Variable $NumDOS in doslplot.pl

Vasp transition state theory tools

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mbaeker
Posts: 2
Joined: Mon Oct 14, 2019 10:24 am

Variable $NumDOS in doslplot.pl

Post by mbaeker » Mon Oct 14, 2019 10:28 am

Dear all,
I'm quite new to these tools and am confused by the gnuplot script created by doslplot.pl:
I have a system with 4 atoms; when I plot a single atom with doslplot.pl d 1,
the gnuplot-file contains a line
"DOS1" u 1:(($10-$11+$12-$13+$14-$15+$16-$17+$18-$19)*5)
I understand (I hope), that there are 5 terms for the 5 d-orbitals with spin up and five with spin down.
However, I do not understand the factor of 5. From the script, this is the variable $NumDOS; but the way this is created seems to count DOS0 as well, so it is always 1 more than the number of atoms.
Is this intentional and if so, why?
Thanks,
Martin

graeme
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Re: Variable $NumDOS in doslplot.pl

Post by graeme » Mon Oct 14, 2019 8:13 pm

The factor of 5 should be equal to the total number of atoms in your system. If I remember correctly, this factor scales the local dos plots so that they can be directly compared to the total DOS, which is not scaled.

mbaeker
Posts: 2
Joined: Mon Oct 14, 2019 10:24 am

Re: Variable $NumDOS in doslplot.pl

Post by mbaeker » Tue Oct 15, 2019 6:08 am

Hi graeme,
That's what I thought, but IIUC, NumDOS counts the number of DOS*-files, incuding DOS0 and is thus 1+ the number of atoms.
In line 80, the number of atoms is set as
$NumPlot = $NumDOS-1
and in my example, I have 4 atoms, but NumDOS is 5.
So could this be a (minor) bug?

graeme
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Posts: 1862
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Re: Variable $NumDOS in doslplot.pl

Post by graeme » Tue Oct 15, 2019 2:50 pm

I think that you are right. We have one more DOS file than the number of atoms because of DOS0 and so $NumDOS is the number of atoms plus 1.

I've updated the doslplot.pl script where the local dos plots are scaled by ($NumDOS-1)

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