[Pw_forum] DFT+U: input for resp_mat.f90

Masoud Aryanpour wrote: > Dear PW forum, > > I am following the presentations and exercises of Summer School in Santa > Barbara for the calculation of parameter U. > For the NiO example, all the calculations for the linear response of the > system were finished normally. > > Next step:

[Pw_forum] DFT+U: input for resp_mat.f90

dear Masoud, let me just add a brief explanation of the input below. > >> Thanks in advance, >> Masoud Aryanpour >> >> Department of Geosciences >> Penn State University >> >> >> === resp_mat.in >> _mat >>ntyp = 2 # of atomic types of which you are

[Pw_forum] DFT+U: input for resp_mat.f90

Dear PW forum, I am following the presentations and exercises of Summer School in Santa Barbara for the calculation of parameter U. For the NiO example, all the calculations for the linear response of the system were finished normally. Next step: ./grepalfa_nio_r16 extracts and stores