[Wien] Error: 'LOPW plane waves exhausted'

pascal boulet pascal.boulet at univ-provence.fr
Sun Aug 7 20:44:38 CEST 2011


Dear Peter,

Thank you very much for your help. With this subroutine it works very well!

Best Regards

Pascal

Le 03/08/2011 14:54, Peter Blaha a écrit :
> 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:
>>
>
> 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
>      * Anglais
>      * Français
>
>      * Anglais
>      * Français
>
> <javascript:void(0);>
>>
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Dr. pascal Boulet, computational chemist
University of Aix-Marseille I
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**********
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