Vasp transition state theory tools

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[quote="graeme"]Again, thanks for the testing. I've updated the script and it seems to work for the integration of all atoms.

When you specify an atoms such as "a 2" it will analyze just that atom.

Finally, the most important issue for comparing/analyzing d-band levels is to keep a consistent energy range. The fact that it changes with the integration width is less important.[/quote]

Many many thanks for the update. I will test it again asap. But in the meaning time I would assume that we write the an atom range as 1-3, or, 1-9, etc..

For instance, we we want to calculate the d-band center for the 9 atoms in the above example, we may simply type

\$ dosanalyze.pl e=-12.2,2.2 a 1-9

Is this correct?
graeme
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yes, that's right.
flyhigh
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Joined: Wed May 25, 2016 5:43 am

To graeme,

For the pradeep's question below, is "\$ dosanalyze.pl e=-12.2,2.2 a 1-9" right?

I am not sure, but I think "\$ dosanalyze.pl e=-12.2,2.2 d 1-9" or " or "\$ dosanalyze.pl e=-12.2,2.2 1-9" is right.

Am I right?
solankivanaraj
Posts: 6
Joined: Mon Jun 13, 2016 12:00 pm

Can you please help me in editing the line " "usage: dosanalyze.pl [w=number widths at quarter-height to include] [e=emin,emax] <s,p,d,a (all)> <atom num(s)>\n";" in dosanalyze.pl programme for width=2.5, energy windoe from -25.0 to 20.0 and d projected states of 11th atom.

regards
Vanaraj

[quote="flyhigh"]To graeme,

For the pradeep's question below, is "\$ dosanalyze.pl e=-12.2,2.2 a 1-9" right?

I am not sure, but I think "\$ dosanalyze.pl e=-12.2,2.2 d 1-9" or " or "\$ dosanalyze.pl e=-12.2,2.2 1-9" is right.

Am I right?[/quote]
graeme
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Joined: Tue Apr 26, 2005 4:25 am
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you should not need to edit the script. Instead, try running:

dosanalyze.pl e=-25,20 d 11

you can't specify both a width and an explicit energy window. To specify a width instead, use:

dosanalyze.pl w=2.5 d 11
solankivanaraj
Posts: 6
Joined: Mon Jun 13, 2016 12:00 pm

Thanks Graeme,

It's working now.
solankivanaraj
Posts: 6
Joined: Mon Jun 13, 2016 12:00 pm

Dear Greame,

When I run the script with dosanalyze.pl e=-25,20 d 11 it is giving following results,

Integrate from -25eV to 20eV.
Total DOS is zero.

So, Can you please send me the updated dosanalyze.pl script which can work with LORBIT=11 flag also.

Thanks,

Regards
Vanaraj
graeme
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If you post your DOSCAR file, I'll see what's going wrong.
solankivanaraj
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Joined: Mon Jun 13, 2016 12:00 pm

Hi Grame,

I have attached the DOSCAR file. Please let me know if any further information is required.

I have just changed the name of the attached file from DOSCAR to DOSCAR.txt but it is original file.

Regards
Vanaraj
Attachments
DOSCAR.txt
graeme
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solankivanaraj
Posts: 6
Joined: Mon Jun 13, 2016 12:00 pm

I have uploaded new doscar and corresponding OUTCAR files for LORBIT=11.

Please try to get the d-band centre for 12th atom.

Regards
Vanaraj
Attachments
OUTCAR.txt
DOSCAR.txt
graeme
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Try running our split_dos.py python script instead of the split_dos shell script. Something is going wrong with the shell script that I'll sort out today.
graeme
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
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I found that we didn't implement the dosanalyze routine for the case you calculated (s,p,d decomposed but not spin polarized). I've implemented it now in the dosanalyze.pl script, which is both attached an updated in svn.

With this update I get:

> dosanalyze.pl e=-25,20 d 11
Integrate from -25eV to 20eV.
Total States: 641.559816679999
Average Energy (band center): -2.48386968006697
Standard Deviation: 2.41855717110559

Attachments
dosanalyze.pl.txt
solankivanaraj
Posts: 6
Joined: Mon Jun 13, 2016 12:00 pm