Question on PROCAR Precision
Posted: Sat Mar 18, 2017 3:13 am
I posted a similar post in the Bug Reports forum and am reposting here as I now feel my choice of forum was inappropriate.
I am calculating surface states of rather large slabs (several hundred atoms) and am calculating the contributions (spherical harmonic projections) of individual atoms on the surface bands. To do this I parsed the PROCAR file and used pymatgen and matplotlib to generate the graphics. While this worked quite well for smaller systems, for larger systems, the projection of any one atom is rather small and the three digits of precision offered in the PROCAR file seems inadequate. My question is this. Is it meaningful to modify the source to include more digits of precision? If it is meaningful, I suspect I have to modify some output lines in "sphpro.f90", but it is not clear to me which lines are relevant immediately as am not familiar with the variable naming schemes. Would someone be kind enough to mention which output lines should be modified? Thanks for any insight that you can offer.
I am calculating surface states of rather large slabs (several hundred atoms) and am calculating the contributions (spherical harmonic projections) of individual atoms on the surface bands. To do this I parsed the PROCAR file and used pymatgen and matplotlib to generate the graphics. While this worked quite well for smaller systems, for larger systems, the projection of any one atom is rather small and the three digits of precision offered in the PROCAR file seems inadequate. My question is this. Is it meaningful to modify the source to include more digits of precision? If it is meaningful, I suspect I have to modify some output lines in "sphpro.f90", but it is not clear to me which lines are relevant immediately as am not familiar with the variable naming schemes. Would someone be kind enough to mention which output lines should be modified? Thanks for any insight that you can offer.