -0.1666667), wk = 0.0026042 k( 285) = ( 0.1875000 -0.3750000 0.0000000), wk = 0.0052083 k( 286) = ( 0.1875000 -0.3750000 0.1666667), wk = 0.0026042 k( 287) = ( 0.1875000 -0.3750000 0.3333333), wk = 0.0026042 k( 288) = ( 0.1875000 -0.3750000 -0.3333333), wk = 0.0026042 k( 289) = ( 0.1875000 -0.3750000 -0.1666667), wk = 0.0026042 k( 290) = ( 0.1875000 -0.3125000 0.1666667), wk = 0.0026042 k( 291) = ( 0.1875000 -0.3125000 0.3333333), wk = 0.0026042 k( 292) = ( 0.1875000 -0.3125000 -0.5000000), wk = 0.0026042 k( 293) = ( 0.1875000 -0.3125000 -0.3333333), wk = 0.0026042 k( 294) = ( 0.1875000 -0.3125000 -0.1666667), wk = 0.0026042 k( 295) = ( 0.1875000 -0.2500000 -0.0000000), wk = 0.0052083 k( 296) = ( 0.1875000 -0.2500000 0.1666667), wk = 0.0026042 k( 297) = ( 0.1875000 -0.2500000 0.3333333), wk = 0.0026042 k( 298) = ( 0.1875000 -0.2500000 -0.5000000), wk = 0.0052083 k( 299) = ( 0.1875000 -0.2500000 -0.3333333), wk = 0.0026042 k( 300) = ( 0.1875000 -0.2500000 -0.1666667), wk = 0.0026042 k( 301) = ( 0.1875000 -0.1875000 0.0000000), wk = 0.0026042 k( 302) = ( 0.1875000 -0.1875000 0.1666667), wk = 0.0026042 k( 303) = ( 0.1875000 -0.1875000 0.3333333), wk = 0.0026042 k( 304) = ( 0.1875000 -0.1875000 -0.5000000), wk = 0.0052083 k( 305) = ( 0.1875000 -0.1875000 -0.3333333), wk = 0.0026042 k( 306) = ( 0.1875000 -0.1875000 -0.1666667), wk = 0.0026042 k( 307) = ( 0.1875000 -0.1250000 0.1666667), wk = 0.0026042 k( 308) = ( 0.1875000 -0.1250000 0.3333333), wk = 0.0026042 k( 309) = ( 0.1875000 -0.1250000 -0.5000000), wk = 0.0052083 k( 310) = ( 0.1875000 -0.1250000 -0.3333333), wk = 0.0026042 k( 311) = ( 0.1875000 -0.1250000 -0.1666667), wk = 0.0026042 k( 312) = ( 0.1875000 -0.0625000 0.1666667), wk = 0.0026042 k( 313) = ( 0.1875000 -0.0625000 0.3333333), wk = 0.0026042 k( 314) = ( 0.1875000 -0.0625000 -0.5000000), wk = 0.0052083 k( 315) = ( 0.1875000 -0.0625000 -0.3333333), wk = 0.0026042 k( 316) = ( 0.1875000 -0.0625000 -0.1666667), wk = 0.0026042 k( 317) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0026042 k( 318) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0026042 k( 319) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0052083 k( 320) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0026042 k( 321) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0026042 k( 322) = ( 0.2500000 0.0625000 0.1666667), wk = 0.0026042 k( 323) = ( 0.2500000 0.0625000 0.3333333), wk = 0.0026042 k( 324) = ( 0.2500000 0.0625000 -0.5000000), wk = 0.0052083 k( 325) = ( 0.2500000 0.0625000 -0.3333333), wk = 0.0026042 k( 326) = ( 0.2500000 0.0625000 -0.1666667), wk = 0.0026042 k( 327) = ( 0.2500000 0.1250000 0.1666667), wk = 0.0026042 k( 328) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0026042 k( 329) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0052083 k( 330) = ( 0.2500000 0.1250000 -0.3333333), wk = 0.0026042 k( 331) = ( 0.2500000 0.1250000 -0.1666667), wk = 0.0026042 k( 332) = ( 0.2500000 0.1875000 0.1666667), wk = 0.0026042 k( 333) = ( 0.2500000 0.1875000 0.3333333), wk = 0.0026042 k( 334) = ( 0.2500000 0.1875000 -0.5000000), wk = 0.0052083 k( 335) = ( 0.2500000 0.1875000 -0.3333333), wk = 0.0026042 k( 336) = ( 0.2500000 0.1875000 -0.1666667), wk = 0.0026042 k( 337) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0026042 k( 338) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0026042 k( 339) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0026042 k( 340) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0052083 k( 341) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0026042 k( 342) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0026042 k( 343) = ( 0.2500000 0.3125000 -0.0000000), wk = 0.0052083 k( 344) = ( 0.2500000 0.3125000 0.1666667), wk = 0.0026042 k( 345) = ( 0.2500000 0.3125000 0.3333333), wk = 0.0026042 k( 346) = ( 0.2500000 0.3125000 -0.3333333), wk = 0.0026042 k( 347) = ( 0.2500000 0.3125000 -0.1666667), wk = 0.0026042 k( 348) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0052083 k( 349) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0026042 k( 350) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0026042 k( 351) = ( 0.2500000 0.3750000 -0.3333333), wk = 0.0026042 k( 352) = ( 0.2500000 0.3750000 -0.1666667), wk = 0.0026042 k( 353) = ( 0.2500000 0.4375000 0.0000000), wk = 0.0052083 k( 354) = ( 0.2500000 0.4375000 0.1666667), wk = 0.0026042 k( 355) = ( 0.2500000 0.4375000 0.3333333), wk = 0.0026042 k( 356) = ( 0.2500000 0.4375000 -0.3333333), wk = 0.0026042 k( 357) = ( 0.2500000 0.4375000 -0.1666667), wk = 0.0026042 k( 358) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0052083 k( 359) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0026042 k( 360) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0026042 k( 361) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0026042 k( 362) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0026042 k( 363) = ( 0.2500000 -0.4375000 -0.0000000), wk = 0.0052083 k( 364) = ( 0.2500000 -0.4375000 0.1666667), wk = 0.0026042 k( 365) = ( 0.2500000 -0.4375000 0.3333333), wk = 0.0026042 k( 366) = ( 0.2500000 -0.4375000 -0.3333333), wk = 0.0026042 k( 367) = ( 0.2500000 -0.4375000 -0.1666667), wk = 0.0026042 k( 368) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0052083 k( 369) = ( 0.2500000 -0.3750000 0.1666667), wk = 0.0026042 k( 370) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0026042 k( 371) = ( 0.2500000 -0.3750000 -0.3333333), wk = 0.0026042 k( 372) = ( 0.2500000 -0.3750000 -0.1666667), wk = 0.0026042 k( 373) = ( 0.2500000 -0.3125000 0.0000000), wk = 0.0052083 k( 374) = ( 0.2500000 -0.3125000 0.1666667), wk = 0.0026042 k( 375) = ( 0.2500000 -0.3125000 0.3333333), wk = 0.0026042 k( 376) = ( 0.2500000 -0.3125000 -0.3333333), wk = 0.0026042 k( 377) = ( 0.2500000 -0.3125000 -0.1666667), wk = 0.0026042 k( 378) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0026042 k( 379) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0026042 k( 380) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0026042 k( 381) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0026042 k( 382) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0026042 k( 383) = ( 0.2500000 -0.1875000 0.1666667), wk = 0.0026042 k( 384) = ( 0.2500000 -0.1875000 0.3333333), wk = 0.0026042 k( 385) = ( 0.2500000 -0.1875000 -0.5000000), wk = 0.0052083 k( 386) = ( 0.2500000 -0.1875000 -0.3333333), wk = 0.0026042 k( 387) = ( 0.2500000 -0.1875000 -0.1666667), wk = 0.0026042 k( 388) = ( 0.2500000 -0.1250000 0.1666667), wk = 0.0026042 k( 389) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0026042 k( 390) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0052083 k( 391) = ( 0.2500000 -0.1250000 -0.3333333), wk = 0.0026042 k( 392) = ( 0.2500000 -0.1250000 -0.1666667), wk = 0.0026042 k( 393) = ( 0.2500000 -0.0625000 0.1666667), wk = 0.0026042 k( 394) = ( 0.2500000 -0.0625000 0.3333333), wk = 0.0026042 k( 395) = ( 0.2500000 -0.0625000 -0.5000000), wk = 0.0052083 k( 396) = ( 0.2500000 -0.0625000 -0.3333333), wk = 0.0026042 k( 397) = ( 0.2500000 -0.0625000 -0.1666667), wk = 0.0026042 k( 398) = ( 0.3125000 0.0000000 0.1666667), wk = 0.0026042 k( 399) = ( 0.3125000 0.0000000 0.3333333), wk = 0.0026042 k( 400) = ( 0.3125000 0.0000000 -0.5000000), wk = 0.0052083 k( 401) = ( 0.3125000 0.0000000 -0.3333333), wk = 0.0026042 k( 402) = ( 0.3125000 0.0000000 -0.1666667), wk = 0.0026042 k( 403) = ( 0.3125000 0.0625000 0.1666667), wk = 0.0026042 k( 404) = ( 0.3125000 0.0625000 0.3333333), wk = 0.0026042 k( 405) = ( 0.3125000 0.0625000 -0.5000000), wk = 0.0052083 k( 406) = ( 0.3125000 0.0625000 -0.3333333), wk = 0.0026042 k( 407) = ( 0.3125000 0.0625000 -0.1666667), wk = 0.0026042 k( 408) = ( 0.3125000 0.1250000 0.1666667), wk = 0.0026042 k( 409) = ( 0.3125000 0.1250000 0.3333333), wk = 0.0026042 k( 410) = ( 0.3125000 0.1250000 -0.5000000), wk = 0.0052083 k( 411) = ( 0.3125000 0.1250000 -0.3333333), wk = 0.0026042 k( 412) = ( 0.3125000 0.1250000 -0.1666667), wk = 0.0026042 k( 413) = ( 0.3125000 0.1875000 0.1666667), wk = 0.0026042 k( 414) = ( 0.3125000 0.1875000 0.3333333), wk = 0.0026042 k( 415) = ( 0.3125000 0.1875000 -0.5000000), wk = 0.0026042 k( 416) = ( 0.3125000 0.1875000 -0.3333333), wk = 0.0026042 k( 417) = ( 0.3125000 0.1875000 -0.1666667), wk = 0.0026042 k( 418) = ( 0.3125000 0.2500000 0.1666667), wk = 0.0026042 k( 419) = ( 0.3125000 0.2500000 0.3333333), wk = 0.0026042 k( 420) = ( 0.3125000 0.2500000 -0.3333333), wk = 0.0026042 k( 421) = ( 0.3125000 0.2500000 -0.1666667), wk = 0.0026042 k( 422) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0026042 k( 423) = ( 0.3125000 0.3125000 0.1666667), wk = 0.0026042 k( 424) = ( 0.3125000 0.3125000 0.3333333), wk = 0.0026042 k( 425) = ( 0.3125000 0.3125000 -0.3333333), wk = 0.0026042 k( 426) = ( 0.3125000 0.3125000 -0.1666667), wk = 0.0026042 k( 427) = ( 0.3125000 0.3750000 0.0000000), wk = 0.0052083 k( 428) = ( 0.3125000 0.3750000 0.1666667), wk = 0.0026042 k( 429) = ( 0.3125000 0.3750000 0.3333333), wk = 0.0026042 k( 430) = ( 0.3125000 0.3750000 -0.3333333), wk = 0.0026042 k( 431) = ( 0.3125000 0.3750000 -0.1666667), wk = 0.0026042 k( 432) = ( 0.3125000 0.4375000 0.0000000), wk = 0.0052083 k( 433) = ( 0.3125000 0.4375000 0.1666667), wk = 0.0026042 k( 434) = ( 0.3125000 0.4375000 0.3333333), wk = 0.0026042 k( 435) = ( 0.3125000 0.4375000 -0.3333333), wk = 0.0026042 k( 436) = ( 0.3125000 0.4375000 -0.1666667), wk = 0.0026042 k( 437) = ( 0.3125000 -0.5000000 -0.0000000), wk = 0.0052083 k( 438) = ( 0.3125000 -0.5000000 0.1666667), wk = 0.0026042 k( 439) = ( 0.3125000 -0.5000000 0.3333333), wk = 0.0026042 k( 440) = ( 0.3125000 -0.5000000 -0.3333333), wk = 0.0026042 k( 441) = ( 0.3125000 -0.5000000 -0.1666667), wk = 0.0026042 k( 442) = ( 0.3125000 -0.4375000 0.0000000), wk = 0.0052083 k( 443) = ( 0.3125000 -0.4375000 0.1666667), wk = 0.0026042 k( 444) = ( 0.3125000 -0.4375000 0.3333333), wk = 0.0026042 k( 445) = ( 0.3125000 -0.4375000 -0.3333333), wk = 0.0026042 k( 446) = ( 0.3125000 -0.4375000 -0.1666667), wk = 0.0026042 k( 447) = ( 0.3125000 -0.3750000 0.0000000), wk = 0.0052083 k( 448) = ( 0.3125000 -0.3750000 0.1666667), wk = 0.0026042 k( 449) = ( 0.3125000 -0.3750000 0.3333333), wk = 0.0026042 k( 450) = ( 0.3125000 -0.3750000 -0.3333333), wk = 0.0026042 k( 451) = ( 0.3125000 -0.3750000 -0.1666667), wk = 0.0026042 k( 452) = ( 0.3125000 -0.3125000 0.0000000), wk = 0.0026042 k( 453) = ( 0.3125000 -0.3125000 0.1666667), wk = 0.0026042 k( 454) = ( 0.3125000 -0.3125000 0.3333333), wk = 0.0026042 k( 455) = ( 0.3125000 -0.3125000 -0.3333333), wk = 0.0026042 k( 456) = ( 0.3125000 -0.3125000 -0.1666667), wk = 0.0026042 k( 457) = ( 0.3125000 -0.2500000 0.1666667), wk = 0.0026042 k( 458) = ( 0.3125000 -0.2500000 0.3333333), wk = 0.0026042 k( 459) = ( 0.3125000 -0.2500000 -0.3333333), wk = 0.0026042 k( 460) = ( 0.3125000 -0.2500000 -0.1666667), wk = 0.0026042 k( 461) = ( 0.3125000 -0.1875000 0.1666667), wk = 0.0026042 k( 462) = ( 0.3125000 -0.1875000 0.3333333), wk = 0.0026042 k( 463) = ( 0.3125000 -0.1875000 -0.5000000), wk = 0.0026042 k( 464) = ( 0.3125000 -0.1875000 -0.3333333), wk = 0.0026042 k( 465) = ( 0.3125000 -0.1875000 -0.1666667), wk = 0.0026042 k( 466) = ( 0.3125000 -0.1250000 0.1666667), wk = 0.0026042 k( 467) = ( 0.3125000 -0.1250000 0.3333333), wk = 0.0026042 k( 468) = ( 0.3125000 -0.1250000 -0.5000000), wk = 0.0052083 k( 469) = ( 0.3125000 -0.1250000 -0.3333333), wk = 0.0026042 k( 470) = ( 0.3125000 -0.1250000 -0.1666667), wk = 0.0026042 k( 471) = ( 0.3125000 -0.0625000 0.1666667), wk = 0.0026042 k( 472) = ( 0.3125000 -0.0625000 0.3333333), wk = 0.0026042 k( 473) = ( 0.3125000 -0.0625000 -0.5000000), wk = 0.0052083 k( 474) = ( 0.3125000 -0.0625000 -0.3333333), wk = 0.0026042 k( 475) = ( 0.3125000 -0.0625000 -0.1666667), wk = 0.0026042 k( 476) = ( 0.3750000 0.0000000 0.1666667), wk = 0.0026042 k( 477) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0026042 k( 478) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0052083 k( 479) = ( 0.3750000 0.0000000 -0.3333333), wk = 0.0026042 k( 480) = ( 0.3750000 0.0000000 -0.1666667), wk = 0.0026042 k( 481) = ( 0.3750000 0.0625000 0.1666667), wk = 0.0026042 k( 482) = ( 0.3750000 0.0625000 0.3333333), wk = 0.0026042 k( 483) = ( 0.3750000 0.0625000 -0.5000000), wk = 0.0052083 k( 484) = ( 0.3750000 0.0625000 -0.3333333), wk = 0.0026042 k( 485) = ( 0.3750000 0.0625000 -0.1666667), wk = 0.0026042 k( 486) = ( 0.3750000 0.1250000 0.1666667), wk = 0.0026042 k( 487) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0026042 k( 488) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0026042 k( 489) = ( 0.3750000 0.1250000 -0.3333333), wk = 0.0026042 k( 490) = ( 0.3750000 0.1250000 -0.1666667), wk = 0.0026042 k( 491) = ( 0.3750000 0.1875000 0.1666667), wk = 0.0026042 k( 492) = ( 0.3750000 0.1875000 0.3333333), wk = 0.0026042 k( 493) = ( 0.3750000 0.1875000 -0.3333333), wk = 0.0026042 k( 494) = ( 0.3750000 0.1875000 -0.1666667), wk = 0.0026042 k( 495) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0026042 k( 496) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0026042 k( 497) = ( 0.3750000 0.2500000 -0.3333333), wk = 0.0026042 k( 498) = ( 0.3750000 0.2500000 -0.1666667), wk = 0.0026042 k( 499) = ( 0.3750000 0.3125000 0.1666667), wk = 0.0026042 k( 500) = ( 0.3750000 0.3125000 0.3333333), wk = 0.0026042 k( 501) = ( 0.3750000 0.3125000 -0.3333333), wk = 0.0026042 k( 502) = ( 0.3750000 0.3125000 -0.1666667), wk = 0.0026042 k( 503) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0026042 k( 504) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0026042 k( 505) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0026042 k( 506) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0026042 k( 507) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0026042 k( 508) = ( 0.3750000 0.4375000 0.0000000), wk = 0.0052083 k( 509) = ( 0.3750000 0.4375000 0.1666667), wk = 0.0026042 k( 510) = ( 0.3750000 0.4375000 0.3333333), wk = 0.0026042 k( 511) = ( 0.3750000 0.4375000 -0.3333333), wk = 0.0026042 k( 512) = ( 0.3750000 0.4375000 -0.1666667), wk = 0.0026042 k( 513) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0052083 k( 514) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0026042 k( 515) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0026042 k( 516) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0026042 k( 517) = ( 0.3750000 -0.5000000 -0.1666667), wk = 0.0026042 k( 518) = ( 0.3750000 -0.4375000 -0.0000000), wk = 0.0052083 k( 519) = ( 0.3750000 -0.4375000 0.1666667), wk = 0.0026042 k( 520) = ( 0.3750000 -0.4375000 0.3333333), wk = 0.0026042 k( 521) = ( 0.3750000 -0.4375000 -0.3333333), wk = 0.0026042 k( 522) = ( 0.3750000 -0.4375000 -0.1666667), wk = 0.0026042 k( 523) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0026042 k( 524) = ( 0.3750000 -0.3750000 0.1666667), wk = 0.0026042 k( 525) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0026042 k( 526) = ( 0.3750000 -0.3750000 -0.3333333), wk = 0.0026042 k( 527) = ( 0.3750000 -0.3750000 -0.1666667), wk = 0.0026042 k( 528) = ( 0.3750000 -0.3125000 0.1666667), wk = 0.0026042 k( 529) = ( 0.3750000 -0.3125000 0.3333333), wk = 0.0026042 k( 530) = ( 0.3750000 -0.3125000 -0.3333333), wk = 0.0026042 k( 531) = ( 0.3750000 -0.3125000 -0.1666667), wk = 0.0026042 k( 532) = ( 0.3750000 -0.2500000 0.1666667), wk = 0.0026042 k( 533) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0026042 k( 534) = ( 0.3750000 -0.2500000 -0.3333333), wk = 0.0026042 k( 535) = ( 0.3750000 -0.2500000 -0.1666667), wk = 0.0026042 k( 536) = ( 0.3750000 -0.1875000 0.1666667), wk = 0.0026042 k( 537) = ( 0.3750000 -0.1875000 0.3333333), wk = 0.0026042 k( 538) = ( 0.3750000 -0.1875000 -0.3333333), wk = 0.0026042 k( 539) = ( 0.3750000 -0.1875000 -0.1666667), wk = 0.0026042 k( 540) = ( 0.3750000 -0.1250000 0.1666667), wk = 0.0026042 k( 541) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0026042 k( 542) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0026042 k( 543) = ( 0.3750000 -0.1250000 -0.3333333), wk = 0.0026042 k( 544) = ( 0.3750000 -0.1250000 -0.1666667), wk = 0.0026042 k( 545) = ( 0.3750000 -0.0625000 0.1666667), wk = 0.0026042 k( 546) = ( 0.3750000 -0.0625000 0.3333333), wk = 0.0026042 k( 547) = ( 0.3750000 -0.0625000 -0.5000000), wk = 0.0052083 k( 548) = ( 0.3750000 -0.0625000 -0.3333333), wk = 0.0026042 k( 549) = ( 0.3750000 -0.0625000 -0.1666667), wk = 0.0026042 k( 550) = ( 0.4375000 0.0000000 0.1666667), wk = 0.0026042 k( 551) = ( 0.4375000 0.0000000 0.3333333), wk = 0.0026042 k( 552) = ( 0.4375000 0.0000000 -0.5000000), wk = 0.0052083 k( 553) = ( 0.4375000 0.0000000 -0.3333333), wk = 0.0026042 k( 554) = ( 0.4375000 0.0000000 -0.1666667), wk = 0.0026042 k( 555) = ( 0.4375000 0.0625000 0.1666667), wk = 0.0026042 k( 556) = ( 0.4375000 0.0625000 0.3333333), wk = 0.0026042 k( 557) = ( 0.4375000 0.0625000 -0.5000000), wk = 0.0026042 k( 558) = ( 0.4375000 0.0625000 -0.3333333), wk = 0.0026042 k( 559) = ( 0.4375000 0.0625000 -0.1666667), wk = 0.0026042 k( 560) = ( 0.4375000 0.1250000 0.1666667), wk = 0.0026042 k( 561) = ( 0.4375000 0.1250000 0.3333333), wk = 0.0026042 k( 562) = ( 0.4375000 0.1250000 -0.3333333), wk = 0.0026042 k( 563) = ( 0.4375000 0.1250000 -0.1666667), wk = 0.0026042 k( 564) = ( 0.4375000 0.1875000 0.1666667), wk = 0.0026042 k( 565) = ( 0.4375000 0.1875000 0.3333333), wk = 0.0026042 k( 566) = ( 0.4375000 0.1875000 -0.3333333), wk = 0.0026042 k( 567) = ( 0.4375000 0.1875000 -0.1666667), wk = 0.0026042 k( 568) = ( 0.4375000 0.2500000 0.1666667), wk = 0.0026042 k( 569) = ( 0.4375000 0.2500000 0.3333333), wk = 0.0026042 k( 570) = ( 0.4375000 0.2500000 -0.3333333), wk = 0.0026042 k( 571) = ( 0.4375000 0.2500000 -0.1666667), wk = 0.0026042 k( 572) = ( 0.4375000 0.3125000 0.1666667), wk = 0.0026042 k( 573) = ( 0.4375000 0.3125000 0.3333333), wk = 0.0026042 k( 574) = ( 0.4375000 0.3125000 -0.3333333), wk = 0.0026042 k( 575) = ( 0.4375000 0.3125000 -0.1666667), wk = 0.0026042 k( 576) = ( 0.4375000 0.3750000 0.1666667), wk = 0.0026042 k( 577) = ( 0.4375000 0.3750000 0.3333333), wk = 0.0026042 k( 578) = ( 0.4375000 0.3750000 -0.3333333), wk = 0.0026042 k( 579) = ( 0.4375000 0.3750000 -0.1666667), wk = 0.0026042 k( 580) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0026042 k( 581) = ( 0.4375000 0.4375000 0.1666667), wk = 0.0026042 k( 582) = ( 0.4375000 0.4375000 0.3333333), wk = 0.0026042 k( 583) = ( 0.4375000 0.4375000 -0.3333333), wk = 0.0026042 k( 584) = ( 0.4375000 0.4375000 -0.1666667), wk = 0.0026042 k( 585) = ( 0.4375000 -0.5000000 -0.0000000), wk = 0.0052083 k( 586) = ( 0.4375000 -0.5000000 0.1666667), wk = 0.0026042 k( 587) = ( 0.4375000 -0.5000000 0.3333333), wk = 0.0026042 k( 588) = ( 0.4375000 -0.5000000 -0.3333333), wk = 0.0026042 k( 589) = ( 0.4375000 -0.5000000 -0.1666667), wk = 0.0026042 k( 590) = ( 0.4375000 -0.4375000 -0.0000000), wk = 0.0026042 k( 591) = ( 0.4375000 -0.4375000 0.1666667), wk = 0.0026042 k( 592) = ( 0.4375000 -0.4375000 0.3333333), wk = 0.0026042 k( 593) = ( 0.4375000 -0.4375000 -0.3333333), wk = 0.0026042 k( 594) = ( 0.4375000 -0.4375000 -0.1666667), wk = 0.0026042 k( 595) = ( 0.4375000 -0.3750000 0.1666667), wk = 0.0026042 k( 596) = ( 0.4375000 -0.3750000 0.3333333), wk = 0.0026042 k( 597) = ( 0.4375000 -0.3750000 -0.3333333), wk = 0.0026042 k( 598) = ( 0.4375000 -0.3750000 -0.1666667), wk = 0.0026042 k( 599) = ( 0.4375000 -0.3125000 0.1666667), wk = 0.0026042 k( 600) = ( 0.4375000 -0.3125000 0.3333333), wk = 0.0026042 k( 601) = ( 0.4375000 -0.3125000 -0.3333333), wk = 0.0026042 k( 602) = ( 0.4375000 -0.3125000 -0.1666667), wk = 0.0026042 k( 603) = ( 0.4375000 -0.2500000 0.1666667), wk = 0.0026042 k( 604) = ( 0.4375000 -0.2500000 0.3333333), wk = 0.0026042 k( 605) = ( 0.4375000 -0.2500000 -0.3333333), wk = 0.0026042 k( 606) = ( 0.4375000 -0.2500000 -0.1666667), wk = 0.0026042 k( 607) = ( 0.4375000 -0.1875000 0.1666667), wk = 0.0026042 k( 608) = ( 0.4375000 -0.1875000 0.3333333), wk = 0.0026042 k( 609) = ( 0.4375000 -0.1875000 -0.3333333), wk = 0.0026042 k( 610) = ( 0.4375000 -0.1875000 -0.1666667), wk = 0.0026042 k( 611) = ( 0.4375000 -0.1250000 0.1666667), wk = 0.0026042 k( 612) = ( 0.4375000 -0.1250000 0.3333333), wk = 0.0026042 k( 613) = ( 0.4375000 -0.1250000 -0.3333333), wk = 0.0026042 k( 614) = ( 0.4375000 -0.1250000 -0.1666667), wk = 0.0026042 k( 615) = ( 0.4375000 -0.0625000 0.1666667), wk = 0.0026042 k( 616) = ( 0.4375000 -0.0625000 0.3333333), wk = 0.0026042 k( 617) = ( 0.4375000 -0.0625000 -0.5000000), wk = 0.0026042 k( 618) = ( 0.4375000 -0.0625000 -0.3333333), wk = 0.0026042 k( 619) = ( 0.4375000 -0.0625000 -0.1666667), wk = 0.0026042 k( 620) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0026042 k( 621) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0026042 k( 622) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0013021 k( 623) = ( -0.5000000 0.0625000 0.1666667), wk = 0.0026042 k( 624) = ( -0.5000000 0.0625000 0.3333333), wk = 0.0026042 k( 625) = ( -0.5000000 0.0625000 -0.3333333), wk = 0.0026042 k( 626) = ( -0.5000000 0.0625000 -0.1666667), wk = 0.0026042 k( 627) = ( -0.5000000 0.1250000 0.1666667), wk = 0.0026042 k( 628) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0026042 k( 629) = ( -0.5000000 0.1250000 -0.3333333), wk = 0.0026042 k( 630) = ( -0.5000000 0.1250000 -0.1666667), wk = 0.0026042 k( 631) = ( -0.5000000 0.1875000 0.1666667), wk = 0.0026042 k( 632) = ( -0.5000000 0.1875000 0.3333333), wk = 0.0026042 k( 633) = ( -0.5000000 0.1875000 -0.3333333), wk = 0.0026042 k( 634) = ( -0.5000000 0.1875000 -0.1666667), wk = 0.0026042 k( 635) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0026042 k( 636) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0026042 k( 637) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0026042 k( 638) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0026042 k( 639) = ( -0.5000000 0.3125000 0.1666667), wk = 0.0026042 k( 640) = ( -0.5000000 0.3125000 0.3333333), wk = 0.0026042 k( 641) = ( -0.5000000 0.3125000 -0.3333333), wk = 0.0026042 k( 642) = ( -0.5000000 0.3125000 -0.1666667), wk = 0.0026042 k( 643) = ( -0.5000000 0.3750000 0.1666667), wk = 0.0026042 k( 644) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0026042 k( 645) = ( -0.5000000 0.3750000 -0.3333333), wk = 0.0026042 k( 646) = ( -0.5000000 0.3750000 -0.1666667), wk = 0.0026042 k( 647) = ( -0.5000000 0.4375000 0.1666667), wk = 0.0026042 k( 648) = ( -0.5000000 0.4375000 0.3333333), wk = 0.0026042 k( 649) = ( -0.5000000 0.4375000 -0.3333333), wk = 0.0026042 k( 650) = ( -0.5000000 0.4375000 -0.1666667), wk = 0.0026042 k( 651) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0013021 k( 652) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0026042 k( 653) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0026042 PseudoPot. # 1 for Ba read from file: /home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE/Ba.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9f28e7b3efa99dece8b35669272401d8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1251 points, 7 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE/Fe.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 72ea77fed8e64ab3a2ccf2804dfc1862 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for As read from file: /home2/soumya/qe-6.3/PSEUDO/QE_Special/Psilibrary-USPP-PBE/As.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fa1d537a299f86291c2633801e0b69 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients point group D_2h (mmm) there are 8 classes the character table: E C2 C2' C2'' i s_v s_v' s_v'' A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 C2 2 C2' 4 C2'' 3 i 5 s_v 6 s_v' 8 s_v'' 7 Atomic displacements: There are 15 irreducible representations Representation 1 1 modes -A_g To be done Irreps are as follows: mode # 1 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 2 1 modes -B_1g To be done Irreps are as follows: mode # 2 ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 3 1 modes -B_2g To be done Irreps are as follows: mode # 3 ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 4 1 modes -B_2g To be done Irreps are as follows: mode # 4 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 5 1 modes -B_3g To be done Irreps are as follows: mode # 5 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 6 1 modes -B_3g To be done Irreps are as follows: mode # 6 ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 7 1 modes -B_1u To be done Irreps are as follows: mode # 7 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 8 1 modes -B_1u To be done Irreps are as follows: mode # 8 ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 9 1 modes -B_1u To be done Irreps are as follows: mode # 9 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -1.00000 0.00000 ) Representation 10 1 modes -B_2u To be done Irreps are as follows: mode # 10 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 11 1 modes -B_2u To be done Irreps are as follows: mode # 11 ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 12 1 modes -B_2u To be done Irreps are as follows: mode # 12 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -1.00000 0.00000 ) ( -0.00000 0.00000 ) ( -0.00000 0.00000 ) Representation 13 1 modes -B_3u To be done Irreps are as follows: mode # 13 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( -0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 14 1 modes -B_3u To be done Irreps are as follows: mode # 14 ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -1.00000 0.00000 ) ( 0.00000 0.00000 ) Representation 15 1 modes -B_3u To be done Irreps are as follows: mode # 15 ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( -0.70711 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) ( 0.00000 0.00000 ) Alpha used in Ewald sum = 2.8000 PHONON : 4m19.53s CPU 4m26.94s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.7133E-01 0.0000E+00 iter # 1 total cpu time : 468.1 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-06 Pert. # 1: Fermi energy shift (Ry) = 2.1899E+00 0.0000E+00 iter # 2 total cpu time : 838.6 secs av.it.: 28.2 thresh= 1.084E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-05 Pert. # 1: Fermi energy shift (Ry) = -3.8398E-02 0.0000E+00 iter # 3 total cpu time : 1160.9 secs av.it.: 24.3 thresh= 3.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.549E-09 Pert. # 1: Fermi energy shift (Ry) = 2.7030E-02 0.0000E+00 iter # 4 total cpu time : 1511.6 secs av.it.: 27.0 thresh= 7.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.547E-09 Pert. # 1: Fermi energy shift (Ry) = 1.8476E-02 0.0000E+00 iter # 5 total cpu time : 1800.1 secs av.it.: 21.3 thresh= 5.956E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.657E-09 Pert. # 1: Fermi energy shift (Ry) = 2.0212E-02 0.0000E+00 iter # 6 total cpu time : 2079.2 secs av.it.: 21.1 thresh= 4.071E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.761E-11 Pert. # 1: Fermi energy shift (Ry) = 1.0659E-02 0.0000E+00 iter # 7 total cpu time : 2454.6 secs av.it.: 27.0 thresh= 9.360E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-11 Pert. # 1: Fermi energy shift (Ry) = 1.3596E-02 0.0000E+00 iter # 8 total cpu time : 2813.4 secs av.it.: 27.2 thresh= 3.333E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-12 Pert. # 1: Fermi energy shift (Ry) = 1.2835E-02 0.0000E+00 iter # 9 total cpu time : 3169.3 secs av.it.: 26.5 thresh= 1.066E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-13 Pert. # 1: Fermi energy shift (Ry) = 1.2954E-02 0.0000E+00 iter # 10 total cpu time : 3528.2 secs av.it.: 26.3 thresh= 3.425E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-14 Pert. # 1: Fermi energy shift (Ry) = 1.2984E-02 0.0000E+00 iter # 11 total cpu time : 3854.6 secs av.it.: 23.0 thresh= 1.149E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.030E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 4251.9 secs av.it.: 12.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.115E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 4687.9 secs av.it.: 27.9 thresh= 1.056E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.047E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 5108.2 secs av.it.: 27.5 thresh= 8.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.621E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 5511.1 secs av.it.: 23.9 thresh= 2.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.841E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 5942.3 secs av.it.: 24.2 thresh= 3.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.345E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 6343.5 secs av.it.: 21.3 thresh= 1.829E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.989E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 6780.1 secs av.it.: 22.5 thresh= 1.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.173E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 7237.3 secs av.it.: 24.2 thresh= 4.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.860E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 7655.0 secs av.it.: 24.1 thresh= 5.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 8079.4 secs av.it.: 23.1 thresh= 1.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.813E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 8438.2 secs av.it.: 21.5 thresh= 6.175E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 8856.5 secs av.it.: 23.8 thresh= 1.577E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.959E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 9302.7 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.768E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 9697.5 secs av.it.: 29.1 thresh= 8.814E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 10158.3 secs av.it.: 30.2 thresh= 3.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.920E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 10590.8 secs av.it.: 26.1 thresh= 8.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.568E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 11043.0 secs av.it.: 26.7 thresh= 2.360E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.543E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 11481.4 secs av.it.: 26.4 thresh= 1.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 11937.9 secs av.it.: 26.6 thresh= 3.847E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.222E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 12378.7 secs av.it.: 27.7 thresh= 9.068E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.024E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 12828.4 secs av.it.: 27.6 thresh= 2.006E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 13234.7 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.858E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 13686.1 secs av.it.: 29.5 thresh= 9.929E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.018E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 14174.5 secs av.it.: 29.8 thresh= 4.492E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.991E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 14611.4 secs av.it.: 26.1 thresh= 9.995E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.984E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 15085.8 secs av.it.: 27.0 thresh= 2.446E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.158E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 15582.6 secs av.it.: 29.2 thresh= 2.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 16100.7 secs av.it.: 29.3 thresh= 3.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 16574.0 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.647E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 17060.7 secs av.it.: 29.5 thresh= 9.822E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 17565.5 secs av.it.: 29.9 thresh= 4.450E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 17978.4 secs av.it.: 26.1 thresh= 1.011E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.514E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 18424.7 secs av.it.: 27.0 thresh= 2.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.613E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 18930.1 secs av.it.: 29.3 thresh= 2.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.350E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 19413.4 secs av.it.: 29.5 thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.225E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 19940.0 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.802E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 20342.7 secs av.it.: 29.1 thresh= 8.833E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 20784.9 secs av.it.: 30.1 thresh= 3.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.247E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 21165.9 secs av.it.: 26.4 thresh= 7.244E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.711E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 21590.7 secs av.it.: 26.5 thresh= 2.777E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.849E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 22003.7 secs av.it.: 26.5 thresh= 1.688E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 22423.0 secs av.it.: 26.7 thresh= 3.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.193E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 22824.1 secs av.it.: 27.8 thresh= 9.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.860E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 23245.2 secs av.it.: 28.8 thresh= 1.364E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-16 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.0680E-25 0.0000E+00 iter # 1 total cpu time : 23622.0 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.191E-08 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 2 total cpu time : 24059.2 secs av.it.: 27.7 thresh= 3.032E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-05 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 3 total cpu time : 24325.3 secs av.it.: 13.2 thresh= 4.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-07 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 4 total cpu time : 24735.6 secs av.it.: 25.2 thresh= 3.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.514E-08 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 5 total cpu time : 25182.1 secs av.it.: 27.6 thresh= 1.230E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.863E-08 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 6 total cpu time : 25613.8 secs av.it.: 24.9 thresh= 1.965E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.219E-08 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 7 total cpu time : 25984.2 secs av.it.: 17.1 thresh= 1.794E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.803E-10 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 8 total cpu time : 26344.1 secs av.it.: 19.3 thresh= 2.608E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-09 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 9 total cpu time : 26712.8 secs av.it.: 14.2 thresh= 4.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.274E-09 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 10 total cpu time : 27014.6 secs av.it.: 13.9 thresh= 3.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.727E-10 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 11 total cpu time : 27314.5 secs av.it.: 15.0 thresh= 1.930E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.246E-11 Pert. # 1: Fermi energy shift (Ry) = -1.3878E-17 0.0000E+00 iter # 12 total cpu time : 27694.8 secs av.it.: 18.3 thresh= 7.903E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.785E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 28253.7 secs av.it.: 14.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.162E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 28644.9 secs av.it.: 27.4 thresh= 3.409E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 28942.1 secs av.it.: 17.5 thresh= 1.915E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 29308.0 secs av.it.: 20.7 thresh= 1.473E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.664E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 29738.1 secs av.it.: 25.9 thresh= 1.632E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.306E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 30150.5 secs av.it.: 25.0 thresh= 1.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 30444.5 secs av.it.: 17.9 thresh= 1.190E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.798E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 30758.0 secs av.it.: 16.1 thresh= 4.240E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.070E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 31075.9 secs av.it.: 17.4 thresh= 9.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.793E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 31373.0 secs av.it.: 15.8 thresh= 4.235E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 31655.0 secs av.it.: 17.4 thresh= 3.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.724E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 31972.2 secs av.it.: 18.3 thresh= 2.954E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.661E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 13 total cpu time : 32264.3 secs av.it.: 14.7 thresh= 1.913E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.727E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 14 total cpu time : 32617.2 secs av.it.: 21.5 thresh= 1.314E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 15 total cpu time : 32944.0 secs av.it.: 19.3 thresh= 1.232E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.861E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 33419.0 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.681E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 33733.5 secs av.it.: 21.3 thresh= 1.637E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.646E-02 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 33923.4 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 34247.5 secs av.it.: 24.3 thresh= 4.091E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.468E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 34570.8 secs av.it.: 24.6 thresh= 2.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 34828.4 secs av.it.: 19.0 thresh= 3.345E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 35070.5 secs av.it.: 17.3 thresh= 3.342E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.565E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 35309.9 secs av.it.: 16.0 thresh= 3.093E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.373E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 35601.2 secs av.it.: 16.4 thresh= 1.837E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.645E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 35845.5 secs av.it.: 13.6 thresh= 6.815E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.004E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 36093.6 secs av.it.: 13.9 thresh= 2.450E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.605E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 36357.4 secs av.it.: 15.2 thresh= 9.800E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 13 total cpu time : 36680.4 secs av.it.: 18.8 thresh= 3.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.640E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 14 total cpu time : 36985.6 secs av.it.: 17.4 thresh= 2.577E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.736E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 15 total cpu time : 37331.9 secs av.it.: 23.2 thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 16 total cpu time : 37711.7 secs av.it.: 23.1 thresh= 3.716E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.400E-15 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 38134.3 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.873E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 38597.8 secs av.it.: 29.0 thresh= 8.873E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 38976.5 secs av.it.: 22.3 thresh= 3.309E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.444E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 39456.4 secs av.it.: 30.8 thresh= 2.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.208E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 39934.6 secs av.it.: 26.2 thresh= 7.879E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.703E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 40363.5 secs av.it.: 26.5 thresh= 2.589E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.760E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 40786.6 secs av.it.: 24.6 thresh= 1.661E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 41135.7 secs av.it.: 22.5 thresh= 4.757E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 41502.4 secs av.it.: 22.7 thresh= 1.565E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.114E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 41886.4 secs av.it.: 24.3 thresh= 1.765E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-15 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 42333.9 secs av.it.: 12.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.458E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 42738.2 secs av.it.: 25.7 thresh= 7.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.223E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 43227.9 secs av.it.: 30.4 thresh= 3.037E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 43651.8 secs av.it.: 25.6 thresh= 1.420E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.023E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 44086.9 secs av.it.: 25.8 thresh= 1.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.680E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 44556.9 secs av.it.: 25.5 thresh= 6.067E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.667E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 44981.6 secs av.it.: 26.3 thresh= 8.756E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.803E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 45378.6 secs av.it.: 22.6 thresh= 2.191E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.362E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 45799.9 secs av.it.: 28.1 thresh= 5.798E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.140E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 46243.7 secs av.it.: 27.7 thresh= 6.434E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.933E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 46648.7 secs av.it.: 26.0 thresh= 8.326E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.179E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 47023.7 secs av.it.: 24.4 thresh= 3.030E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-16 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 47469.9 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.090E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 47840.5 secs av.it.: 23.8 thresh= 5.559E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.745E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 48130.4 secs av.it.: 18.0 thresh= 2.597E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.522E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 48500.0 secs av.it.: 26.1 thresh= 3.901E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.879E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 48835.7 secs av.it.: 21.4 thresh= 9.423E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 49225.1 secs av.it.: 27.9 thresh= 4.545E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.872E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 49583.3 secs av.it.: 23.1 thresh= 9.936E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.167E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 49930.4 secs av.it.: 23.6 thresh= 8.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.964E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 50287.3 secs av.it.: 25.3 thresh= 1.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.075E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 50648.0 secs av.it.: 25.3 thresh= 5.545E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.366E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 50990.9 secs av.it.: 23.1 thresh= 1.169E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.603E-16 End of self-consistent calculation Convergence has been achieved Representation # 13 mode # 13 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 51368.1 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.019E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 51828.9 secs av.it.: 29.0 thresh= 8.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 52328.0 secs av.it.: 22.3 thresh= 3.360E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.429E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 52836.6 secs av.it.: 30.8 thresh= 2.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.239E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 53260.0 secs av.it.: 26.2 thresh= 7.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.447E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 53692.1 secs av.it.: 26.4 thresh= 2.539E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 54103.1 secs av.it.: 24.6 thresh= 1.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.150E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 54448.7 secs av.it.: 22.2 thresh= 4.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.396E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 54797.0 secs av.it.: 22.9 thresh= 1.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.502E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 55209.1 secs av.it.: 25.2 thresh= 1.871E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.038E-15 End of self-consistent calculation Convergence has been achieved Representation # 14 mode # 14 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 55655.6 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.058E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 55986.5 secs av.it.: 23.8 thresh= 5.530E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.701E-04 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 56305.9 secs av.it.: 18.0 thresh= 2.589E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.763E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 56767.4 secs av.it.: 25.9 thresh= 4.198E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.702E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 57165.4 secs av.it.: 21.2 thresh= 9.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.865E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 57697.5 secs av.it.: 30.1 thresh= 1.693E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.009E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 58119.3 secs av.it.: 22.9 thresh= 8.949E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.963E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 58543.5 secs av.it.: 23.0 thresh= 7.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.143E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 58980.6 secs av.it.: 24.0 thresh= 1.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 59434.3 secs av.it.: 28.6 thresh= 3.971E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 59791.4 secs av.it.: 20.6 thresh= 1.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.462E-15 End of self-consistent calculation Convergence has been achieved Representation # 15 mode # 15 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 60373.3 secs av.it.: 12.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.491E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 60816.1 secs av.it.: 25.7 thresh= 7.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.406E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 61312.2 secs av.it.: 30.4 thresh= 3.067E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.106E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 61749.5 secs av.it.: 25.6 thresh= 1.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.074E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 62149.6 secs av.it.: 25.7 thresh= 1.440E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.738E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 62572.1 secs av.it.: 25.5 thresh= 6.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.804E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 62980.3 secs av.it.: 26.0 thresh= 8.834E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.818E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 63315.4 secs av.it.: 22.0 thresh= 2.195E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.232E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 9 total cpu time : 63757.7 secs av.it.: 28.6 thresh= 5.685E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.421E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 10 total cpu time : 64193.3 secs av.it.: 26.7 thresh= 9.176E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.698E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 11 total cpu time : 64614.0 secs av.it.: 26.6 thresh= 5.194E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.053E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 12 total cpu time : 64995.1 secs av.it.: 24.1 thresh= 3.246E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.185E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -206.617651 [THz] = -6892.022992 [cm-1] freq ( 2) = -206.225418 [THz] = -6878.939508 [cm-1] freq ( 3) = -193.036866 [THz] = -6439.016767 [cm-1] freq ( 4) = -192.347732 [THz] = -6416.029711 [cm-1] freq ( 5) = -188.285923 [THz] = -6280.542350 [cm-1] freq ( 6) = -182.453879 [THz] = -6086.006294 [cm-1] freq ( 7) = -14.570199 [THz] = -486.009521 [cm-1] freq ( 8) = -14.534334 [THz] = -484.813182 [cm-1] freq ( 9) = -11.366469 [THz] = -379.144592 [cm-1] freq ( 10) = -11.353256 [THz] = -378.703846 [cm-1] freq ( 11) = -10.418526 [THz] = -347.524630 [cm-1] freq ( 12) = -10.363625 [THz] = -345.693332 [cm-1] freq ( 13) = -10.291097 [THz] = -343.274055 [cm-1] freq ( 14) = -8.902988 [THz] = -296.971722 [cm-1] freq ( 15) = 6.987511 [THz] = 233.078292 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) point group: freq ( 1 - 1) = -6892.0 [cm-1] --> B_3g R freq ( 2 - 2) = -6878.9 [cm-1] --> B_2g R freq ( 3 - 3) = -6439.0 [cm-1] --> B_2u I freq ( 4 - 4) = -6416.0 [cm-1] --> B_3u I freq ( 5 - 5) = -6280.5 [cm-1] --> B_1g R freq ( 6 - 6) = -6086.0 [cm-1] --> B_1u I freq ( 7 - 7) = -486.0 [cm-1] --> B_3u I freq ( 8 - 8) = -484.8 [cm-1] --> B_2u I freq ( 9 - 9) = -379.1 [cm-1] --> B_2g R freq ( 10 - 10) = -378.7 [cm-1] --> B_3g R freq ( 11 - 11) = -347.5 [cm-1] --> B_2u I freq ( 12 - 12) = -345.7 [cm-1] --> B_3u I freq ( 13 - 13) = -343.3 [cm-1] --> B_1u I freq ( 14 - 14) = -297.0 [cm-1] --> A_g R freq ( 15 - 15) = 233.1 [cm-1] --> B_1u I Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 31.296651 states/spin/Ry/Unit Cell at Ef= 11.143730 eV double delta at Ef =********** lambda( 1)= -0.0014 gamma= 1731.43 GHz lambda( 2)= -0.0012 gamma= 1575.70 GHz lambda( 3)= -0.0002 gamma= 275.00 GHz lambda( 4)= -0.0002 gamma= 273.80 GHz lambda( 5)= -0.0003 gamma= 332.83 GHz lambda( 6)= -0.0001 gamma= 51.76 GHz lambda( 7)= -7.5784 gamma=48081.71 GHz lambda( 8)= -7.7710 gamma=49061.44 GHz lambda( 9)= -0.0098 gamma= 37.75 GHz lambda( 10)= -0.0097 gamma= 37.36 GHz lambda( 11)= -2.3424 gamma= 7598.72 GHz lambda( 12)= -2.4479 gamma= 7857.60 GHz lambda( 13)= -0.9053 gamma= 2865.36 GHz lambda( 14)= -0.0155 gamma= 36.69 GHz lambda( 15)= 0.3835 gamma= 559.55 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 35.389153 states/spin/Ry/Unit Cell at Ef= 11.174372 eV double delta at Ef =********** lambda( 1)= -0.0022 gamma= 3163.58 GHz lambda( 2)= -0.0020 gamma= 2858.08 GHz lambda( 3)= -0.0001 gamma= 178.41 GHz lambda( 4)= -0.0001 gamma= 177.38 GHz lambda( 5)= -0.0003 gamma= 398.04 GHz lambda( 6)= -0.0001 gamma= 56.35 GHz lambda( 7)= -3.4652 gamma=24860.29 GHz lambda( 8)= -3.5533 gamma=25367.02 GHz lambda( 9)= -0.0126 gamma= 54.93 GHz lambda( 10)= -0.0122 gamma= 53.33 GHz lambda( 11)= -1.0744 gamma= 3941.10 GHz lambda( 12)= -1.1227 gamma= 4075.09 GHz lambda( 13)= -0.4193 gamma= 1500.75 GHz lambda( 14)= -0.0111 gamma= 29.73 GHz lambda( 15)= 0.1766 gamma= 291.47 GHz Gaussian Broadening: 0.060 Ry, ngauss= 0 DOS = 38.036410 states/spin/Ry/Unit Cell at Ef= 11.220319 eV double delta at Ef =********** lambda( 1)= -0.0023 gamma= 3597.78 GHz lambda( 2)= -0.0021 gamma= 3250.58 GHz lambda( 3)= -0.0001 gamma= 169.51 GHz lambda( 4)= -0.0001 gamma= 169.36 GHz lambda( 5)= -0.0004 gamma= 462.80 GHz lambda( 6)= -0.0001 gamma= 63.18 GHz lambda( 7)= -2.1468 gamma=16553.70 GHz lambda( 8)= -2.2013 gamma=16890.90 GHz lambda( 9)= -0.0129 gamma= 60.75 GHz lambda( 10)= -0.0126 gamma= 58.93 GHz lambda( 11)= -0.6683 gamma= 2634.94 GHz lambda( 12)= -0.6984 gamma= 2724.46 GHz lambda( 13)= -0.2643 gamma= 1016.65 GHz lambda( 14)= -0.0097 gamma= 27.95 GHz lambda( 15)= 0.1104 gamma= 195.76 GHz Gaussian Broadening: 0.080 Ry, ngauss= 0 DOS = 40.170801 states/spin/Ry/Unit Cell at Ef= 11.254462 eV double delta at Ef =********** lambda( 1)= -0.0023 gamma= 3687.11 GHz lambda( 2)= -0.0020 gamma= 3333.08 GHz lambda( 3)= -0.0001 gamma= 171.33 GHz lambda( 4)= -0.0001 gamma= 170.95 GHz lambda( 5)= -0.0003 gamma= 468.33 GHz lambda( 6)= -0.0001 gamma= 64.21 GHz lambda( 7)= -1.5312 gamma=12469.81 GHz lambda( 8)= -1.5701 gamma=12723.69 GHz lambda( 9)= -0.0125 gamma= 61.88 GHz lambda( 10)= -0.0122 gamma= 60.13 GHz lambda( 11)= -0.4783 gamma= 1991.49 GHz lambda( 12)= -0.4998 gamma= 2059.13 GHz lambda( 13)= -0.1908 gamma= 775.33 GHz lambda( 14)= -0.0087 gamma= 26.55 GHz lambda( 15)= 0.0793 gamma= 148.43 GHz Gaussian Broadening: 0.100 Ry, ngauss= 0 DOS = 40.491927 states/spin/Ry/Unit Cell at Ef= 11.280014 eV double delta at Ef =********** lambda( 1)= -0.0022 gamma= 3549.80 GHz lambda( 2)= -0.0020 gamma= 3211.51 GHz lambda( 3)= -0.0001 gamma= 173.24 GHz lambda( 4)= -0.0001 gamma= 172.26 GHz lambda( 5)= -0.0003 gamma= 451.87 GHz lambda( 6)= -0.0000 gamma= 63.86 GHz lambda( 7)= -1.2040 gamma= 9883.00 GHz lambda( 8)= -1.2345 gamma=10084.16 GHz lambda( 9)= -0.0122 gamma= 60.73 GHz lambda( 10)= -0.0119 gamma= 59.10 GHz lambda( 11)= -0.3771 gamma= 1582.84 GHz lambda( 12)= -0.3941 gamma= 1636.52 GHz lambda( 13)= -0.1512 gamma= 619.34 GHz lambda( 14)= -0.0081 gamma= 24.88 GHz lambda( 15)= 0.0626 gamma= 118.19 GHz Gaussian Broadening: 0.120 Ry, ngauss= 0 DOS = 39.624122 states/spin/Ry/Unit Cell at Ef= 11.298487 eV double delta at Ef =********** lambda( 1)= -0.0020 gamma= 3303.15 GHz lambda( 2)= -0.0019 gamma= 2992.23 GHz lambda( 3)= -0.0001 gamma= 178.48 GHz lambda( 4)= -0.0001 gamma= 176.76 GHz lambda( 5)= -0.0003 gamma= 441.65 GHz lambda( 6)= -0.0001 gamma= 64.97 GHz lambda( 7)= -1.0065 gamma= 8085.24 GHz lambda( 8)= -1.0321 gamma= 8249.78 GHz lambda( 9)= -0.0121 gamma= 59.06 GHz lambda( 10)= -0.0118 gamma= 57.57 GHz lambda( 11)= -0.3162 gamma= 1298.90 GHz lambda( 12)= -0.3304 gamma= 1342.81 GHz lambda( 13)= -0.1273 gamma= 510.16 GHz lambda( 14)= -0.0078 gamma= 23.46 GHz lambda( 15)= 0.0525 gamma= 97.05 GHz Gaussian Broadening: 0.140 Ry, ngauss= 0 DOS = 38.368818 states/spin/Ry/Unit Cell at Ef= 11.311741 eV double delta at Ef =********** lambda( 1)= -0.0019 gamma= 3032.18 GHz lambda( 2)= -0.0018 gamma= 2751.64 GHz lambda( 3)= -0.0001 gamma= 185.80 GHz lambda( 4)= -0.0001 gamma= 183.25 GHz lambda( 5)= -0.0003 gamma= 444.31 GHz lambda( 6)= -0.0001 gamma= 67.94 GHz lambda( 7)= -0.8706 gamma= 6771.40 GHz lambda( 8)= -0.8927 gamma= 6909.18 GHz lambda( 9)= -0.0122 gamma= 57.52 GHz lambda( 10)= -0.0119 gamma= 56.15 GHz lambda( 11)= -0.2745 gamma= 1091.72 GHz lambda( 12)= -0.2868 gamma= 1128.45 GHz lambda( 13)= -0.1109 gamma= 430.51 GHz lambda( 14)= -0.0078 gamma= 22.55 GHz lambda( 15)= 0.0457 gamma= 81.68 GHz Gaussian Broadening: 0.160 Ry, ngauss= 0 DOS = 37.123356 states/spin/Ry/Unit Cell at Ef= 11.323125 eV double delta at Ef =********** lambda( 1)= -0.0018 gamma= 2772.68 GHz lambda( 2)= -0.0017 gamma= 2521.44 GHz lambda( 3)= -0.0001 gamma= 192.48 GHz lambda( 4)= -0.0001 gamma= 189.15 GHz lambda( 5)= -0.0004 gamma= 454.84 GHz lambda( 6)= -0.0001 gamma= 71.83 GHz lambda( 7)= -0.7668 gamma= 5770.57 GHz lambda( 8)= -0.7862 gamma= 5887.96 GHz lambda( 9)= -0.0122 gamma= 55.96 GHz lambda( 10)= -0.0120 gamma= 54.68 GHz lambda( 11)= -0.2427 gamma= 934.09 GHz lambda( 12)= -0.2535 gamma= 965.33 GHz lambda( 13)= -0.0986 gamma= 370.02 GHz lambda( 14)= -0.0078 gamma= 22.02 GHz lambda( 15)= 0.0405 gamma= 70.12 GHz Gaussian Broadening: 0.180 Ry, ngauss= 0 DOS = 35.991743 states/spin/Ry/Unit Cell at Ef= 11.335775 eV double delta at Ef =********** lambda( 1)= -0.0017 gamma= 2535.29 GHz lambda( 2)= -0.0016 gamma= 2310.78 GHz lambda( 3)= -0.0002 gamma= 196.81 GHz lambda( 4)= -0.0002 gamma= 192.83 GHz lambda( 5)= -0.0004 gamma= 466.81 GHz lambda( 6)= -0.0001 gamma= 75.59 GHz lambda( 7)= -0.6829 gamma= 4982.51 GHz lambda( 8)= -0.7002 gamma= 5083.85 GHz lambda( 9)= -0.0122 gamma= 54.16 GHz lambda( 10)= -0.0120 gamma= 52.97 GHz lambda( 11)= -0.2171 gamma= 809.92 GHz lambda( 12)= -0.2267 gamma= 836.84 GHz lambda( 13)= -0.0886 gamma= 322.37 GHz lambda( 14)= -0.0079 gamma= 21.65 GHz lambda( 15)= 0.0364 gamma= 61.16 GHz Gaussian Broadening: 0.200 Ry, ngauss= 0 DOS = 34.962151 states/spin/Ry/Unit Cell at Ef= 11.351813 eV double delta at Ef =********** lambda( 1)= -0.0016 gamma= 2321.00 GHz lambda( 2)= -0.0015 gamma= 2120.30 GHz lambda( 3)= -0.0002 gamma= 198.23 GHz lambda( 4)= -0.0002 gamma= 193.77 GHz lambda( 5)= -0.0004 gamma= 475.85 GHz lambda( 6)= -0.0001 gamma= 78.53 GHz lambda( 7)= -0.6132 gamma= 4345.99 GHz lambda( 8)= -0.6287 gamma= 4434.36 GHz lambda( 9)= -0.0121 gamma= 52.04 GHz lambda( 10)= -0.0118 gamma= 50.91 GHz lambda( 11)= -0.1958 gamma= 709.41 GHz lambda( 12)= -0.2044 gamma= 732.86 GHz lambda( 13)= -0.0802 gamma= 283.70 GHz lambda( 14)= -0.0080 gamma= 21.27 GHz lambda( 15)= 0.0331 gamma= 54.01 GHz PHONON : 15h51m CPU 18h 6m WALL INITIALIZATION: phq_setup : 0.34s CPU 0.39s WALL ( 1 calls) phq_init : 119.78s CPU 123.25s WALL ( 1 calls) phq_init : 119.78s CPU 123.25s WALL ( 1 calls) set_drhoc : 0.26s CPU 0.26s WALL ( 3 calls) init_vloc : 0.03s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.48s CPU 0.59s WALL ( 1 calls) newd : 0.03s CPU 0.07s WALL ( 1 calls) dvanqq : 0.19s CPU 0.20s WALL ( 1 calls) drho : 110.95s CPU 113.27s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 6.63s CPU 6.79s WALL ( 1 calls) phqscf : 56833.16s CPU 64887.65s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.15s WALL ( 1 calls) phqscf : 56833.16s CPU 64887.65s WALL ( 1 calls) solve_linter : 56783.92s CPU 64837.08s WALL ( 15 calls) drhodv : 49.19s CPU 50.13s WALL ( 15 calls) dynmat0 : 6.63s CPU 6.79s WALL ( 1 calls) dynmat_us : 6.28s CPU 6.36s WALL ( 1 calls) d2ionq : 0.01s CPU 0.03s WALL ( 1 calls) dynmatcc : 0.32s CPU 0.33s WALL ( 1 calls) dynmat_us : 6.28s CPU 6.36s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 56833.16s CPU 64887.65s WALL ( 1 calls) solve_linter : 56783.92s CPU 64837.08s WALL ( 15 calls) solve_linter : 56783.92s CPU 64837.08s WALL ( 15 calls) dvqpsi_us : 258.13s CPU 262.68s WALL ( 9795 calls) ortho : 186.91s CPU 190.83s WALL ( 107092 calls) cgsolve : 44957.78s CPU 45836.60s WALL ( 107092 calls) incdrhoscf : 2261.25s CPU 2305.81s WALL ( 107092 calls) addusddens : 3.88s CPU 4.10s WALL ( 179 calls) vpsifft : 1488.27s CPU 1522.21s WALL ( 97297 calls) dv_of_drho : 13.60s CPU 14.03s WALL ( 164 calls) mix_pot : 7.81s CPU 11.69s WALL ( 164 calls) ef_shift : 2.58s CPU 90.26s WALL ( 179 calls) localdos : 616.46s CPU 619.23s WALL ( 15 calls) psymdvscf : 2401.70s CPU 8607.20s WALL ( 164 calls) newdq : 4.95s CPU 5.24s WALL ( 164 calls) adddvscf : 43.29s CPU 43.44s WALL ( 107092 calls) drhodvus : 0.51s CPU 1.03s WALL ( 15 calls) dvqpsi_us : 258.13s CPU 262.68s WALL ( 9795 calls) dvqpsi_us_on : 68.06s CPU 68.54s WALL ( 9795 calls) cgsolve : 44957.78s CPU 45836.60s WALL ( 107092 calls) ch_psi : 43161.82s CPU 44025.54s WALL ( 5256427 calls) ch_psi : 43161.82s CPU 44025.54s WALL ( 5256427 calls) h_psi : 38815.57s CPU 39555.74s WALL ( 5256427 calls) last : 3907.63s CPU 3977.58s WALL ( 5256427 calls) h_psi : 38815.57s CPU 39555.74s WALL ( 5256427 calls) add_vuspsi : 414.27s CPU 452.39s WALL ( 5256427 calls) incdrhoscf : 2261.25s CPU 2305.81s WALL ( 107092 calls) addusdbec : 73.36s CPU 79.07s WALL ( 116887 calls) drhodvus : 0.51s CPU 1.03s WALL ( 15 calls) General routines calbec : 4244.63s CPU 4252.73s WALL (10792338 calls) fft : 1921.91s CPU 1937.44s WALL ( 3399 calls) ffts : 616.46s CPU 618.28s WALL ( 272714 calls) fftw : 41605.95s CPU 42247.74s WALL (******** calls) davcio : 2.97s CPU 167.08s WALL ( 491627 calls) write_rec : 1.51s CPU 6.15s WALL ( 179 calls) PHONON : 15h51m CPU 18h 6m WALL This run was terminated on: 10:52:24 15Dec2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=