[QE-users] electric field units

[Giovanni Cantele]

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 <p.giannozzi at gmail.com> 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 <giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>> 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: giovanni.cantele at spin.cnr.it <mailto:giovanni.cantele at spin.cnr.it>
>             gcantele at gmail.com <mailto:gcantele at gmail.com>
> Phone: +39 081 676910
> Skype contact: giocan74
> Web page: https://sites.google.com/view/giovanni-cantele <https://sites.google.com/view/giovanni-cantele>
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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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-- 

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: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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