[Pw_forum] Documentation on atomic velocities

[Ilya Ryabinkin]

Dear Luis:
Indeed, there is an undocumented option: pw.x reads the card
ATOMIC_VELOCITIES once the option

&IONS
   ion_velocities = 'from_input',
/

is provided.

They are given in Ry/bohr, no other units are accepted.

--
Ilya


On Tue, Mar 21, 2017 at 6:53 PM, luisen <luisen at metodos.fam.cie.uva.es> wrote:
>
> 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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>>
>
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-- 
*******************************************************
                    Ilya Ryabinkin
                 Postdoctoral Scholar
          Physical and Environmental Sciences
           University of Toronto Scarborough
  http://www.utsc.utoronto.ca/~aizmaylov/Members.html
*******************************************************