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 ...
Search found 3 matches
- Thu Aug 29, 2019 3:35 pm
- Forum: VTSTTools
- Topic: Forces are not getting converged
- Replies: 1
- Views: 12985
- Mon Feb 25, 2019 5:10 am
- Forum: Bader
- Topic: charge transfer from hydrogen to MoTe2
- Replies: 3
- Views: 22581
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.
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.
- Sun Feb 24, 2019 4:03 am
- Forum: Bader
- Topic: charge transfer from hydrogen to MoTe2
- Replies: 3
- Views: 22581
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 ...
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 ...