[Wien] ERROR: negative position in rstruc. Please report

[Vargheese, Deenamma]

Hi All:

 

When I run the xsymmtery on PdCoO2 I get the following error.  

 

ERROR: negative position in rstruc. Please report 
 
 
Here I have used a cif file as the input. When I search the wine2k
mailing list I see two 
suggestions to resolve the issue. One is to 
 
 
replace in SRC_symmetry/rstruct.f   the following line with:
 
        if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc.
Please report '
 by
        if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in
rstruc. Please report

 

 

In another post a replacement file for rstruct.f was provided by Prof.
Blaha.   

 

Could you please advise me which option to choose?  Also after replacing
the file/line I only have to remake the symmetry executable, is that
right?

 

Thanks a lot

Deena

 

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