Calculated structure electron density (PAW)

I using PAW to calculate the response of diamond cell under electric field. According to the description of PRTDEN=3, I have constructed “core_density_atom_type1.dat” and “value_density_atom_type1.dat” Use the ATOMPAW . But the calculation stops when an error is reported. Dear friends, I hope you can tell me how to build core density and valence electron density files? For uploading, the suffix is changed to “in”.

Best wishes (32.1 KB) (32.1 KB)

Dear user,

could you tell us what is the reported error together with the input files please?

Joao Abreu