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 <[email protected]> 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 <[email protected]> >> Date: 21/03/2017 20:42 (GMT+08:00) >> To: [email protected] >> 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 >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************* Ilya Ryabinkin Postdoctoral Scholar Physical and Environmental Sciences University of Toronto Scarborough http://www.utsc.utoronto.ca/~aizmaylov/Members.html ******************************************************* _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
