I can't find s,p,d-orbital data in partial DOS files.

[hiro iwahori]

Hello. Elk users.

I am an Elk beginner. And I am using Elk with Cygwin64 built on Windows 7.
Currently I am doing scf calculation and DOS calculation of BaTiO3 (Cubic).
However, I can not find s, p, d-orbit data in a file of Partial DOS
(eg PDOS_S01_A0001.OUT, etc.). Please refer to link：files
Please tell me how to improve Elk.in.

Best regards.
Hiro Iwahori

[mfechner]

Dear Hiro,

the partial dos is organized within the files as blocks
means

E pdos(l=0,m=0)

E pdos(l=1,m-1)

...

and so forth. If you open the files with xmgrace (as suggested) the format will be reconized and accordingly presented. Since you are using windows you may want to ceck QTGRACE or another windows portation. Otherwise there is still a script of Markus Meinert, which converts the block format to columns. Final note, you may want to check the flag

dosmsum

in the manuel, since by default the partial dos is decomposed in l and m. Hence to get total p you have to sum all entries from (l=1 m=-1) to (l=1 m=1).

best regards
Michael

[hiro iwahori]

Dear, Michael.

Thank you for reply.
I get QTGRACE(on Windows 7), and I roaded the file(PDOS_S01_A0001.OUT) to GTGRACE. But GTGRACE didn't plot anything.

The file(PDOS_S01_A0001.OUT) is 2 colums only. Is the first colum energy? What's the next colum?
I could not find "data block" which you say in file(PDOS_S01_A0001.OUT). Please refer to link：p-data
Excuse me.Could you show me some examples?

Best regards.
Hiro Iwahori

[Lars Nordström]

Dear Hiro,

Your file has 815 lines, corresponding to 16 blocks with 500 lines with energy running from -.5 Ha to .5 Ha in each block. These blocks correspond to the s,p,d,f states resolved in their magnetic quantum number, in order (l,m)=(0,0),(1,-1),(1,0),...,(3,3). You just have to find a plotting program that can plot these partial DOS. You probably want to change the default energy window too.

Best /Lars

[hiro iwahori]

Dear Lars,

Thank you for kindness reply.
I understood by your explain for format of partial-DOS data files :-)
I missed the empty line at 500 line intervals you pointed out.　Therefor I noticed that this empty line is a break of (l, m).
I intend to plot the graph corresponding to this format with QTGRACE, MS-Excel etc.

I am grateful for your precise advice.
Thank you.

Best regards.
Hiro Iwahori