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
_______________________________________________ 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
