UT theoretical chemistry code forum

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 atom ...

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 ...

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

Wenjie

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

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.

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 ...

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 ...

Here is an error with the link on the webpage. I've fixed that. Thanks for pointing that out.

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.

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

If possible, can you send me your BDRCAR and CHGCAR file, so I can check what happened with the calculation.

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 ...

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 than the cutoff ...

The code should come out in a month.

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 ...