[Pw_forum] Is it necessary to clear outdir / wfcdir before calculation?

[GAO Zhe]

At least, there are three methods to avoid the effect of last calculation.
restart_mode = 'from_scratch'
or
change prefix
or
rm -rf $TempDIR/*


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-09-08 13:41:38,WF <windbellklbh at gmail.com> wrote:


Hello everyone,

         Recently I make a small bash script to run a lot of small pw.x calculation one by one.

         But all of them use same outdir and wfcdir. They are temporary directories and I don’t need them ( I only need scf energy, so stdout is enough ). Is it necessary to delete them before starting a new calculation ? Because I have done a lot of calculation, I would like to verify whether this will affect the results to determine whether I should modify the script to restart my calculation again, or just use these result.

 

Best regards,

Wu F

-----------------------------------------------------------

F, Wu

College of Chemistry and Molecular Engineering

Peking University

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