[Wien] erro in optimize caculation

白宇 baiyu1982 at ss.buaa.edu.cn
Sat May 20 17:11:03 CEST 2006


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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