Yeah...I was starting to think there was something wrong w/ how I was using the Bader.exe or with the VASP calucations. I was up to 400^3 for one system and about the same for 2 other systems, but still having 2 extra electrons.
Appriciate the rapid response.
Search found 5 matches
- Fri Dec 23, 2011 7:05 pm
- Forum: Bader
- Topic: vasp and total charge
- Replies: 6
- Views: 26720
- Thu Dec 22, 2011 5:39 pm
- Forum: Bader
- Topic: vasp and total charge
- Replies: 6
- Views: 26720
Re: vasp and total charge
I must have been off on how I interpreted the need to include the valance and core electrons in the calculations. I was up to 400^3 grid size and still missing 2 electrons. I was beginning to get suspicious that there might be an issue with the convergence algo or that there was something amiss with ...
- Mon Nov 28, 2011 4:33 pm
- Forum: Bader
- Topic: vasp and total charge
- Replies: 6
- Views: 26720
Re: vasp and total charge
Graeme, (others),
Thanks...got it. I am looking at 1:1 Tantalum Nitride and I have been increasing the NGX,Y,Z to converge the total electrons in the system to the correct value. My cell has 3 Ta and 3 N which gives it about 240 electrons. At about NGX,Y,Z equal to 75, 75, and 45 respecitvely (as it ...
Thanks...got it. I am looking at 1:1 Tantalum Nitride and I have been increasing the NGX,Y,Z to converge the total electrons in the system to the correct value. My cell has 3 Ta and 3 N which gives it about 240 electrons. At about NGX,Y,Z equal to 75, 75, and 45 respecitvely (as it ...
- Sun Nov 27, 2011 4:06 am
- Forum: Bader
- Topic: vasp and total charge
- Replies: 6
- Views: 26720
vasp and total charge
Greetings,
When you suggest that the total charge should be correct when running a bader analysis on a system, do you mean the total electrons or the charge assocaited with a vacuum level?
Thanks
When you suggest that the total charge should be correct when running a bader analysis on a system, do you mean the total electrons or the charge assocaited with a vacuum level?
Thanks
- Tue Nov 22, 2011 4:42 am
- Forum: Bader
- Topic: basic question
- Replies: 1
- Views: 13346
basic question
Greetings,
I have a very basic question as I am just starting to understand the Bader Analysis, your implementation and the output files. If I were to run the Bader.exe on a VASP CHGCAR file and I have the output of the Volume of the atoms provided. Can I use the Volume, assume a radius and extract ...
I have a very basic question as I am just starting to understand the Bader Analysis, your implementation and the output files. If I were to run the Bader.exe on a VASP CHGCAR file and I have the output of the Volume of the atoms provided. Can I use the Volume, assume a radius and extract ...