Search found 2 matches

by zhangguangping
Wed Apr 26, 2023 1:35 am
Forum: Bader
Topic: About the atomic partitioning volume
Replies: 3
Views: 40234

Re: About the atomic partitioning volume

graeme wrote: > The way that you have described how you are determining atomic spins looks > correct to me. > > The atomic volumes should only depend upon the CHGCAR_sum file and not the > CHGCAR_spin. Maybe double check the test where you found this was not the > case. If you are pretty sure of you...
by zhangguangping
Tue Apr 25, 2023 5:21 am
Forum: Bader
Topic: About the atomic partitioning volume
Replies: 3
Views: 40234

About the atomic partitioning volume

Dear Baders, I have now analyzed the atomic magnetic moment by Bader (version 1.04) analysis for VASP calculations. According to the website of Bader, I produce the core charge for the investigated system and get the CHGCAR_sum for the reference by chgsum.pl AECCAR0 AECCAR2 Also, I have the spin den...