UT theoretical chemistry code forum

Dear all, I have some problems to calculate my muffin tin radius in LMTO calculations. I am thinking that, at least, Bader analysis can give me some idea regarding the muffin tin radius approximation. First of all, do you think is that right ? In this respect, I have calculated my charge density in ...

Dear Prof. Graeme, Sorry for very late return, due to the accident I had, I could not able to write. I have changed the line 10 as you write and also tried with downloading new version but I still got the same error. When I type ./chgsplit.pl CHGCAR_sum >Atoms in file: 68 >Points in total charge den...

Dear Prof. Graeme, thanks in advance. I have just attached the files, looking forward to reply.

I have attached the CHGCAR_sum file, where I get by using " chgsum.pl AECCAR0 AECCAR2 ". With this I can run " bader CHGCAR -ref CHGCAR_sum " or I can convert both CHGCAR and CHGCAR_sum files to cube format and run the bader, to get the charges on ions. The first question which o...

Hi all, Sorry for trivial questions but I am quite newby and a bit confused. I am also trying to calculate the magnetic moments from CHGCAR file. Regarding that I am running my calculations with LAECHG=.TRUE. tag. I will have CHGCAR_sum file at the end. - Prof. Henkelman suggest to run "bader C...