Search found 24 matches
- Tue Jul 13, 2010 2:23 am
- Forum: Bader
- Topic: How to set the "vacuum_density "
- Replies: 1
- Views: 9286
How to set the "vacuum_density "
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...
- Tue Jun 29, 2010 8:26 am
- Forum: Bader
- Topic: Can the new DOS code deal with the slab model?
- Replies: 3
- Views: 11636
Re: Can the new DOS code deal with the slab model?
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.
- Tue Jun 29, 2010 8:23 am
- Forum: Bader
- Topic: can bader script used for CHGCAR analyis of vasp 4.6.28
- Replies: 2
- Views: 10789
Re: can bader script used for CHGCAR analyis of vasp 4.6.28
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.
- Thu Jun 03, 2010 6:51 am
- Forum: Bader
- Topic: Strange results for the DOS projection in the Bader volumes
- Replies: 14
- Views: 43614
Re: Strange results for the DOS projection in the Bader volu
Thanks, I am looking forward to the new Bader code.
- Wed Jun 02, 2010 2:19 am
- Forum: Bader
- Topic: Can the new DOS code deal with the slab model?
- Replies: 3
- Views: 11636
Can the new DOS code deal with the slab model?
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...
- Wed Jun 02, 2010 2:14 am
- Forum: Bader
- Topic: Strange results for the DOS projection in the Bader volumes
- Replies: 14
- Views: 43614
Re: Strange results for the DOS projection in the Bader volu
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...
- Tue Jun 01, 2010 1:12 am
- Forum: Bader
- Topic: Strange results for the DOS projection in the Bader volumes
- Replies: 14
- Views: 43614
Re: Strange results for the DOS projection in the Bader volu
Dear, Dan,
Does your problem figure out? I got similar problems to yours that the same atoms obtain different site-projected DOS.
Does your problem figure out? I got similar problems to yours that the same atoms obtain different site-projected DOS.
- Fri May 28, 2010 4:24 pm
- Forum: Bader
- Topic: dosrun_complete.tar.gz
- Replies: 3
- Views: 12330
Re: dosrun_complete.tar.gz
Ok,I find it.
Thanks, Dan
Thanks, Dan
- Fri May 28, 2010 7:22 am
- Forum: Bader
- Topic: dosrun_complete.tar.gz
- Replies: 3
- Views: 12330
dosrun_complete.tar.gz
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.
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.
- Thu May 27, 2010 6:02 am
- Forum: Bader
- Topic: Where is the new Bader code?
- Replies: 2
- Views: 9963
Re: Where is the new Bader code?
OK, I see. Thanks for your reply.
- Wed May 26, 2010 2:05 am
- Forum: Bader
- Topic: Compling errors with bdrpro.f
- Replies: 2
- Views: 11921
Re: Compling errors with bdrpro.f
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...
- Tue May 25, 2010 3:07 am
- Forum: Bader
- Topic: Compling errors with bdrpro.f
- Replies: 2
- Views: 11921
Compling errors with bdrpro.f
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 ...
- Mon May 24, 2010 2:50 am
- Forum: Bader
- Topic: Where is the new Bader code?
- Replies: 2
- Views: 9963
Where is the new Bader code?
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?
- Tue May 18, 2010 3:02 pm
- Forum: Bader
- Topic: Compiling VASP with bdrpro.F
- Replies: 5
- Views: 25750
Re: Compiling VASP with bdrpro.F
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...
- Tue May 18, 2010 7:01 am
- Forum: Bader
- Topic: Version Information
- Replies: 36
- Views: 318191
Re: Version Information
Where can I download the version 0.27? I cannot found it on the website http://theory.cm.utexas.edu/vtsttools/bader/