[QE-users] does the tot_charge tag in pw.x applied during scf calculation carry over to ph.x during phonon calculation?

alpin novianus alpinnovianus at yahoo.com
Tue Dec 5 14:46:57 CET 2023


Dear QE experts,
I have a question regarding the tot_charge tag available in pw.x (but not in the lists of input tags for pw.x)
Suppose i use this tag to remove 0.5 electrons from my cell during the scf calculation with pw.x (simulating a 0.5 hole doping)and then I want to run a phonon calculation with ph.x.
Will the phonon calculation be performed as I suppose it to do, i.e, with 0.5 electrons removed?
or will it neglect it completely and compute the cell with all of its electrons originally?
In other words, I want to ask whether it is possible to compute the corresponding phonons in ph.x in a simulated electron/hole-doped cells using the tot_charge tag in pw.x
Thank you,Best regards,Alpin N. TatanThe University of Tokyo
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