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 ...

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 ...

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 one will be the ...

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 ...