DOSCAR file 6th line!

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sam2014
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DOSCAR file 6th line!

#1 Post by sam2014 » Fri Mar 09, 2018 7:46 am

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.

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Re: DOSCAR file 6th line!

#2 Post by admin » Wed Mar 14, 2018 3:45 pm

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.

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