Search found 7 matches
- Wed Nov 21, 2018 1:51 pm
- Forum: VTSTTools
- Topic: Missing "At_d" and "W_pv" in PBE_54
- Replies: 1
- Views: 12302
Missing "At_d" and "W_pv" in PBE_54
Hi all, In the recently released documentation page, it is recommended to use "At_d" and "W_pv" PAW potentials for At and W, respectively. However, the two data sets can be found in "potpaw_PBE.52", but absent from "potpaw_PBE.54". What would you suggest to us...
- Sat Apr 30, 2016 9:22 pm
- Forum: Bader
- Topic: How to get charge density from CHGCAR?
- Replies: 5
- Views: 21287
Re: How to get charge density from CHGCAR?
Thank you!
- Sat Apr 30, 2016 3:57 am
- Forum: Bader
- Topic: How to get charge density from CHGCAR?
- Replies: 5
- Views: 21287
Re: How to get charge density from CHGCAR?
I actually have a very stupid question... CHGCAR mesh is based on Cartesian coordinates or crystal coordinates??
- Fri Apr 15, 2016 5:07 pm
- Forum: Bader
- Topic: How to get charge density from CHGCAR?
- Replies: 5
- Views: 21287
Re: How to get charge density from CHGCAR?
Aha, I got it. Thank you so much, Dr. Graeme!
- Thu Apr 07, 2016 4:01 am
- Forum: Bader
- Topic: How to get charge density from CHGCAR?
- Replies: 5
- Views: 21287
How to get charge density from CHGCAR?
Hi all, I currently want to get charge density according to CHGCAR file by some code. What I found in VASP manual is charge density is written using 'WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXC),NY=1,NGYZ),NZ=1,NGZC)'. My understanding is that in CHGCAR the line after all sites coordinates is grid numbe...
- Wed Feb 24, 2016 3:38 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 3
- Views: 13329
Re: ERROR: should be no new maxima in edge refinement
Dear Dr. Graeme,
Just would like to let you know that I have solved my problem by running a previous version bader (Version 0.28a 07/12/12).
I can get output 'NUMBER OF ELECTRONS: 660.00000', which corresponds OUTCAR. Also ACF.dat is slightly different from previous result.
Just would like to let you know that I have solved my problem by running a previous version bader (Version 0.28a 07/12/12).
I can get output 'NUMBER OF ELECTRONS: 660.00000', which corresponds OUTCAR. Also ACF.dat is slightly different from previous result.
- Tue Feb 23, 2016 3:43 am
- Forum: Bader
- Topic: ERROR: should be no new maxima in edge refinement
- Replies: 3
- Views: 13329
ERROR: should be no new maxima in edge refinement
Hi all, Now I am doing Bader analysis on a 100-atom crystal unit. I think I ran into some kind of trouble. 1. run "bader CHGCAR -ref CHGCAR_sum" I got "ERROR: should be no new maxima in edge refinement" 2. from OUTCAR I know my unit cell should have 660 electrons. Bader calculati...