[QE-users] PBCs on cpmd

[Paolo Giannozzi]

On Sat, Apr 4, 2020 at 11:19 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> 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 <srpranab at gmail.com>:
>
> > 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: srpranab at gmail.com
> >
> > 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: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200405/1b5f37cd/attachment.html>