Search found 5 matches

by ringinmay
Tue Jun 13, 2017 2:31 am
Forum: Bader
Topic: Asymmetric Charges in 2D C3B and killed when used high density FFT grid
Replies: 9
Views: 29765

Re: Asymmetric Charges in 2D C3B and killed when used high density FFT grid

sorry for my mistake and this time should not be wrong
by ringinmay
Sun Jun 11, 2017 3:27 am
Forum: Bader
Topic: Asymmetric Charges in 2D C3B and killed when used high density FFT grid
Replies: 9
Views: 29765

Re: Asymmetric Charges in 2D C3B and killed when used high density FFT grid

I have uploaded the vasp poscar file of C3B and you can check the file.
thx~
by ringinmay
Wed Jun 07, 2017 1:55 pm
Forum: Bader
Topic: Asymmetric Charges in 2D C3B and killed when used high density FFT grid
Replies: 9
Views: 29765

Re: Asymmetric Charges in 2D C3B and killed when used high density FFT grid

thx for your reply.
and when I used the "-b weight" flag, it also interrupted with" killed".
I try uploading my C3B poscar file but an error arise as followed:
Invalid file extension: CONTCAR_C3B, how to upload a poscar file, does it necessary to do some change with the file.
by ringinmay
Sun Jun 04, 2017 8:09 am
Forum: Bader
Topic: Asymmetric Charges in 2D C3B and killed when used high density FFT grid
Replies: 9
Views: 29765

Asymmetric Charges in 2D C3B and killed when used high density FFT grid

Hi, I'm a beginner at bader charge analysis.
I tried to use this to calculate the charge density distribution for 2 dimensional C3B (hexagonal). I used a supercell of 3X3 which have 54 carbon atoms and 18 boron atoms, density-grid of 240X240X224 and expected a symmetric charge distribution among all ...