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Dear all, I am trying to set up calculations on a Gamma brass structure. The problem is that W2K (version 11) stops with the error 'LOPW plane waves exhausted' in lapw1. The topic has already been reported on the list (Feb. 2011) but the answers there are not very clear to me. Here is what I am doing. So, I am starting with Copper with a gamma brass structure (group number 217). The structure generated by W2K from a CIF file (4 inequivalent positions) looks correct. The local symmetry of the atomic sites agrees with that given on the Bilbao website. Now comes the generation of the atomic densities. According to the electronic structure of Cu which is: E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S -650.760163 -650.760146 1.00 1.00 1.0000 T 2S -78.505196 -78.461906 1.00 1.00 1.0000 T 2P* -68.813819 -68.782078 1.00 1.00 1.0000 T 2P -67.308434 -67.275562 2.00 2.00 1.0000 T 3S -8.856436 -8.771764 1.00 1.00 0.9999 F 3P* -5.848176 -5.764727 1.00 1.00 0.9996 F 3P -5.655968 -5.573289 2.00 2.00 0.9995 F 3D* -0.747458 -0.672780 2.00 2.00 0.9718 F 3D -0.725704 -0.651398 3.00 2.00 0.9708 F 4S -0.433190 -0.420827 1.00 1.00 0.4335 F I choose the core-valence energy separation to be -10 Ry because the default -6.0 Ry would separate the 3s and the 3p states which does not seem wise to me. I think this is what is done in the example for Zn in the manual. Is it correct to choose -10 Ry? Here is a sample of the file case.in1c obtained automatically using w2web: WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 1 0 -8.56 0.001 STOP 1 1 0.30 0.000 CONT 1 1 -5.36 0.001 STOP 1 2 0.30 0.005 CONT 1 etc. for the other 3 atoms. which I changed to: WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0.000 CONT 0 0 -8.56 0.001 STOP 0 1 0.30 0.000 CONT 0 1 -5.36 0.001 STOP 0 2 0.30 0.005 CONT 1 in order to match the example for TiO2. Whether I change the file or not does not change the final result anyway, I mean the crash! In the mailing-list it is suggested to increase RKmax, which I did up to 9. No change. For information here is the cif file of the structure: data_generated_by_bilbao_crystallographic_server _cell_length_a 8.878 _cell_length_b 8.878 _cell_length_c 8.878 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'I-43m' _symmetry_Int_Tables_number 217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x,y,z' 2 '-x,-y,z' 3 '-x,y,-z' 4 'x,-y,-z' 5 'z,x,y' 6 'z,-x,-y' 7 '-z,-x,y' 8 '-z,x,-y' 9 'y,z,x' 10 '-y,z,-x' 11 'y,-z,-x' 12 '-y,-z,x' 13 'y,x,z' 14 '-y,-x,z' 15 'y,-x,-z' 16 '-y,x,-z' 17 'x,z,y' 18 '-x,z,-y' 19 '-x,-z,y' 20 'x,-z,-y' 21 'z,y,x' 22 'z,-y,-x' 23 '-z,y,-x' 24 '-z,-y,x' 25 'x+1/2,y+1/2,z+1/2' 26 '-x+1/2,-y+1/2,z+1/2' 27 '-x+1/2,y+1/2,-z+1/2' 28 'x+1/2,-y+1/2,-z+1/2' 29 'z+1/2,x+1/2,y+1/2' 30 'z+1/2,-x+1/2,-y+1/2' 31 '-z+1/2,-x+1/2,y+1/2' 32 '-z+1/2,x+1/2,-y+1/2' 33 'y+1/2,z+1/2,x+1/2' 34 '-y+1/2,z+1/2,-x+1/2' 35 'y+1/2,-z+1/2,-x+1/2' 36 '-y+1/2,-z+1/2,x+1/2' 37 'y+1/2,x+1/2,z+1/2' 38 '-y+1/2,-x+1/2,z+1/2' 39 'y+1/2,-x+1/2,-z+1/2' 40 '-y+1/2,x+1/2,-z+1/2' 41 'x+1/2,z+1/2,y+1/2' 42 '-x+1/2,z+1/2,-y+1/2' 43 '-x+1/2,-z+1/2,y+1/2' 44 'x+1/2,-z+1/2,-y+1/2' 45 'z+1/2,y+1/2,x+1/2' 46 'z+1/2,-y+1/2,-x+1/2' 47 '-z+1/2,y+1/2,-x+1/2' 48 '-z+1/2,-y+1/2,x+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu1 Cu ? 8c 0.10890 0.10890 0.10890 Cu2 Cu ? 8c 0.82800 0.82800 0.82800 Cu3 Cu ? 12e 0.35580 0.00000 0.00000 Cu4 Cu ? 24g 0.31280 0.31280 0.03660 I can provide additional information from W2K output files if necessary. Thank you for your help Best regards Pascal * Anglais - d?tect? * Anglais * Fran?ais * Anglais * Fran?ais <javascript:void(0);> -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAk4ujYwACgkQNLjdBN1V75kChQCfc+d/KY5CX3RuFj44LKCZJOA9 sFAAnidVQa6Pih00ee9IJFVyHlTr8fEM =EuJr -----END PGP SIGNATURE-----