bader analysis on CASTEP charg_frm outputs.

[ryanp]

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 positions read into the program for charge partitioning . Currently my Bader program fails to read in any more than 48 atomic positions ..if i specify any more than this in my castep.chgcar file the BADER software fails to read the FFT grid dimensions. I downloaded the bader software last week so im working with a recent version .
i can upload the modified castep output if you wish .. and the script used to generate it.

any help would be much appreciated .
regards

[graeme]

This is very strange - I can't think of any place in the code that puts an upper limit on the number of atoms. Yes, if you are willing to make your castep.chgcar file available, we'll see what's going wrong. Maybe there is some file format problem that needs to be sorted out for castep.

[ryanp]

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 specified atomic volume to be written out rather that the all_atom case.?
ie bader -p "desired atom by number " charge file

thankyou for the hasty reply ..
regards

[graeme]

Ah, I see that we have some code for this, but the input of the desired volumes to print is not done. I remember some other people asking for this, so we'll get this to the top of the list.

[ryanp]

good stuff..
i will post up the castep to chgcar script as soon as i get it formatted up ..

regards
peter.

[graeme]

Wenjie has added selective printing of Bader and atomic volumes. The source and binaries have been updated.