[Wien] cannot run opimize

Shu Miao shu at caltech.edu
Sun Oct 1 05:24:34 CEST 2006


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 structure
to 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



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