[Pw_forum] Regarding the description of tot_charge

[Paolo Giannozzi]

tot_charge in QE is the total charge of the cell; tot_charge=+1 means "one
positive charge", not
"one electron more". See e.g. test_suite/pw_cluster/cluster2.in: NH4 with
tot_charge=+1 = NH4+ ion (8 electrons: the number of electrons is reprinted
on output)

Paolo

On Thu, Mar 30, 2017 at 9:06 AM, Kondaiah Samudrala <konda.physics at gmail.com
> wrote:

> Dear all,
>
> I am bit confused with the "tot_charge" option between the documentation
> and recent publication on MoS2 (doi:*10.1103/PhysRevB.94.024501*) . To my
> understanding from input description and output of pwscf, I observed that
> the tot_charge = +x leads to hole dope (electron missing from number of
> electrons) and -x describes the electron dope (electron added to number of
> electrons). To contrary this, recent publications reported as vice versa
> (please find the work @ doi:*10.1103/PhysRevB.94.024501*).
>
> This made me confuse and looking for exact meaning of tot_charge!!! I am
> also keen to know the necessary of  supercell for this calculations.
>
> Looking forward to hear a positive reply. Thanks in advance
>
> with regards
> S. Appalakondaiah
> Postdoctoral scholar
> SAINT, Sungkyunkwan University
> South Korea
>
>
>
>
>
>
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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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