It is a trivial fix, but I'm away from my pc for a couple of weeks. It is fixed in my gitlab fork
https://gitlab.com/paulatz/q-e/-/commit/2c1e1d3d8b5c47639ba1af3842d187d5903115c5 -- Lorenzo Paulatto On Mon, Aug 2, 2021, 17:18 valeria arteaga muñiz <valitze...@hotmail.com> wrote: > Thank you both for your replies. > Okay, I will take that into consideration. Actually I wanted to use the > atomic velocities together with the svr thermostat, do you suggest any > other method since that one doesn't work well with the atomic velocities? > > Best, > Valeria > > Valeria > > ------------------------------ > *From:* users <users-boun...@lists.quantum-espresso.org> on behalf of > Paolo Giannozzi <p.gianno...@gmail.com> > *Sent:* Monday, August 2, 2021 8:47:07 AM > *To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *Subject:* Re: [QE-users] Atomic velocities units > > From a quick look at the code, it seems to me that the documentation is > correct for both pw.x and cp.x. For cp.x, the velocities are given with > the same logic as for the atomic positions (in A, Bohr, units of lattice > parameter, crystal units) divided by time in hartree a.u. (2.4189*10^-17 s) > ; for pw.x, the velocities are always given in Bohr divided by Rydberg a.u. > for time (4.8378*10^-17 s). I am rather puzzled by the cp.x logic, but this > is how it works right now > > Paolo > > On Fri, Jul 30, 2021 at 3:07 PM Lorenzo Paulatto <paul...@gmail.com> > wrote: > > I'm not sure, actually the time conversion I gave you is for pw.x, as cp.x > use Hartree units instead of Rydberg for the energy there is a possible > factor 2 difference (the base to find out this conversion is keep in mind > that [ħ]=J·s=1 in atomic units. > > The input manual says that pw.x velocities are just "atomic units", no > conversion is done in the code as far as I could see. > > Also keep in mind that ATOMIC_VELOCITIES is a seldom used feature, and may > have bugs (i.e. I recently found out that it does not work with svr > thermostat because of a little bug) > > hth > > -- > Lorenzo Paulatto - Paris > On Jul 29 2021, at 8:17 pm, valeria arteaga muñiz <valitze...@hotmail.com> > wrote: > > > Hello Lorenzo, > > Thanks for your reply. This is also for the pw.x code, right? > > > > Best, > > Valeria > > > > *From: *Lorenzo Paulatto > <https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/0?redirect=mailto%3Apaulatz%40gmail.com&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D> > *Sent: *Thursday, July 29, 2021 11:18 AM > *To: *Quantum ESPRESSO users Forum > <https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/1?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D> > *Cc: *users@lists.quantum-espresso.org > <https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/2?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D> > *Subject: *Re: [QE-users] Atomic velocities units > > > It depends on which units you have specified for atomic positions. > Regarding time, > 1 a.u.=4.8378 * 10^-17 s > > > kind regards > > > -- > Lorenzo Paulatto - Paris > On Jul 29 2021, at 5:20 am, valeria arteaga muñiz <valitze...@hotmail.com> > wrote: > > Hello everyone. I am trying to perform a MD run using the pw.x code. I'd > like to use the atomic positions and also velocities from another run in > Angstroms and Å/picoseconds to the QE input, but I am not sure about the > units I need to use. In the documentation, there says it should be atomic > units, and when I read the co.c documentation it was the same, but in the > description they mentioned we needed to use the units as they're in the > atomic positions card and time in a.u. does anyone have an idea of what > convertion should I use? > Thanks for your time > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > [image: Sent from Mailspring] > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@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 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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