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

[willy kohn]

Dear Changru:

Thanks a lot for the reply. I have tried this way but found the
information of velocities got lost.

All the best,

Wei

On Tue, May 17, 2011 at 12:15 PM, Changru Ma <crma at sissa.it> wrote:
> 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
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>
> ---
> 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
> ---
>
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