[Wien] Error: 'LOPW plane waves exhausted'

Tue Jul 26 11:49:05 CEST 2011

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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

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