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.cant...@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.cant...@spin.cnr.it <giovanni.cant...@spin.cnr.it> > gcant...@gmail.com > 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 users@lists.quantum-espresso.org > 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
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