Search found 3 matches

by MaxScott
Wed Jan 03, 2018 8:15 pm
Forum: Bader
Topic: Getting Zero charges in Bader analysis
Replies: 2
Views: 11933

Getting Zero charges in Bader analysis

I am trying to do bader analysis.. I used cp2k to create a cube file to run the bader file. When I do bader analysis, I get Zero charges. I am modeling Pt-SnO2 system. 3layer SnO2 with Pt cluster on top of it. I also tried really high cutoffs such as 1800 Hartree and less( 300 Hartee to 1800 Hartee)...
by MaxScott
Wed Jan 03, 2018 8:09 pm
Forum: VTSTTools
Topic: fix atomic position
Replies: 3
Views: 9281

fix atomic position

I have a POSCAR file. I want to do geometry optimization in VASP allwoing some atoms to move and fixing atomic position of the rest. I should use selective dynamics in POSCAR but it takes time to put F and T infront of each atom because the system is large. Is there a script in vtstscripts to do so?...