Dear PWSCF users, I am trying to understand the difference between hard and smooth grid, in particular I would like to reconstruct the real space density that you obtain in output from pp.x starting from the real space wave functions that I have obtained from wfck2r.x
It seems to me that you cannot do this straightforwardly by simply computing sum_ibnd sum_k W_k |\psi_ibnd,k(r)|^2 I understand that the reason is that the wave function cut-off is much smaller than ecutrho that by default is 4 times bigger. Could somebody explain to me, first, if this computation is possible by using the data in wfck2r and secondly how can I do this (or even which routine should I look at) ? I really appreciate any help. Many thanks in advance. Jacopo Simoni Los Alamos National Laboratory, Theoretical Division
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