Search found 3 matches

by priyanka
Thu Aug 29, 2019 3:35 pm
Forum: VTSTTools
Topic: Forces are not getting converged
Replies: 1
Views: 863

Forces are not getting converged

Dear vtst developers, I am calculating NEB barrier for hydrogenated MoTe2 bilayers and studying the phase transition. The forces on some of the images are not getting converged after 0.3 eV/A. So far, I have tried IOPT = 1, 7, 2 (as suggested in other vtst forums) but it is not working. I have attac...
by priyanka
Mon Feb 25, 2019 5:10 am
Forum: Bader
Topic: charge transfer from hydrogen to MoTe2
Replies: 3
Views: 2096

Re: charge transfer from hydrogen to MoTe2

Prof. Henkelman,

Thank you very much for your quick response. I have attached the DOS of hydrogenated MoTe2. As you can see, there are occupied state just below the Fermi level. It looks like n type semiconductor.
by priyanka
Sun Feb 24, 2019 4:03 am
Forum: Bader
Topic: charge transfer from hydrogen to MoTe2
Replies: 3
Views: 2096

charge transfer from hydrogen to MoTe2

I am calculating the charge transfer in hydrogenated MoTe2 monolayers. When I run bader code, I get the following ACF.dat file. 1 3.576362 6.180111 3.131137 13.463069 1.187273 19.730390 2 3.576176 0.001949 3.150785 13.452540 1.188419 19.244603 3 7.153065 6.250418 3.134137 13.450469 1.188834 19.15478...