[Wien] cannot run opimize

Rong Yu RYu at lbl.gov
Sun Oct 1 07:03:12 CEST 2006


Miao Shu, 
You can try './optimize.job' or modify your environment variable PATH to include the present working directory.
Rong

> Dear Wien2k users
> I got a strange problem in optimizing the structure. I set up the
> optimize.job file. But when I type 'optimize.job' in commandline. 
> It says
> "sh: optimize.job: command not found". So I run it from w2web by 
> clicking"run optimize.job". It works, but lapw2 crashed in the 1st 
> scf with output
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp1': No such file or directory
> ERROR status in mg2si_vol_-15.0
> 
> However, if I just run scf with "run_lapw -p", it runs well. 
> Actually, scf
> converged well without optimization. I just want to optimize the 
> structureto get more accurate results. But above problem always 
> occur. Anyone can
> help to sort out what is the possible cause?
> 
> Thank you very much
> 
> Shu Miao
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


More information about the Wien mailing list