[QE-users] Physical constants conversion inconsistency

[Bidault, Xavier]

Hello,

I have the same concern but with time units when performing BOMD simulations with pw.x from QE6.4.1. I have noticed that the time unit is 4.84e-17 s (sharp) instead of 4.8378e-17 s as written in the online documentation. Note that this is only for pw.x, and the conversion factor is correct for CPMD simulations using cp.x. But there is therefore a time discrepancy between BOMD using pw.x and CPMD using cp.x.

Xavier Bidault
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.giannozzi at gmail.com>
Sent: Thursday, January 23, 2020 4:34 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Physical constants conversion inconsistency

On Thu, Jan 23, 2020 at 10:16 AM Giovanni Cantele <giovanni.cantele at spin.cnr.it<mailto:giovanni.cantele at spin.cnr.it>> wrote:

maybe some developer will give you a more precise answer

with no less than 15 significant digit :-)

Seriously: constants are from NIST 2006 so they are not "incorrect". In my opinion there is no point in adding more digits to the results (I would even reduce the number of digits in the total energy: the final ones are noisy anyway)

Paolo
--
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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