AW: [Wien] erro in optimize caculation

[Gerhard Fecher]

Check for ghostbands, may be youre initial RMTs are too small.
In case you have ghostbands see Peters remarks and the users forum for older posts how to solve that problem.

The ?? may be a problem of youre language settings, I thought it doesn't appear anymore in the latest Version.

Hope it helps.

Ciao
Gerhard 


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von ??
Gesendet: Sa 20.05.2006 17:11
An: Wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] erro in optimize caculation
 
Dear WIEN users:
I have the below problem when I doing the optimize job.Please
help me to find out where the erro lies.

I have done one SCF caculation.And then I do the optimize 
caculation for (-1.5 -1.0 -0.5 0.5 1 1.5) volume change with
constant a:b:c.

optimize job goes well for vol__-1.5,vol__-1.0.But then 
caculation stopped and give the message that the erro happened 
when read the case.clmsum file.

I check the file and find that all the datas are changed to "?".
Why this happen.Because I see the file before doing the optimize
job.It has all effective datas.

Thanks.


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