UT theoretical chemistry code forum

Dear Graeme Henkelman,

Thank you very much for your response. I will then settle by referring to your implementation in the text, and give a reference to the homepage for further information.

Regarding your questions:

I have compared two approaches:
i) A DOS analysis based on the Bader volumes ...

Dear Wenjie Tang and Graeme Henkelman,

I plan on including a density-of-states analysis based on the Bader volumes in one of my upcoming papers. Therefore, I wonder if there is any more references you would like me to include for the projection scheme in addition to the three references for the ...

Dear Wenjie,

I was just wondering if you possibly have had time to look into the above issue yet. The files at the homepage are still identical to the ones I did use for the above investigations, so the differences still persists.

Yours sincerely,
/Dan Fors

Dear Wenjie,

Thank you very much for your reply. The updated code indeed fixes the LORBIT = 12 issue (I have been using my own scripts the entire time) and I get identical results when I sum up the m-projections for each l-component as I get for LORBIT = 10. So that part seems to be working fine ...

Dear andyfan,

To clarify my above post I have (still) three questions:

1. Does the algorithm require NPAR = 1 for a parallel run due to the memory distribution?
2. Are the m-projections available?
3. Will the current projection scheme account for all electrons if the atom-projections are summed ...

Dear Wenjie,

I want to give an update to the above problem:

I abandoned my current system for now and instead tried the example given on the homepage. In that way I had results to compare with. I also compiled VASP 4.6.34 with the bdrpro.F, in addition to Vasp5.2.2.

For Vasp4.6.34 I get the ...

If you replace the the download link http://theory.cm.utexas.edu/vtsttools/d ... ete.tar.gz with http://theory.cm.utexas.edu/vtsttools/d ... ete.tar.gz , you will find the files.

Best regards,
/Dan

Dear Wenjie,

Thank you for your replies. I was concerned that there would be a size or a tar-achive issue. I have now sent you a download link to the files. Hope it works properly otherwise please let me know.

Best regards,
/Dan

Dear Wenjie Tang and Graeme Henkelman,

I tried to use the new available code for the DOS projection in the Bader volumes, but I'm puzzeled about the results. I am looking at a bulk Fe system with 4 atoms where all atoms are in the same enviroment. However, when I examine the lm-projection on each ...

Update:

If I remove the line with the atomic symbols in the BDRCAR, the issue goes away and the DOS projection in the Bader volumes is completed. I do however obtain some very strange DOS results where the number of states are completely different for atoms in the same enviroment, but I will look ...

Dear Sir,

Thank you very much for your answer. I found that you have updated the files and procedure so I tried once again. However, I encountered an obstacle in the use of the perl-script mkbdrpro.pl, because when I use it I get an error

Can't locate Vasp.pm in @INC (@INC contains: *list of ...

Dear Sir,

I'm trying to compile VASP with bdrpro.F added, but I have encountered a problem:

During the linking I end up with an error message:

bdrpro.o: In function `mbdrpro_mp_bdrpro_':
bdrpro.f90:(.text+0x142f): undefined reference to `setwav__'

I searched for the "CALL SETWAV" in all *.F ...

Dear Sir,

Thank you for your quick and detailed reply. It was really helpful and cleared all my question marks. I for now know how to proceed. I will also take your advice and loosen my accuracy parameters (ediff, prec, encut) and (pre)converge the band with these less computational demanding ...

Dear Sir,

I am currently starting up to use the CI-NEB method for the first time, where I'm looking at vacancy diffusion around substitutional defects in bcc Fe. I looked through previous threads in the forum and found that the guidelines to start with 3-5 images for simple reaction paths. So I ...

Dear all,

I'm in the progress to perform CI-NEB calculations where the initial and final state have rather different shape and volumes, if they are relaxed using ISIF = 3. So in connection to the above discussion I am wondering that if the cell geometry change abruptly along the band using ISIF = 3 ...