UT theoretical chemistry code forum

Hi As suggested by Andri, I went to http://theory.cm.utexas.edu/vtsttools/bader/vasp.php and made the changes to Main.F file and recompiled vasp. I then used C paw_GGA and B_h paw_GGA on a C42B8 unit cell, HIGH precision FFT grid and got the following Bader charge analysis. # X Y Z CHARGE MIN DIST -...

Hi If I add the lines given in http://theory.cm.utexas.edu/vtsttools/bader/vasp.php, will it affect rest of the VASP code or is it just an additional capability that I can use? Is there a tag that I will have to use to generate the Bader charges when running a VASP job or will it be generated automa...

Hi I downloaded the Bader version in cvs couple of days ago. I ran the code on a neutral C42B8 (carbon and boron) graphite unit cell using the bader -b ongrid CHGCAR command. I have used USPP-PW91 POTCAR from VASP. I get the following charges on carbon and boron. # X Y Z CHARGE MIN DIST ------------...

Hi I'm having problem downloading the Bader version in cvs. I entered the following line at the command prompt cvs -d :pserver:anonymous@theory.cm.utexas.edu:/Groups/cvs login It asks for the passwd and I typed anonymous I see .cvspass in my home directory. Then I typed cvs checkout bader I get a me...

Hi

I have downloaded the binary of the Bader analysis program (linux ifort) from the following link like a week ago http://theory.cm.utexas.edu/henkelman/r ... /index.php

Does it handle non-orthagonal unit cells like graphite?

Thanks!

Hi In one of the discussions on the minimum distance in the ACF.dat and the RCORE in the POTCAR file, you said the unit of RCORE is Bohr. Is the unit of minimum distance in ACF.dat Bohr or angstrom? I'm have a transition metal clusters like Pt on carbon surface like graphite. Is there a way to check...