[QE-users] Physical constants conversion inconsistency

[Paolo Giannozzi]

Thank you for reporting this. Variable-cell MD, isn't it? there is a
hardwired constant that nobody ever noticed, since many years presumably.
It affects only the printout, though: times in a.u. are correct. Will be
fixed

Paolo


On Thu, Jan 23, 2020 at 10:36 PM Bidault, Xavier <xavbdlt at uic.edu> wrote:

> 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> 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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-- 
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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