UT theoretical chemistry code forum

Dear Wenjie and graeme, I saw the new bader code is available on the main page today. Thanks for updating the code. I tried to use the new code in my system, and I found that the vacuum volume is very sensitive to the "vacuum_density " that I set. So I want to know is there any rules to se...

graeme wrote : > Yes, it should work with slab models. It is advisable to use the -vac > cutoff with the Bader analysis code to avoid assigning large vacuum regions > (with many unoccupied states) to the surface atoms. "-vac" option does not work in the lastest Bader code on the website.

The valence configuration of Ag should be 4d10 5s1, So why the number of Ag eletrons is about 16? I think it should be about 11.

Thanks, I am looking forward to the new Bader code.

Dear Wenjie and Graeme, Using the input file of the test example one the website, I can obtain the identical DOSCAR to the test one. But when I performed similar calculations on a slab model, the results seemed incorrect. The partial DOS of all the surface atoms should be identical (This is indeed t...

Dear Dan, Using the input file of the test example, I can also obtain the identical DOSCAR to the test one, when using NPAR = 1 and LORBIT = 10. But when I performed similar calculations on a slab model, the results seemed incorrect. The partial DOS of all the surface atoms should be identical (This...

Dear, Dan,

Does your problem figure out? I got similar problems to yours that the same atoms obtain different site-projected DOS.

Ok,I find it.
Thanks, Dan

Hi,
The download link for the Completed calculation example (dosrun_complete.tar.gz) on the website is useless.
would you please update that link so that I can download and compare my result with yours ?
Thanks.

OK, I see. Thanks for your reply.

Hi, Wenjie, Thanks very much for your reply. Now the compilation can be done with no errors but a few warnings, which are listed as follows. /opt/mpich-gm/bin/mpif90 -Mfree -fast -tp k8-64 -c bdrpro.f PGF90-W-0103-Type conversion of subscript expression for atomnum (bdrpro.f: 1262) PGF90-W-0103-Type...

Hi, I have downloaded the latest code on http://theory.cm.utexas.edu/vtsttools/dos/, and re-compied VASP exactly as the suggestions on the website. However, there were always some similr errors occured while compling the bdrpro.f file. The error messages are as follows. PGF90-S-0043-Illegal attempt ...

I saw that a new version of Bader code is updated in the "Version Information" topic. However, I cannot find it in the homepage. Is this code available now?

Hi, I also have some error messages during the compling process. The error messages are as follows, PGF90-S-0043-Illegal attempt to redefine symbol lattice (bdrpro.f: 897) PGF90-S-0044-Multiple declaration for symbol lattice (bdrpro.f: 897) 0 inform, 0 warnings, 2 severes, 0 fatal for read_charge_ch...

Where can I download the version 0.27? I cannot found it on the website http://theory.cm.utexas.edu/vtsttools/bader/