Program PWSCF v.7.5 starts on 27Apr2026 at 10:58:40 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 8 processors MPI processes distributed on 1 nodes 32677 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Warning: card ! CELL_DOFREE='ALL' ignored Warning: card ! CELL_DYNAMICS='BFGS' ignored Warning: card ! PRESS = 0.0 ignored Warning: card ! PRESS_CONV_THR = 0.5 ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 file Ru.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4D renormalized file Ru.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4D renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized R & G space division: proc/nbgrp/npool/nimage = 8 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 129 129 40 2159 2159 366 Max 131 131 42 2160 2160 367 Sum 1041 1041 325 17273 17273 2929 Using Slab Decomposition Title: RuO2 bravais-lattice index = 0 lattice parameter (alat) = 8.5785 a.u. unit-cell volume = 435.3089 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 44.0992 Ry charge density cutoff = 176.3966 Ry scf convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 8.578538 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 -0.000002 0.000000 ) a(2) = ( -0.000002 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.689537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000002 -0.000000 ) b(2) = ( 0.000002 1.000000 -0.000000 ) b(3) = ( -0.000000 -0.000000 1.450248 ) PseudoPot. # 1 for Ru read from file: ./Ru.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: ef9a1a079d26a7c8b16989688ed3f667 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1233 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. # 2 for Ru read from file: ./Ru.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: ef9a1a079d26a7c8b16989688ed3f667 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ Using radial grid of 1233 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 O read from file: ./O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ru1 16.00 101.07000 Ru( 1.00) Ru2 16.00 101.07000 Ru( 1.00) O 6.00 15.99900 O ( 1.00) Starting magnetic structure atomic species magnetization Ru1 0.500 Ru2 -0.500 O 0.000 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Ru1 tau( 1) = ( 0.4999989 0.4999989 0.3447686 ) 2 Ru2 tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) 3 O tau( 3) = ( 0.1963918 0.8036059 0.3447686 ) 4 O tau( 4) = ( 0.8036059 0.1963918 0.3447686 ) 5 O tau( 5) = ( 0.6963887 0.6963887 0.0000000 ) 6 O tau( 6) = ( 0.3036090 0.3036090 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ru1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 Ru2 tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) 3 O tau( 3) = ( 0.1963936 0.8036064 0.5000000 ) 4 O tau( 4) = ( 0.8036064 0.1963936 0.5000000 ) 5 O tau( 5) = ( 0.6963903 0.6963903 0.0000000 ) 6 O tau( 6) = ( 0.3036097 0.3036097 0.0000000 ) number of k points= 288 Gaussian smearing, width (Ry)= 0.0125 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1812810), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.3625620), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.5438431), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 -0.7251241), wk = 0.0034722 k( 6) = ( 0.0000000 0.0000000 -0.5438431), wk = 0.0034722 k( 7) = ( 0.0000000 0.0000000 -0.3625620), wk = 0.0034722 k( 8) = ( 0.0000000 0.0000000 -0.1812810), wk = 0.0034722 k( 9) = ( 0.0000004 0.1666667 0.0000000), wk = 0.0034722 k( 10) = ( 0.0000004 0.1666667 0.1812810), wk = 0.0034722 k( 11) = ( 0.0000004 0.1666667 0.3625620), wk = 0.0034722 k( 12) = ( 0.0000004 0.1666667 0.5438431), wk = 0.0034722 k( 13) = ( 0.0000004 0.1666667 -0.7251241), wk = 0.0034722 k( 14) = ( 0.0000004 0.1666667 -0.5438431), wk = 0.0034722 k( 15) = ( 0.0000004 0.1666667 -0.3625620), wk = 0.0034722 k( 16) = ( 0.0000004 0.1666667 -0.1812810), wk = 0.0034722 k( 17) = ( 0.0000007 0.3333333 0.0000000), wk = 0.0034722 k( 18) = ( 0.0000007 0.3333333 0.1812810), wk = 0.0034722 k( 19) = ( 0.0000007 0.3333333 0.3625620), wk = 0.0034722 k( 20) = ( 0.0000007 0.3333333 0.5438431), wk = 0.0034722 k( 21) = ( 0.0000007 0.3333333 -0.7251241), wk = 0.0034722 k( 22) = ( 0.0000007 0.3333333 -0.5438431), wk = 0.0034722 k( 23) = ( 0.0000007 0.3333333 -0.3625620), wk = 0.0034722 k( 24) = ( 0.0000007 0.3333333 -0.1812810), wk = 0.0034722 k( 25) = ( -0.0000011 -0.5000000 0.0000000), wk = 0.0034722 k( 26) = ( -0.0000011 -0.5000000 0.1812810), wk = 0.0034722 k( 27) = ( -0.0000011 -0.5000000 0.3625620), wk = 0.0034722 k( 28) = ( -0.0000011 -0.5000000 0.5438431), wk = 0.0034722 k( 29) = ( -0.0000011 -0.5000000 -0.7251241), wk = 0.0034722 k( 30) = ( -0.0000011 -0.5000000 -0.5438431), wk = 0.0034722 k( 31) = ( -0.0000011 -0.5000000 -0.3625620), wk = 0.0034722 k( 32) = ( -0.0000011 -0.5000000 -0.1812810), wk = 0.0034722 k( 33) = ( -0.0000007 -0.3333333 0.0000000), wk = 0.0034722 k( 34) = ( -0.0000007 -0.3333333 0.1812810), wk = 0.0034722 k( 35) = ( -0.0000007 -0.3333333 0.3625620), wk = 0.0034722 k( 36) = ( -0.0000007 -0.3333333 0.5438431), wk = 0.0034722 k( 37) = ( -0.0000007 -0.3333333 -0.7251241), wk = 0.0034722 k( 38) = ( -0.0000007 -0.3333333 -0.5438431), wk = 0.0034722 k( 39) = ( -0.0000007 -0.3333333 -0.3625620), wk = 0.0034722 k( 40) = ( -0.0000007 -0.3333333 -0.1812810), wk = 0.0034722 k( 41) = ( -0.0000004 -0.1666667 0.0000000), wk = 0.0034722 k( 42) = ( -0.0000004 -0.1666667 0.1812810), wk = 0.0034722 k( 43) = ( -0.0000004 -0.1666667 0.3625620), wk = 0.0034722 k( 44) = ( -0.0000004 -0.1666667 0.5438431), wk = 0.0034722 k( 45) = ( -0.0000004 -0.1666667 -0.7251241), wk = 0.0034722 k( 46) = ( -0.0000004 -0.1666667 -0.5438431), wk = 0.0034722 k( 47) = ( -0.0000004 -0.1666667 -0.3625620), wk = 0.0034722 k( 48) = ( -0.0000004 -0.1666667 -0.1812810), wk = 0.0034722 k( 49) = ( 0.1666667 0.0000004 0.0000000), wk = 0.0034722 k( 50) = ( 0.1666667 0.0000004 0.1812810), wk = 0.0034722 k( 51) = ( 0.1666667 0.0000004 0.3625620), wk = 0.0034722 k( 52) = ( 0.1666667 0.0000004 0.5438431), wk = 0.0034722 k( 53) = ( 0.1666667 0.0000004 -0.7251241), wk = 0.0034722 k( 54) = ( 0.1666667 0.0000004 -0.5438431), wk = 0.0034722 k( 55) = ( 0.1666667 0.0000004 -0.3625620), wk = 0.0034722 k( 56) = ( 0.1666667 0.0000004 -0.1812810), wk = 0.0034722 k( 57) = ( 0.1666670 0.1666670 0.0000000), wk = 0.0034722 k( 58) = ( 0.1666670 0.1666670 0.1812810), wk = 0.0034722 k( 59) = ( 0.1666670 0.1666670 0.3625620), wk = 0.0034722 k( 60) = ( 0.1666670 0.1666670 0.5438431), wk = 0.0034722 k( 61) = ( 0.1666670 0.1666670 -0.7251241), wk = 0.0034722 k( 62) = ( 0.1666670 0.1666670 -0.5438431), wk = 0.0034722 k( 63) = ( 0.1666670 0.1666670 -0.3625620), wk = 0.0034722 k( 64) = ( 0.1666670 0.1666670 -0.1812810), wk = 0.0034722 k( 65) = ( 0.1666674 0.3333337 0.0000000), wk = 0.0034722 k( 66) = ( 0.1666674 0.3333337 0.1812810), wk = 0.0034722 k( 67) = ( 0.1666674 0.3333337 0.3625620), wk = 0.0034722 k( 68) = ( 0.1666674 0.3333337 0.5438431), wk = 0.0034722 k( 69) = ( 0.1666674 0.3333337 -0.7251241), wk = 0.0034722 k( 70) = ( 0.1666674 0.3333337 -0.5438431), wk = 0.0034722 k( 71) = ( 0.1666674 0.3333337 -0.3625620), wk = 0.0034722 k( 72) = ( 0.1666674 0.3333337 -0.1812810), wk = 0.0034722 k( 73) = ( 0.1666656 -0.4999996 0.0000000), wk = 0.0034722 k( 74) = ( 0.1666656 -0.4999996 0.1812810), wk = 0.0034722 k( 75) = ( 0.1666656 -0.4999996 0.3625620), wk = 0.0034722 k( 76) = ( 0.1666656 -0.4999996 0.5438431), wk = 0.0034722 k( 77) = ( 0.1666656 -0.4999996 -0.7251241), wk = 0.0034722 k( 78) = ( 0.1666656 -0.4999996 -0.5438431), wk = 0.0034722 k( 79) = ( 0.1666656 -0.4999996 -0.3625620), wk = 0.0034722 k( 80) = ( 0.1666656 -0.4999996 -0.1812810), wk = 0.0034722 k( 81) = ( 0.1666659 -0.3333330 0.0000000), wk = 0.0034722 k( 82) = ( 0.1666659 -0.3333330 0.1812810), wk = 0.0034722 k( 83) = ( 0.1666659 -0.3333330 0.3625620), wk = 0.0034722 k( 84) = ( 0.1666659 -0.3333330 0.5438431), wk = 0.0034722 k( 85) = ( 0.1666659 -0.3333330 -0.7251241), wk = 0.0034722 k( 86) = ( 0.1666659 -0.3333330 -0.5438431), wk = 0.0034722 k( 87) = ( 0.1666659 -0.3333330 -0.3625620), wk = 0.0034722 k( 88) = ( 0.1666659 -0.3333330 -0.1812810), wk = 0.0034722 k( 89) = ( 0.1666663 -0.1666663 0.0000000), wk = 0.0034722 k( 90) = ( 0.1666663 -0.1666663 0.1812810), wk = 0.0034722 k( 91) = ( 0.1666663 -0.1666663 0.3625620), wk = 0.0034722 k( 92) = ( 0.1666663 -0.1666663 0.5438431), wk = 0.0034722 k( 93) = ( 0.1666663 -0.1666663 -0.7251241), wk = 0.0034722 k( 94) = ( 0.1666663 -0.1666663 -0.5438431), wk = 0.0034722 k( 95) = ( 0.1666663 -0.1666663 -0.3625620), wk = 0.0034722 k( 96) = ( 0.1666663 -0.1666663 -0.1812810), wk = 0.0034722 k( 97) = ( 0.3333333 0.0000007 0.0000000), wk = 0.0034722 k( 98) = ( 0.3333333 0.0000007 0.1812810), wk = 0.0034722 k( 99) = ( 0.3333333 0.0000007 0.3625620), wk = 0.0034722 k( 100) = ( 0.3333333 0.0000007 0.5438431), wk = 0.0034722 k( 101) = ( 0.3333333 0.0000007 -0.7251241), wk = 0.0034722 k( 102) = ( 0.3333333 0.0000007 -0.5438431), wk = 0.0034722 k( 103) = ( 0.3333333 0.0000007 -0.3625620), wk = 0.0034722 k( 104) = ( 0.3333333 0.0000007 -0.1812810), wk = 0.0034722 k( 105) = ( 0.3333337 0.1666674 0.0000000), wk = 0.0034722 k( 106) = ( 0.3333337 0.1666674 0.1812810), wk = 0.0034722 k( 107) = ( 0.3333337 0.1666674 0.3625620), wk = 0.0034722 k( 108) = ( 0.3333337 0.1666674 0.5438431), wk = 0.0034722 k( 109) = ( 0.3333337 0.1666674 -0.7251241), wk = 0.0034722 k( 110) = ( 0.3333337 0.1666674 -0.5438431), wk = 0.0034722 k( 111) = ( 0.3333337 0.1666674 -0.3625620), wk = 0.0034722 k( 112) = ( 0.3333337 0.1666674 -0.1812810), wk = 0.0034722 k( 113) = ( 0.3333341 0.3333341 0.0000000), wk = 0.0034722 k( 114) = ( 0.3333341 0.3333341 0.1812810), wk = 0.0034722 k( 115) = ( 0.3333341 0.3333341 0.3625620), wk = 0.0034722 k( 116) = ( 0.3333341 0.3333341 0.5438431), wk = 0.0034722 k( 117) = ( 0.3333341 0.3333341 -0.7251241), wk = 0.0034722 k( 118) = ( 0.3333341 0.3333341 -0.5438431), wk = 0.0034722 k( 119) = ( 0.3333341 0.3333341 -0.3625620), wk = 0.0034722 k( 120) = ( 0.3333341 0.3333341 -0.1812810), wk = 0.0034722 k( 121) = ( 0.3333322 -0.4999993 0.0000000), wk = 0.0034722 k( 122) = ( 0.3333322 -0.4999993 0.1812810), wk = 0.0034722 k( 123) = ( 0.3333322 -0.4999993 0.3625620), wk = 0.0034722 k( 124) = ( 0.3333322 -0.4999993 0.5438431), wk = 0.0034722 k( 125) = ( 0.3333322 -0.4999993 -0.7251241), wk = 0.0034722 k( 126) = ( 0.3333322 -0.4999993 -0.5438431), wk = 0.0034722 k( 127) = ( 0.3333322 -0.4999993 -0.3625620), wk = 0.0034722 k( 128) = ( 0.3333322 -0.4999993 -0.1812810), wk = 0.0034722 k( 129) = ( 0.3333326 -0.3333326 0.0000000), wk = 0.0034722 k( 130) = ( 0.3333326 -0.3333326 0.1812810), wk = 0.0034722 k( 131) = ( 0.3333326 -0.3333326 0.3625620), wk = 0.0034722 k( 132) = ( 0.3333326 -0.3333326 0.5438431), wk = 0.0034722 k( 133) = ( 0.3333326 -0.3333326 -0.7251241), wk = 0.0034722 k( 134) = ( 0.3333326 -0.3333326 -0.5438431), wk = 0.0034722 k( 135) = ( 0.3333326 -0.3333326 -0.3625620), wk = 0.0034722 k( 136) = ( 0.3333326 -0.3333326 -0.1812810), wk = 0.0034722 k( 137) = ( 0.3333330 -0.1666659 0.0000000), wk = 0.0034722 k( 138) = ( 0.3333330 -0.1666659 0.1812810), wk = 0.0034722 k( 139) = ( 0.3333330 -0.1666659 0.3625620), wk = 0.0034722 k( 140) = ( 0.3333330 -0.1666659 0.5438431), wk = 0.0034722 k( 141) = ( 0.3333330 -0.1666659 -0.7251241), wk = 0.0034722 k( 142) = ( 0.3333330 -0.1666659 -0.5438431), wk = 0.0034722 k( 143) = ( 0.3333330 -0.1666659 -0.3625620), wk = 0.0034722 k( 144) = ( 0.3333330 -0.1666659 -0.1812810), wk = 0.0034722 k( 145) = ( -0.5000000 -0.0000011 0.0000000), wk = 0.0034722 k( 146) = ( -0.5000000 -0.0000011 0.1812810), wk = 0.0034722 k( 147) = ( -0.5000000 -0.0000011 0.3625620), wk = 0.0034722 k( 148) = ( -0.5000000 -0.0000011 0.5438431), wk = 0.0034722 k( 149) = ( -0.5000000 -0.0000011 -0.7251241), wk = 0.0034722 k( 150) = ( -0.5000000 -0.0000011 -0.5438431), wk = 0.0034722 k( 151) = ( -0.5000000 -0.0000011 -0.3625620), wk = 0.0034722 k( 152) = ( -0.5000000 -0.0000011 -0.1812810), wk = 0.0034722 k( 153) = ( -0.4999996 0.1666656 0.0000000), wk = 0.0034722 k( 154) = ( -0.4999996 0.1666656 0.1812810), wk = 0.0034722 k( 155) = ( -0.4999996 0.1666656 0.3625620), wk = 0.0034722 k( 156) = ( -0.4999996 0.1666656 0.5438431), wk = 0.0034722 k( 157) = ( -0.4999996 0.1666656 -0.7251241), wk = 0.0034722 k( 158) = ( -0.4999996 0.1666656 -0.5438431), wk = 0.0034722 k( 159) = ( -0.4999996 0.1666656 -0.3625620), wk = 0.0034722 k( 160) = ( -0.4999996 0.1666656 -0.1812810), wk = 0.0034722 k( 161) = ( -0.4999993 0.3333322 0.0000000), wk = 0.0034722 k( 162) = ( -0.4999993 0.3333322 0.1812810), wk = 0.0034722 k( 163) = ( -0.4999993 0.3333322 0.3625620), wk = 0.0034722 k( 164) = ( -0.4999993 0.3333322 0.5438431), wk = 0.0034722 k( 165) = ( -0.4999993 0.3333322 -0.7251241), wk = 0.0034722 k( 166) = ( -0.4999993 0.3333322 -0.5438431), wk = 0.0034722 k( 167) = ( -0.4999993 0.3333322 -0.3625620), wk = 0.0034722 k( 168) = ( -0.4999993 0.3333322 -0.1812810), wk = 0.0034722 k( 169) = ( -0.5000011 -0.5000011 0.0000000), wk = 0.0034722 k( 170) = ( -0.5000011 -0.5000011 0.1812810), wk = 0.0034722 k( 171) = ( -0.5000011 -0.5000011 0.3625620), wk = 0.0034722 k( 172) = ( -0.5000011 -0.5000011 0.5438431), wk = 0.0034722 k( 173) = ( -0.5000011 -0.5000011 -0.7251241), wk = 0.0034722 k( 174) = ( -0.5000011 -0.5000011 -0.5438431), wk = 0.0034722 k( 175) = ( -0.5000011 -0.5000011 -0.3625620), wk = 0.0034722 k( 176) = ( -0.5000011 -0.5000011 -0.1812810), wk = 0.0034722 k( 177) = ( -0.5000007 -0.3333344 0.0000000), wk = 0.0034722 k( 178) = ( -0.5000007 -0.3333344 0.1812810), wk = 0.0034722 k( 179) = ( -0.5000007 -0.3333344 0.3625620), wk = 0.0034722 k( 180) = ( -0.5000007 -0.3333344 0.5438431), wk = 0.0034722 k( 181) = ( -0.5000007 -0.3333344 -0.7251241), wk = 0.0034722 k( 182) = ( -0.5000007 -0.3333344 -0.5438431), wk = 0.0034722 k( 183) = ( -0.5000007 -0.3333344 -0.3625620), wk = 0.0034722 k( 184) = ( -0.5000007 -0.3333344 -0.1812810), wk = 0.0034722 k( 185) = ( -0.5000004 -0.1666678 0.0000000), wk = 0.0034722 k( 186) = ( -0.5000004 -0.1666678 0.1812810), wk = 0.0034722 k( 187) = ( -0.5000004 -0.1666678 0.3625620), wk = 0.0034722 k( 188) = ( -0.5000004 -0.1666678 0.5438431), wk = 0.0034722 k( 189) = ( -0.5000004 -0.1666678 -0.7251241), wk = 0.0034722 k( 190) = ( -0.5000004 -0.1666678 -0.5438431), wk = 0.0034722 k( 191) = ( -0.5000004 -0.1666678 -0.3625620), wk = 0.0034722 k( 192) = ( -0.5000004 -0.1666678 -0.1812810), wk = 0.0034722 k( 193) = ( -0.3333333 -0.0000007 0.0000000), wk = 0.0034722 k( 194) = ( -0.3333333 -0.0000007 0.1812810), wk = 0.0034722 k( 195) = ( -0.3333333 -0.0000007 0.3625620), wk = 0.0034722 k( 196) = ( -0.3333333 -0.0000007 0.5438431), wk = 0.0034722 k( 197) = ( -0.3333333 -0.0000007 -0.7251241), wk = 0.0034722 k( 198) = ( -0.3333333 -0.0000007 -0.5438431), wk = 0.0034722 k( 199) = ( -0.3333333 -0.0000007 -0.3625620), wk = 0.0034722 k( 200) = ( -0.3333333 -0.0000007 -0.1812810), wk = 0.0034722 k( 201) = ( -0.3333330 0.1666659 0.0000000), wk = 0.0034722 k( 202) = ( -0.3333330 0.1666659 0.1812810), wk = 0.0034722 k( 203) = ( -0.3333330 0.1666659 0.3625620), wk = 0.0034722 k( 204) = ( -0.3333330 0.1666659 0.5438431), wk = 0.0034722 k( 205) = ( -0.3333330 0.1666659 -0.7251241), wk = 0.0034722 k( 206) = ( -0.3333330 0.1666659 -0.5438431), wk = 0.0034722 k( 207) = ( -0.3333330 0.1666659 -0.3625620), wk = 0.0034722 k( 208) = ( -0.3333330 0.1666659 -0.1812810), wk = 0.0034722 k( 209) = ( -0.3333326 0.3333326 0.0000000), wk = 0.0034722 k( 210) = ( -0.3333326 0.3333326 0.1812810), wk = 0.0034722 k( 211) = ( -0.3333326 0.3333326 0.3625620), wk = 0.0034722 k( 212) = ( -0.3333326 0.3333326 0.5438431), wk = 0.0034722 k( 213) = ( -0.3333326 0.3333326 -0.7251241), wk = 0.0034722 k( 214) = ( -0.3333326 0.3333326 -0.5438431), wk = 0.0034722 k( 215) = ( -0.3333326 0.3333326 -0.3625620), wk = 0.0034722 k( 216) = ( -0.3333326 0.3333326 -0.1812810), wk = 0.0034722 k( 217) = ( -0.3333344 -0.5000007 0.0000000), wk = 0.0034722 k( 218) = ( -0.3333344 -0.5000007 0.1812810), wk = 0.0034722 k( 219) = ( -0.3333344 -0.5000007 0.3625620), wk = 0.0034722 k( 220) = ( -0.3333344 -0.5000007 0.5438431), wk = 0.0034722 k( 221) = ( -0.3333344 -0.5000007 -0.7251241), wk = 0.0034722 k( 222) = ( -0.3333344 -0.5000007 -0.5438431), wk = 0.0034722 k( 223) = ( -0.3333344 -0.5000007 -0.3625620), wk = 0.0034722 k( 224) = ( -0.3333344 -0.5000007 -0.1812810), wk = 0.0034722 k( 225) = ( -0.3333341 -0.3333341 0.0000000), wk = 0.0034722 k( 226) = ( -0.3333341 -0.3333341 0.1812810), wk = 0.0034722 k( 227) = ( -0.3333341 -0.3333341 0.3625620), wk = 0.0034722 k( 228) = ( -0.3333341 -0.3333341 0.5438431), wk = 0.0034722 k( 229) = ( -0.3333341 -0.3333341 -0.7251241), wk = 0.0034722 k( 230) = ( -0.3333341 -0.3333341 -0.5438431), wk = 0.0034722 k( 231) = ( -0.3333341 -0.3333341 -0.3625620), wk = 0.0034722 k( 232) = ( -0.3333341 -0.3333341 -0.1812810), wk = 0.0034722 k( 233) = ( -0.3333337 -0.1666674 0.0000000), wk = 0.0034722 k( 234) = ( -0.3333337 -0.1666674 0.1812810), wk = 0.0034722 k( 235) = ( -0.3333337 -0.1666674 0.3625620), wk = 0.0034722 k( 236) = ( -0.3333337 -0.1666674 0.5438431), wk = 0.0034722 k( 237) = ( -0.3333337 -0.1666674 -0.7251241), wk = 0.0034722 k( 238) = ( -0.3333337 -0.1666674 -0.5438431), wk = 0.0034722 k( 239) = ( -0.3333337 -0.1666674 -0.3625620), wk = 0.0034722 k( 240) = ( -0.3333337 -0.1666674 -0.1812810), wk = 0.0034722 k( 241) = ( -0.1666667 -0.0000004 0.0000000), wk = 0.0034722 k( 242) = ( -0.1666667 -0.0000004 0.1812810), wk = 0.0034722 k( 243) = ( -0.1666667 -0.0000004 0.3625620), wk = 0.0034722 k( 244) = ( -0.1666667 -0.0000004 0.5438431), wk = 0.0034722 k( 245) = ( -0.1666667 -0.0000004 -0.7251241), wk = 0.0034722 k( 246) = ( -0.1666667 -0.0000004 -0.5438431), wk = 0.0034722 k( 247) = ( -0.1666667 -0.0000004 -0.3625620), wk = 0.0034722 k( 248) = ( -0.1666667 -0.0000004 -0.1812810), wk = 0.0034722 k( 249) = ( -0.1666663 0.1666663 0.0000000), wk = 0.0034722 k( 250) = ( -0.1666663 0.1666663 0.1812810), wk = 0.0034722 k( 251) = ( -0.1666663 0.1666663 0.3625620), wk = 0.0034722 k( 252) = ( -0.1666663 0.1666663 0.5438431), wk = 0.0034722 k( 253) = ( -0.1666663 0.1666663 -0.7251241), wk = 0.0034722 k( 254) = ( -0.1666663 0.1666663 -0.5438431), wk = 0.0034722 k( 255) = ( -0.1666663 0.1666663 -0.3625620), wk = 0.0034722 k( 256) = ( -0.1666663 0.1666663 -0.1812810), wk = 0.0034722 k( 257) = ( -0.1666659 0.3333330 0.0000000), wk = 0.0034722 k( 258) = ( -0.1666659 0.3333330 0.1812810), wk = 0.0034722 k( 259) = ( -0.1666659 0.3333330 0.3625620), wk = 0.0034722 k( 260) = ( -0.1666659 0.3333330 0.5438431), wk = 0.0034722 k( 261) = ( -0.1666659 0.3333330 -0.7251241), wk = 0.0034722 k( 262) = ( -0.1666659 0.3333330 -0.5438431), wk = 0.0034722 k( 263) = ( -0.1666659 0.3333330 -0.3625620), wk = 0.0034722 k( 264) = ( -0.1666659 0.3333330 -0.1812810), wk = 0.0034722 k( 265) = ( -0.1666678 -0.5000004 0.0000000), wk = 0.0034722 k( 266) = ( -0.1666678 -0.5000004 0.1812810), wk = 0.0034722 k( 267) = ( -0.1666678 -0.5000004 0.3625620), wk = 0.0034722 k( 268) = ( -0.1666678 -0.5000004 0.5438431), wk = 0.0034722 k( 269) = ( -0.1666678 -0.5000004 -0.7251241), wk = 0.0034722 k( 270) = ( -0.1666678 -0.5000004 -0.5438431), wk = 0.0034722 k( 271) = ( -0.1666678 -0.5000004 -0.3625620), wk = 0.0034722 k( 272) = ( -0.1666678 -0.5000004 -0.1812810), wk = 0.0034722 k( 273) = ( -0.1666674 -0.3333337 0.0000000), wk = 0.0034722 k( 274) = ( -0.1666674 -0.3333337 0.1812810), wk = 0.0034722 k( 275) = ( -0.1666674 -0.3333337 0.3625620), wk = 0.0034722 k( 276) = ( -0.1666674 -0.3333337 0.5438431), wk = 0.0034722 k( 277) = ( -0.1666674 -0.3333337 -0.7251241), wk = 0.0034722 k( 278) = ( -0.1666674 -0.3333337 -0.5438431), wk = 0.0034722 k( 279) = ( -0.1666674 -0.3333337 -0.3625620), wk = 0.0034722 k( 280) = ( -0.1666674 -0.3333337 -0.1812810), wk = 0.0034722 k( 281) = ( -0.1666670 -0.1666670 0.0000000), wk = 0.0034722 k( 282) = ( -0.1666670 -0.1666670 0.1812810), wk = 0.0034722 k( 283) = ( -0.1666670 -0.1666670 0.3625620), wk = 0.0034722 k( 284) = ( -0.1666670 -0.1666670 0.5438431), wk = 0.0034722 k( 285) = ( -0.1666670 -0.1666670 -0.7251241), wk = 0.0034722 k( 286) = ( -0.1666670 -0.1666670 -0.5438431), wk = 0.0034722 k( 287) = ( -0.1666670 -0.1666670 -0.3625620), wk = 0.0034722 k( 288) = ( -0.1666670 -0.1666670 -0.1812810), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0034722 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.0000000 -0.3750000), wk = 0.0034722 k( 7) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0034722 k( 8) = ( 0.0000000 0.0000000 -0.1250000), wk = 0.0034722 k( 9) = ( -0.0000000 0.1666667 0.0000000), wk = 0.0034722 k( 10) = ( -0.0000000 0.1666667 0.1250000), wk = 0.0034722 k( 11) = ( -0.0000000 0.1666667 0.2500000), wk = 0.0034722 k( 12) = ( -0.0000000 0.1666667 0.3750000), wk = 0.0034722 k( 13) = ( -0.0000000 0.1666667 -0.5000000), wk = 0.0034722 k( 14) = ( -0.0000000 0.1666667 -0.3750000), wk = 0.0034722 k( 15) = ( -0.0000000 0.1666667 -0.2500000), wk = 0.0034722 k( 16) = ( -0.0000000 0.1666667 -0.1250000), wk = 0.0034722 k( 17) = ( -0.0000000 0.3333333 0.0000000), wk = 0.0034722 k( 18) = ( -0.0000000 0.3333333 0.1250000), wk = 0.0034722 k( 19) = ( -0.0000000 0.3333333 0.2500000), wk = 0.0034722 k( 20) = ( -0.0000000 0.3333333 0.3750000), wk = 0.0034722 k( 21) = ( -0.0000000 0.3333333 -0.5000000), wk = 0.0034722 k( 22) = ( -0.0000000 0.3333333 -0.3750000), wk = 0.0034722 k( 23) = ( -0.0000000 0.3333333 -0.2500000), wk = 0.0034722 k( 24) = ( -0.0000000 0.3333333 -0.1250000), wk = 0.0034722 k( 25) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0034722 k( 26) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0034722 k( 27) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0034722 k( 28) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0034722 k( 29) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 30) = ( 0.0000000 -0.5000000 -0.3750000), wk = 0.0034722 k( 31) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0034722 k( 32) = ( 0.0000000 -0.5000000 -0.1250000), wk = 0.0034722 k( 33) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0034722 k( 34) = ( 0.0000000 -0.3333333 0.1250000), wk = 0.0034722 k( 35) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0034722 k( 36) = ( 0.0000000 -0.3333333 0.3750000), wk = 0.0034722 k( 37) = ( 0.0000000 -0.3333333 -0.5000000), wk = 0.0034722 k( 38) = ( 0.0000000 -0.3333333 -0.3750000), wk = 0.0034722 k( 39) = ( 0.0000000 -0.3333333 -0.2500000), wk = 0.0034722 k( 40) = ( 0.0000000 -0.3333333 -0.1250000), wk = 0.0034722 k( 41) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0034722 k( 42) = ( 0.0000000 -0.1666667 0.1250000), wk = 0.0034722 k( 43) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0034722 k( 44) = ( 0.0000000 -0.1666667 0.3750000), wk = 0.0034722 k( 45) = ( 0.0000000 -0.1666667 -0.5000000), wk = 0.0034722 k( 46) = ( 0.0000000 -0.1666667 -0.3750000), wk = 0.0034722 k( 47) = ( 0.0000000 -0.1666667 -0.2500000), wk = 0.0034722 k( 48) = ( 0.0000000 -0.1666667 -0.1250000), wk = 0.0034722 k( 49) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0034722 k( 50) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0034722 k( 51) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0034722 k( 52) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0034722 k( 53) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0034722 k( 54) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0034722 k( 55) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0034722 k( 56) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0034722 k( 57) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0034722 k( 58) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0034722 k( 59) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0034722 k( 60) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0034722 k( 61) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0034722 k( 62) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0034722 k( 63) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0034722 k( 64) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0034722 k( 65) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0034722 k( 66) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0034722 k( 67) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0034722 k( 68) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0034722 k( 69) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0034722 k( 70) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0034722 k( 71) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0034722 k( 72) = ( 0.1666667 0.3333333 -0.1250000), wk = 0.0034722 k( 73) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0034722 k( 74) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0034722 k( 75) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0034722 k( 76) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0034722 k( 77) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0034722 k( 78) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0034722 k( 79) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0034722 k( 80) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0034722 k( 81) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0034722 k( 82) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0034722 k( 83) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0034722 k( 84) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0034722 k( 85) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0034722 k( 86) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0034722 k( 87) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0034722 k( 88) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0034722 k( 89) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0034722 k( 90) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0034722 k( 91) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0034722 k( 92) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0034722 k( 93) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0034722 k( 94) = ( 0.1666667 -0.1666667 -0.3750000), wk = 0.0034722 k( 95) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0034722 k( 96) = ( 0.1666667 -0.1666667 -0.1250000), wk = 0.0034722 k( 97) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0034722 k( 98) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0034722 k( 99) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0034722 k( 100) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0034722 k( 101) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0034722 k( 102) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0034722 k( 103) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0034722 k( 104) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0034722 k( 105) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0034722 k( 106) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0034722 k( 107) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0034722 k( 108) = ( 0.3333333 0.1666667 0.3750000), wk = 0.0034722 k( 109) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0034722 k( 110) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0034722 k( 111) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0034722 k( 112) = ( 0.3333333 0.1666667 -0.1250000), wk = 0.0034722 k( 113) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034722 k( 114) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0034722 k( 115) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0034722 k( 116) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0034722 k( 117) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 k( 118) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0034722 k( 119) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0034722 k( 120) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0034722 k( 121) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0034722 k( 122) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0034722 k( 123) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0034722 k( 124) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0034722 k( 125) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0034722 k( 126) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0034722 k( 127) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0034722 k( 128) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0034722 k( 129) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0034722 k( 130) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0034722 k( 131) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0034722 k( 132) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0034722 k( 133) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0034722 k( 134) = ( 0.3333333 -0.3333333 -0.3750000), wk = 0.0034722 k( 135) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0034722 k( 136) = ( 0.3333333 -0.3333333 -0.1250000), wk = 0.0034722 k( 137) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0034722 k( 138) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0034722 k( 139) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0034722 k( 140) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0034722 k( 141) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0034722 k( 142) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0034722 k( 143) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0034722 k( 144) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0034722 k( 145) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0034722 k( 146) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0034722 k( 147) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0034722 k( 148) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0034722 k( 149) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0034722 k( 150) = ( -0.5000000 0.0000000 -0.3750000), wk = 0.0034722 k( 151) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0034722 k( 152) = ( -0.5000000 0.0000000 -0.1250000), wk = 0.0034722 k( 153) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0034722 k( 154) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0034722 k( 155) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0034722 k( 156) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0034722 k( 157) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0034722 k( 158) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0034722 k( 159) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0034722 k( 160) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0034722 k( 161) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0034722 k( 162) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0034722 k( 163) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0034722 k( 164) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0034722 k( 165) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0034722 k( 166) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0034722 k( 167) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0034722 k( 168) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0034722 k( 169) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 170) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0034722 k( 171) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0034722 k( 172) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0034722 k( 173) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 k( 174) = ( -0.5000000 -0.5000000 -0.3750000), wk = 0.0034722 k( 175) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0034722 k( 176) = ( -0.5000000 -0.5000000 -0.1250000), wk = 0.0034722 k( 177) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0034722 k( 178) = ( -0.5000000 -0.3333333 0.1250000), wk = 0.0034722 k( 179) = ( -0.5000000 -0.3333333 0.2500000), wk = 0.0034722 k( 180) = ( -0.5000000 -0.3333333 0.3750000), wk = 0.0034722 k( 181) = ( -0.5000000 -0.3333333 -0.5000000), wk = 0.0034722 k( 182) = ( -0.5000000 -0.3333333 -0.3750000), wk = 0.0034722 k( 183) = ( -0.5000000 -0.3333333 -0.2500000), wk = 0.0034722 k( 184) = ( -0.5000000 -0.3333333 -0.1250000), wk = 0.0034722 k( 185) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0034722 k( 186) = ( -0.5000000 -0.1666667 0.1250000), wk = 0.0034722 k( 187) = ( -0.5000000 -0.1666667 0.2500000), wk = 0.0034722 k( 188) = ( -0.5000000 -0.1666667 0.3750000), wk = 0.0034722 k( 189) = ( -0.5000000 -0.1666667 -0.5000000), wk = 0.0034722 k( 190) = ( -0.5000000 -0.1666667 -0.3750000), wk = 0.0034722 k( 191) = ( -0.5000000 -0.1666667 -0.2500000), wk = 0.0034722 k( 192) = ( -0.5000000 -0.1666667 -0.1250000), wk = 0.0034722 k( 193) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0034722 k( 194) = ( -0.3333333 0.0000000 0.1250000), wk = 0.0034722 k( 195) = ( -0.3333333 0.0000000 0.2500000), wk = 0.0034722 k( 196) = ( -0.3333333 0.0000000 0.3750000), wk = 0.0034722 k( 197) = ( -0.3333333 0.0000000 -0.5000000), wk = 0.0034722 k( 198) = ( -0.3333333 0.0000000 -0.3750000), wk = 0.0034722 k( 199) = ( -0.3333333 0.0000000 -0.2500000), wk = 0.0034722 k( 200) = ( -0.3333333 0.0000000 -0.1250000), wk = 0.0034722 k( 201) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0034722 k( 202) = ( -0.3333333 0.1666667 0.1250000), wk = 0.0034722 k( 203) = ( -0.3333333 0.1666667 0.2500000), wk = 0.0034722 k( 204) = ( -0.3333333 0.1666667 0.3750000), wk = 0.0034722 k( 205) = ( -0.3333333 0.1666667 -0.5000000), wk = 0.0034722 k( 206) = ( -0.3333333 0.1666667 -0.3750000), wk = 0.0034722 k( 207) = ( -0.3333333 0.1666667 -0.2500000), wk = 0.0034722 k( 208) = ( -0.3333333 0.1666667 -0.1250000), wk = 0.0034722 k( 209) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0034722 k( 210) = ( -0.3333333 0.3333333 0.1250000), wk = 0.0034722 k( 211) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0034722 k( 212) = ( -0.3333333 0.3333333 0.3750000), wk = 0.0034722 k( 213) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0034722 k( 214) = ( -0.3333333 0.3333333 -0.3750000), wk = 0.0034722 k( 215) = ( -0.3333333 0.3333333 -0.2500000), wk = 0.0034722 k( 216) = ( -0.3333333 0.3333333 -0.1250000), wk = 0.0034722 k( 217) = ( -0.3333333 -0.5000000 0.0000000), wk = 0.0034722 k( 218) = ( -0.3333333 -0.5000000 0.1250000), wk = 0.0034722 k( 219) = ( -0.3333333 -0.5000000 0.2500000), wk = 0.0034722 k( 220) = ( -0.3333333 -0.5000000 0.3750000), wk = 0.0034722 k( 221) = ( -0.3333333 -0.5000000 -0.5000000), wk = 0.0034722 k( 222) = ( -0.3333333 -0.5000000 -0.3750000), wk = 0.0034722 k( 223) = ( -0.3333333 -0.5000000 -0.2500000), wk = 0.0034722 k( 224) = ( -0.3333333 -0.5000000 -0.1250000), wk = 0.0034722 k( 225) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0034722 k( 226) = ( -0.3333333 -0.3333333 0.1250000), wk = 0.0034722 k( 227) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0034722 k( 228) = ( -0.3333333 -0.3333333 0.3750000), wk = 0.0034722 k( 229) = ( -0.3333333 -0.3333333 -0.5000000), wk = 0.0034722 k( 230) = ( -0.3333333 -0.3333333 -0.3750000), wk = 0.0034722 k( 231) = ( -0.3333333 -0.3333333 -0.2500000), wk = 0.0034722 k( 232) = ( -0.3333333 -0.3333333 -0.1250000), wk = 0.0034722 k( 233) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0034722 k( 234) = ( -0.3333333 -0.1666667 0.1250000), wk = 0.0034722 k( 235) = ( -0.3333333 -0.1666667 0.2500000), wk = 0.0034722 k( 236) = ( -0.3333333 -0.1666667 0.3750000), wk = 0.0034722 k( 237) = ( -0.3333333 -0.1666667 -0.5000000), wk = 0.0034722 k( 238) = ( -0.3333333 -0.1666667 -0.3750000), wk = 0.0034722 k( 239) = ( -0.3333333 -0.1666667 -0.2500000), wk = 0.0034722 k( 240) = ( -0.3333333 -0.1666667 -0.1250000), wk = 0.0034722 k( 241) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0034722 k( 242) = ( -0.1666667 0.0000000 0.1250000), wk = 0.0034722 k( 243) = ( -0.1666667 0.0000000 0.2500000), wk = 0.0034722 k( 244) = ( -0.1666667 0.0000000 0.3750000), wk = 0.0034722 k( 245) = ( -0.1666667 0.0000000 -0.5000000), wk = 0.0034722 k( 246) = ( -0.1666667 0.0000000 -0.3750000), wk = 0.0034722 k( 247) = ( -0.1666667 0.0000000 -0.2500000), wk = 0.0034722 k( 248) = ( -0.1666667 0.0000000 -0.1250000), wk = 0.0034722 k( 249) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0034722 k( 250) = ( -0.1666667 0.1666667 0.1250000), wk = 0.0034722 k( 251) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0034722 k( 252) = ( -0.1666667 0.1666667 0.3750000), wk = 0.0034722 k( 253) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0034722 k( 254) = ( -0.1666667 0.1666667 -0.3750000), wk = 0.0034722 k( 255) = ( -0.1666667 0.1666667 -0.2500000), wk = 0.0034722 k( 256) = ( -0.1666667 0.1666667 -0.1250000), wk = 0.0034722 k( 257) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0034722 k( 258) = ( -0.1666667 0.3333333 0.1250000), wk = 0.0034722 k( 259) = ( -0.1666667 0.3333333 0.2500000), wk = 0.0034722 k( 260) = ( -0.1666667 0.3333333 0.3750000), wk = 0.0034722 k( 261) = ( -0.1666667 0.3333333 -0.5000000), wk = 0.0034722 k( 262) = ( -0.1666667 0.3333333 -0.3750000), wk = 0.0034722 k( 263) = ( -0.1666667 0.3333333 -0.2500000), wk = 0.0034722 k( 264) = ( -0.1666667 0.3333333 -0.1250000), wk = 0.0034722 k( 265) = ( -0.1666667 -0.5000000 0.0000000), wk = 0.0034722 k( 266) = ( -0.1666667 -0.5000000 0.1250000), wk = 0.0034722 k( 267) = ( -0.1666667 -0.5000000 0.2500000), wk = 0.0034722 k( 268) = ( -0.1666667 -0.5000000 0.3750000), wk = 0.0034722 k( 269) = ( -0.1666667 -0.5000000 -0.5000000), wk = 0.0034722 k( 270) = ( -0.1666667 -0.5000000 -0.3750000), wk = 0.0034722 k( 271) = ( -0.1666667 -0.5000000 -0.2500000), wk = 0.0034722 k( 272) = ( -0.1666667 -0.5000000 -0.1250000), wk = 0.0034722 k( 273) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0034722 k( 274) = ( -0.1666667 -0.3333333 0.1250000), wk = 0.0034722 k( 275) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0034722 k( 276) = ( -0.1666667 -0.3333333 0.3750000), wk = 0.0034722 k( 277) = ( -0.1666667 -0.3333333 -0.5000000), wk = 0.0034722 k( 278) = ( -0.1666667 -0.3333333 -0.3750000), wk = 0.0034722 k( 279) = ( -0.1666667 -0.3333333 -0.2500000), wk = 0.0034722 k( 280) = ( -0.1666667 -0.3333333 -0.1250000), wk = 0.0034722 k( 281) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0034722 k( 282) = ( -0.1666667 -0.1666667 0.1250000), wk = 0.0034722 k( 283) = ( -0.1666667 -0.1666667 0.2500000), wk = 0.0034722 k( 284) = ( -0.1666667 -0.1666667 0.3750000), wk = 0.0034722 k( 285) = ( -0.1666667 -0.1666667 -0.5000000), wk = 0.0034722 k( 286) = ( -0.1666667 -0.1666667 -0.3750000), wk = 0.0034722 k( 287) = ( -0.1666667 -0.1666667 -0.2500000), wk = 0.0034722 k( 288) = ( -0.1666667 -0.1666667 -0.1250000), wk = 0.0034722 Dense grid: 17273 G-vectors FFT dimensions: ( 40, 40, 25) Dynamical RAM for wfc: 0.14 MB Dynamical RAM for wfc (w. buffer): 80.52 MB Dynamical RAM for str. fact: 0.10 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.28 MB Dynamical RAM for qrad: 3.20 MB Dynamical RAM for rho,v,vnew: 0.49 MB Dynamical RAM for rhoin: 0.16 MB Dynamical RAM for rho*nmix: 1.05 MB Dynamical RAM for G-vectors: 0.14 MB Dynamical RAM for h,s,v(r/c): 0.21 MB Dynamical RAM for : 0.04 MB Dynamical RAM for psi: 0.28 MB Dynamical RAM for hpsi: 0.28 MB Dynamical RAM for spsi: 0.28 MB Dynamical RAM for wfcinit/wfcrot: 0.31 MB Dynamical RAM for addusdens: 6.29 MB Dynamical RAM for addusforce: 6.52 MB Dynamical RAM for addusstress: 6.67 MB Estimated static dynamical RAM per process > 85.32 MB Estimated max dynamical RAM per process > 93.05 MB Estimated total dynamical RAM > 744.38 MB %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine aainit (18): mx dimension too small %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...