On Sat, Apr 4, 2020 at 11:19 PM Giuseppe Mattioli < [email protected]> wrote:
> There used to be a little tool, namely cppp.x, that, among other useful > things, enforced such refolding, but I'm not sure that it works properly > in the latest version of QE (am I wrong...?). > it should work again in v. 6.5 and in all versions later than end of August 2019 Paolo Giuseppe > > Quoting Pranab Sarker <[email protected]>: > > > Dear all, > > > > I am new to QE. I am trying to simulate a bulk liquid using cp.x. > Although > > PBCs are default in QE, I see some atoms in the *.pos file are diffusing > > away from the original simulation box. Are PBCs not imposed on particle > > coordinates in all three directions in the cpmd calculation? > > > > Thanks in advance for your help. > > > > Best regards, > > Pranab > > > > > > > > Sincerely, > > > > > > Pranab Sarker, Ph.D. > > > > Postdoctoral Research Associate > > > > Department of Chemistry > > Winston-Salem State University > > > > Winston-Salem, NC 27110 > > > > Email: [email protected] > > > > Phone: 336-750-2165 > > Cell: 682-225-1849 > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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