I am attempting the voronoi analysis option using the CHG_C2H4a example file supplied on the webpage
./bader -c voronoi CHG_C2H4a
ITERATION: 5
EDGE POINTS: 1161255
REASSIGNED POINTS: 0
RUN TIME: 132.61 SECONDS
CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE ...
Search found 4 matches
- Fri May 30, 2008 3:00 pm
- Forum: Bader
- Topic: Voronoi analysis
- Replies: 1
- Views: 7194
- Tue May 27, 2008 6:24 pm
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 14485
Re: bader analysis on CASTEP charg_frm outputs.
good stuff..
i will post up the castep to chgcar script as soon as i get it formatted up ..
regards
peter.
i will post up the castep to chgcar script as soon as i get it formatted up ..
regards
peter.
- Tue May 27, 2008 6:05 pm
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 14485
Re: bader analysis on CASTEP charg_frm outputs.
Hi Graeme..
actually just solved it ..
it seems i just had a formatting issue in the conversion and the bader program was failing to read in the specified no of ions.
apologies for any inconvience caused..
i have another question though ... is it possible on the command line to ask for just a ...
actually just solved it ..
it seems i just had a formatting issue in the conversion and the bader program was failing to read in the specified no of ions.
apologies for any inconvience caused..
i have another question though ... is it possible on the command line to ask for just a ...
- Tue May 27, 2008 4:47 pm
- Forum: Bader
- Topic: bader analysis on CASTEP charg_frm outputs.
- Replies: 5
- Views: 14485
bader analysis on CASTEP charg_frm outputs.
Hi there ..
i have been trying with some success to get a bader analysis working on my CASTEP outputs. The analysis seems to be working correctly for small "molecule in a box" situations with only a few atoms. Is there some upper limit set in the BADER software that limits the number of atomic ...
i have been trying with some success to get a bader analysis working on my CASTEP outputs. The analysis seems to be working correctly for small "molecule in a box" situations with only a few atoms. Is there some upper limit set in the BADER software that limits the number of atomic ...