PROCAR precision

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PROCAR precision

#1 Post by paulfons » Fri Mar 17, 2017 10:04 am

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?

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Re: PROCAR precision

#2 Post by mwistey » Tue Dec 05, 2017 7:55 am

If you're still interested in having a higher precision PROCAR, I can send you my patchfile for sphpro.F in VASP 5.4.4. It looks like the format of PROCAR has changed recently (5.4.4?) when LORBIT=12 is used.

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Re: PROCAR precision

#3 Post by admin » Fri Aug 31, 2018 10:47 am

yes, please simply increase the number of written digits in the FORMATs of the write statement(s) on sphpro.F:
the relevant lines are
3204 FORMAT(I5,17(1X,F6.3))
(for the atom-decomposed quantities) and
3205 FORMAT('tot ',17(1X,F6.3)/)
(for the total, summed up quantities)

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