UT theoretical chemistry code forum

So this could be some bugs of VASP? Or i guess it is a problem generated from non ground state input structure. Many thanks for your kind response.

Dear graeme,
Thanks for your timely response. I have attached the CHG files for 1x1x1 kpoints case of POSCAR1. You may try to test if it runs well. If other files are needed, please contact me.

Dear all,

I have used Bader script in VASP 5.4 for several times, it was working properly before, but this time the script is not responding and stopped at this stage (after CHGCAR is calculated):

$ ./chgsum.pl AECCAR0 AECCAR2 ; ./bader CHGCAR -ref CHGCAR_sum;

Atoms in file1: 59, Atoms in file2 ...