[Wien] negative position in rstruc. Please report .

[pieper]

In my experience this can happen because of rounding issues with sgroup 
(my guess is in the output format). The structure file generated by 
sgroup (which you seem to have correctly accepted) may have atoms in 
slightly off positions, very close to the symmetric positions they 
should occupy. This may confuse the next program in initialization, 
namely symmetry.

Last time I stumbled into this error message I either
-let supercell generate a shifted unit cell with the origin at a 
different atom. However, there were cases where I was unable to find a 
shift producing a viable unit cell.
- or located rounding errors in the positions generated by sgroup. After 
the sgroup step, open the struct file in w2web's structeditor and look 
for symmetry related coordinates like, for example, 0.49999999999. Set 
them to 0.5 (at a glance, in your struct put 0.333333333333 instead 0f 
0.33333334 etc.).

I hope one of the two works in your case as well



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 20.10.2017 10:25, schrieb mohamed mahdi:
> i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
> supercell and accepting the structer from wien2k : when running int
> again I got this error
> the .struct
> 
> ERROR: negative position in rstruc. Please report .
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