Re: [Pw_forum] Projections of quantum number

Dear Giuseppe, Thanks for the reply. I am not quite sure about the projection between the initial guess and wavefunction. What is actually being projected here and what is initial guess, a general one or? Thanks! /Jiantuo On 9 December 2016 at 00:21, Giuseppe Mattioli wrote: > > Dear Jiantuo G

Re: [Pw_forum] Projections of quantum number

Dear Jiantuo Gan Please try to post a more specific question. What do you need to project? Kohn-Sham orbitals on some atom-centered basis set (e.g., Lowdin)? Kohn-Sham orbitals in real space (|psi|^2)? At a given k-point (gamma, ...)? > I am programming for Perovskite materials, which has u

Re: [Pw_forum] virtual crystal approximation

Hi. I am not an expert of VCA, but if you google it as, "virtual crystal approximation quantum espresso" for example, I presume you can find some clues at least. Hope this helps. Federico. Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue

[Pw_forum] virtual crystal approximation

Dear QE experts, Can we use virtual crystal approximation method with Quantum Espresso codes (pw.x)? If yes, How? Thank you in advance Dr. Abdullah Umm Al-Qura University Saudi Arabia This email and any files transmitted with it are confidential and intended