[Wien] crashing during the optimizing structure

[Torsten Andersen]

Depends on what kind of "crash". Usually, it would crash for the low end 
of the volume range when RMT's overlap. In that case you need to 
decrease RMT of the atoms before you can continue.

Best regards,
Torsten.

Yushan Wang wrote:

>Dear Users,
>
>while I am optimizing the structure, for example, calculating the energy
>versus the volume, here the volume with five value 1, 2, 3,4,5, and  if
>the calculation crashes while SCF is runing at volume equal to 2, how can
>I do if I want the calculation to go on from where it stops.
>
>yushan
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>  
>

-- 
Dr. Torsten Andersen
Department of Physics, Condensed Matter Theory Group, Uppsala University
UU-WWW: http://www.fysik4.fysik.uu.se/    TA-WWW: http://deep.at/myspace
New: Summer School 2003: http://www.fysik4.fysik.uu.se/~thor/school.html