Search found 3 matches
Search found 3 matches • Page 1 of 1
- Wed Jan 03, 2018 8:15 pm
- Forum: Bader
- Topic: Getting Zero charges in Bader analysis
- Replies: 2
- Views: 11933
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)...
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?...
- Wed Jan 03, 2018 8:07 pm
- Forum: VTSTTools
- Topic: Identifying normal modes without DISPLACECAR
- Replies: 1
- Views: 6746
You can find answer here : http://theory.cm.utexas.edu/vtsttools/scripts.html