This is tricky, particularly as something in your email triggered gmail's spam filter.
More information than you want to know. A change was made in Wien2k 11 was made to improve the orthogonality of the orbitals, to get rid of what I call "ghost forces" that showed up with MSR1a. These are sudden, anomalously large valence forces that occurred. When this change was made Peter was concerned that this might lead to a "LOPW plane wave exhausted" problem that you are seeing for very high symmetry structures. Probably you can solve this by just increasing RKMAX to 8 or 9 from the default of 7. This increases the number of plane waves so should cure the problem. On Tue, Jul 26, 2011 at 4:49 AM, pascal boulet <pascal.boulet at univ-provence.fr> wrote: > > -----BEGIN PGP SIGNED MESSAGE----- > > > 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----- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
