[Wien] error during volume optimisation

[Peter Blaha]

 From the filename I see that you did  c/a optimization, not volume 
optimization.

Anyway, a change of 10% is quite large and probably your spheres overlap ??

run:   x nn  to verify my assumption.

Do you really need this large variation ? Rerun   x optimize with a 
smaller range. However, this may help only if you reduced the RMTs 
somewhat at the beginning.



Am 09.01.2025 um 18:35 schrieb Neetu Malik:
> Hi, After initialising calculation i opt volume optimisation and got 
> this error below-
> During Initialisation everything is fine.
> 
> ERROR status in Sr_coa__-10.00
>>   stop error
> 
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> 
> 
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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