thanks for help, just another quick question:
from a test I’m doing, it seems (but I could be wrong, I’ll make more careful
checks in the next days) that eamp and esm_efield
have opposite sign, that is to get the results with eamp>0 I should use
esm_efield<0 and viceversa. Does it make sense or I’m getting
unreasonable results for some reason?
Thanks again,
Giovanni
> On 4 Dec 2019, at 16:31, Paolo Giannozzi <[email protected]> wrote:
>
> I am quite confident that what is written in the documentation is correct,
> but I have no evidence to support (or disprove) this
>
> Paolo
>
> On Wed, Dec 4, 2019 at 11:48 AM Giovanni Cantele
> <[email protected] <mailto:[email protected]>> wrote:
> Dear all,
>
> I would like just to have confirmation about the units used by QE for
> electric field within two different approaches:
>
> 1) sawtooth potential
> from the documentation I see Amplitude of the electric field, in
> ***Hartree*** a.u.;
> 1 a.u. = 51.4220632*10^10 V/m
>
> That means that 1 V / A = 1 / 51.4220632 = 0.019447 => eamp = 0.019447 in
> this example
>
>
> 2) ESM method with esm_bc = ‘bc2’
> from the documentation I read "magnitude of the electric field [Ry/a.u.] to
> be applied
> between semi-infinite ESM electrodes.”
>
> That means that 1 V / A = 2 / 51.4220632 = 0.038894
>
>
> So, if I want to test both methods, I should use in the former case a value
> of eamp, in the latter twice this value.
> Is it right?
>
> Thanks for support,
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
>
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
>
> e-mail: [email protected] <mailto:[email protected]>
> [email protected] <mailto:[email protected]>
> Phone: +39 081 676910
> Skype contact: giocan74
> Web page: https://sites.google.com/view/giovanni-cantele
> <https://sites.google.com/view/giovanni-cantele>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> <http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
> <mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
> <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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list [email protected]
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected]
[email protected]
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
