Search found 5 matches
- 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
- Mon Jun 12, 2017 7:04 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
this is the CHGCAR file
- 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~
thx~
- 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.
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.
- 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 ...
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 ...