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
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