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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
