[Pw_forum] Documentation on atomic velocities

[luisen]

Sorry for not being precise enough. I am using the MD calculation in pw.x

Luis E. Gonzalez
Univ. de Valladolid
Spain.

On Tue, 21 Mar 2017, LEUNG Clarence wrote:

> Dear Luis, 
> Do you use the cpmd of cp.x or the md in pw.x?
> 
> Thanks.
> 
> Clarence
> City university of Hong Kong
> 
> 
> -------- Original message --------
> From: luisen <luisen at metodos.fam.cie.uva.es>
> Date: 21/03/2017 20:42 (GMT+08:00)
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Documentation on atomic velocities
> 
> 
> Dear developers,
> 
> I am interested in using atomic velocities generated in previous MD runs
> in order to continue the MD calculation after a finished job (finished
> either gracefully or abruptly).
> I made a small program to compute the velocities from the positions and
> modified slightly the code in order to read the velocities from a file
> upon initialization if this file was present. It is however an ad-hoc
> solution.
> 
> I have seen in the last distribution (6.1) that there is the possibility
> of using a section in the input file named ATOMIC_VELOCITIES.
> 
> My question is if there is any documentation for its use, and if there
> is any flag so as to output the velocities (in addition to positions) to
> the output file, for later use as input in a subsequent run.
> 
> Yours,
> 
>          Luis Enrique Gonzalez
>          Universidad de Valladolid
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