[Wien] Error: 'LOPW plane waves exhausted'
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Aug 3 14:54:43 CEST 2011
You may try the attached SRC_lapw1/lopw.f
It has relaxed orthogonality conditions and a quick test passed your struct file.
Am 26.07.2011 11:49, schrieb pascal boulet:
>
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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 - détecté
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> * Français
>
> * Anglais
> * Français
>
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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