Iurii , Thanks again. I am trying with determine_num_pert_only = .true. Running pw.x I got the error “Too many atoms. The dimensions of Hubbard_V must be increased” en el archivo.
Browsing in the source files I see that I can solve it increasing the parameter natx in the file /home/software/qe-6.8/Modules/parameters.f90 INTEGER, PARAMETER :: natx = 50 Is that all I need? I have requested that to the cluster admin, as was unable to use the compilers, so I shall wait. >> The atom indexes are relative to the atoms in the unit cell and include the >> neighbor atoms in the eight surrounding unit cells. >Actually, the pw.x code generates a virtual 3x3x3 supercell with your real unit >cell inside of it. So in total there are 27 unit cells. I should have written 26 instead of eight. I was thinking in 2D, Kirk would have beaten me like he did with Khan. 🙂 Best regards Eduardo Dear Eduardo, > The atom indexes are relative to the atoms in the unit cell and include the > neighbor atoms in the eight surrounding unit cells. Actually, the pw.x code generates a virtual 3x3x3 supercell with your real unit cell inside of it. So in total there are 27 unit cells. > For defect calculations, I need to use a supercell with a different shape. > How can I transfer the parameters to the supercell? I think this just needs a > small code to generate the parameter file for the supercell. I can do it if this is not available. Is it? Yes, unfortunately the I and J couple indices will change if you change the shape of the original real cell. The algorithm can be found in PW/src/intersite_V.f90. You can run the HP code by setting determine_num_pert_only = .true. For DFT+U+V, it will only determine the indices of couples without running heavy linear-response calculations. So then you can use this new file with the new indices and add there the U and V values that you previously computed using a smaller cell. Eduardo A. Menéndez Proupin Departamento de Física Aplicada I Universidad de Sevilla Teléfono: +34 9554 20231 https://personal.us.es/emenendez/ https://personal.us.es/emenendez/docencia/
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