[Wien] reply to volume optimization

Da Gao dagao at exchange.uta.edu
Wed Mar 9 22:51:08 CET 2005


-50% to +50% : these are huge changes. Are you sure that your 
calculation ran successfully for these exotic (?) lattice constants? Try 
the case for which the problem occurred as a regular calculation, 
without being part of a volume optimization process. Does it run? I bet 
it will not.
Stefaan

Dear Stefaan,

Thanks for your help. I tried make change from -15% to 15%, it still won't work. the error message is:

cp: cannot stat `*_-15.0.clmsum': No such file or directory
DSTART ENDS

I think the reason for that error is because of 
cp  $i.clmsum *.clmsum 
in the optimize.job file

I runed the TiC example and find such $i.clmsum are produced after optimize job are done. It is a little strange for me here. If we uncomment 

cp  $i.clmsum *.clmsum 

where the program can find these  $i.clmsum files ?

Thanks for your input.

Da




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