Normalization of DOS by NSW parameter

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MBaeker
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Normalization of DOS by NSW parameter

#1 Post by MBaeker » Fri Feb 26, 2021 12:53 pm

I just found that the total DOS in the DOSCAR seems to be divided by the parameter NSW.

I ran two simulations, one with NSW=4, one with NSW=0; the DOS of one was exactly 1/4th of the DOS of the other. I also tried with NSW=20; there the change was indeed by a factor of 20.

I know that runs with NSW>1 are problematic for calculating the DOS, but I still find this surprising.
Is this intended behaviour?

VASP version is 5.4.4

I attach the input files and the beginning of the DOSCAR (whole file is too large), one set for NSW=4, one for NSW=0.
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merzuk.kaltak
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Re: Normalization of DOS by NSW parameter

#2 Post by merzuk.kaltak » Mon Mar 01, 2021 9:42 am

Dear MBaeker,

it is pointed out at the botton of DOSCAR wiki entry, that the DOS for any relaxation (NSW>0) is useless.

MBaeker
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Re: Normalization of DOS by NSW parameter

#3 Post by MBaeker » Mon Mar 01, 2021 9:48 am

I know. Still, normalizing it by NSW seems weird.

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