Search found 32 matches

by Wenjie
Thu Mar 31, 2011 4:42 pm
Forum: Bader
Topic: DOS projected onto Bader volumes
Replies: 3
Views: 17098

Re: DOS projected onto Bader volumes

Hi Sigga, You are correct. It is the way to do the DOS projection in Bader volumes. In the step(1), I recommend to use PREC = normal or even high precision, because this can generate more accurate result. Also, for your question in step(3), the order doesn't matters. You can type: "bader -p ato...
by Wenjie
Mon Nov 08, 2010 3:46 pm
Forum: Bader
Topic: bader -vac problems with VASP
Replies: 2
Views: 14403

Re: bader -vac problems with VASP

I think it is not the problem with Bader but with our DOS projection code, which is still under development and may get stuck with large system calculation. I also noticed one problem of your calculation. We suggested NGX(Y,Z)F = 2*NGX(Y,Z) in the DOS calculation. But in your case, NGX(Y,Z)F is much...
by Wenjie
Mon Aug 30, 2010 2:58 am
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

I haven't figured out this issue yet. I may need more time to look into it.
Thanks for your patient.

Wenjie
by Wenjie
Tue Jul 27, 2010 7:21 pm
Forum: Bader
Topic: problems with the inclusion of adsorbates
Replies: 4
Views: 15270

Re: problems with the inclusion of adsorbates

From the OUTCAR, it seems the projection had finished. After that, the code died.
I may still need to see other files of the calculation, including the INCAR, KPOINT, POSCAR, POTCAR and BDRCAR.
Please put them in a web sever that I can download from (don't send them in email).

Wenjie
by Wenjie
Fri Jun 04, 2010 2:12 am
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

Theoretically the sum should be exactly the same as the total. However, there's always a very difference. I may still need some tests to figure out where the difference comes from. I'll let you know when I have the tests done.
by Wenjie
Thu Jun 03, 2010 1:00 am
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

andyfan, Because the volumes in the vacuum are assigned to the surface atoms, the high energy states will have large contribution, which makes the DOS weird. When calculating surface atoms, we recommend the Bader code with version 0.27 to get rid of the vacuum volumes. This code should be released s...
by Wenjie
Thu Jun 03, 2010 12:08 am
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

Dear Dan, I've figured out the problem for your calculation. I've updated the dos webpage: http://theory.cm.utexas.edu/vtsttools/dos/ If you modify your main.F according to the webpage and recomplie, the code should work. Please make sure you set NPAR=1, which is very important. This time you should...
by Wenjie
Fri May 28, 2010 8:00 pm
Forum: Bader
Topic: dosrun_complete.tar.gz
Replies: 3
Views: 11264

Re: dosrun_complete.tar.gz

Here is an error with the link on the webpage. I've fixed that. Thanks for pointing that out.
by Wenjie
Tue May 25, 2010 7:05 pm
Forum: Bader
Topic: Compling errors with bdrpro.f
Replies: 2
Views: 10940

Re: Compling errors with bdrpro.f

I don't have any problem when compiling on our cluster. But I guess it is because one of the variable's name is the same as one of the modules. I've changed it and updated the dos webpage. Can you try to generate the bdrpro.F from the new files and compile? Let me know if there is still problem.
by Wenjie
Tue May 25, 2010 2:51 am
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

Dear Dan,

It seems that I have some problem to open your email. Is possible to send me a link so I can download the files? Thank you.

Wenjie
by Wenjie
Mon May 24, 2010 5:17 pm
Forum: Bader
Topic: Strange results for the DOS projection in the Bader volumes
Replies: 14
Views: 40182

Re: Strange results for the DOS projection in the Bader volu

If possible, can you send me your BDRCAR and CHGCAR file, so I can check what happened with the calculation.
by Wenjie
Sun May 23, 2010 9:21 pm
Forum: Bader
Topic: Compiling VASP with bdrpro.F
Replies: 5
Views: 24089

Re: Compiling VASP with bdrpro.F

I've updated the mkbdrpro.pl script and remove the line that use Vasp.pm. This change will not affect the creation of bdrpro.F. For the problem with BDRCAR, I think it is because the subroutine only reads vasp4 type CHGCAR. I've updated the bdr_changes file so that can read in vasp5 type CHGCAR. The...
by Wenjie
Mon May 17, 2010 3:39 pm
Forum: Bader
Topic: Version Information
Replies: 36
Views: 224794

Re: Version Information

v0.27 05/17/10 Adds new flag "-vac". The usage is "[ -vac off | auto | vacuum_density ] ". This flag determines whether low charge density values are assigned to a vacuum Bader volume. This flag is off by default. If the flag is turned on, points with a charge density value lower...
by Wenjie
Wed Apr 28, 2010 3:01 pm
Forum: Bader
Topic: How to calculate different orbital charges
Replies: 3
Views: 14602

Re: How to calculate different orbital charges

The code should come out in a month.
by Wenjie
Thu Feb 04, 2010 4:54 am
Forum: VTSTTools
Topic: Questions about dosanalyze.pl
Replies: 4
Views: 13354

Re: Questions about dosanalyze.pl

NBANDS changes the number of empty bands in your calculation. It shouldn't change the d-band center so much when you used same cutoff. However, there is no special reason to choose cut=0.25*$maxDOS. You can choose a proper integration range for your own system. We've updated the dosanalyze.pl script...