UT theoretical chemistry code forum

Dear Graeme,

Thanks for your kind help.

Its working perfectly fine now.

Regards
Vanaraj

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

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

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

Thanks Graeme,

It's working now.

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 ...