UT theoretical chemistry code forum

[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?

yes, that's right.

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?

Dear Pradeep and Graeme,

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.

Thanks in advance.

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]

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

Thanks Graeme,

It's working now.

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

If you post your DOSCAR file, I'll see what's going wrong.

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

very good, thanks. Actually, please post your OUTCAR as well.

Please ignore previous DOSCAR.

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

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


Thanks for your help!!!!

Regards
Vanaraj

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.

First, please ignore my previous post about the split_dos.py script.

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

Thanks for letting me know about this problem!

Dear Graeme,

Thanks for your kind help.

Its working perfectly fine now.

Regards
Vanaraj