[Pw_forum] How to restart md calculation using pw.x

[Changru Ma]

Dear Will,

You can just simply set

    restart_mode = 'restart',

in CONTROL namelist. With the same "prefix" and "outdir", atomic positions are read from directory $outdir/$prefix.save, which is the last configuration in the previous calculation.

Best wishes,
Changru

On 17 May, 2011, at 18:05, willy kohn wrote:

> Dear Pwscf Users:
> 
> I'm trying to use the "md" option in the pw.x to do some
> Born-Oppenheimer molecular dynamics calculation, but found that there
> is no way to restart the md calculation from the last configuration
> (including both positions and velocities) of atoms in a properly
> finished running. I'm wondering if there is a simple solution for
> that.
> 
> Best,
> 
> Will
> 
> student of Gatech
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---