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DOSCAR file 6th line!

Posted: Fri Mar 09, 2018 7:46 am
by sam2014
In DOS calculations, 6th line of DOSCAR file reflects upper and lower bounds of energy, mesh size, Fermi enrgy and ...
In cases which mesh size is a five digit number, it is outputted just after energy's lower bound, seemingly one number.

Re: DOSCAR file 6th line!

Posted: Wed Mar 14, 2018 3:45 pm
by admin
the last item written in the 6th line is simply '1.0000' (hard-coded)
as the format for writing the mesh size is I5, there is no blank between the lower
bound of the energy and the mesh size, you are correct. If you want to change this,
please modify the format in the write statement
WRITE(16,'(2F16.8,I5,2F16.8)') KPOINTS%EMAX,KPOINTS%EMIN,NEDOS,EFERMI,1.0
in main.F and recompile vasp.