[Pw_forum] Regarding the description of tot_charge

[Kondaiah Samudrala]

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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