Normalization of DOS by NSW parameter

Problems running VASP: crashes, internal errors, "wrong" results.

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
MBaeker
Newbie
Newbie
Posts: 22
Joined: Tue Jan 07, 2014 11:22 am

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.
You do not have the required permissions to view the files attached to this post.

merzuk.kaltak
Administrator
Administrator
Posts: 277
Joined: Mon Sep 24, 2018 9:39 am

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
Newbie
Newbie
Posts: 22
Joined: Tue Jan 07, 2014 11:22 am

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.

Post Reply