UT theoretical chemistry code forum

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 use if the two elements are in my ...

Thank you!

I actually have a very stupid question... CHGCAR mesh is based on Cartesian coordinates or crystal coordinates??

Aha, I got it. Thank you so much, Dr. Graeme!

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 ...

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.

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 calculation gave me "NUMBER ...