Search found 4 matches

by zongtang
Sat Jan 02, 2021 6:55 pm
Forum: VTSTTools
Topic: Transition State Search for Spin polarization Calculations
Replies: 5
Views: 3348

Re: Transition State Search for Spin polarization Calculations

Hi Graeme,

Thanks, yes, multiple WAVECARs can be read if present in the folders for a NEB calculation; I didn't check the OUTCARs carefully.

Best,

Zongtang
by zongtang
Fri Jan 01, 2021 9:37 pm
Forum: VTSTTools
Topic: Transition State Search for Spin polarization Calculations
Replies: 5
Views: 3348

Re: Transition State Search for Spin polarization Calculations

Yes, it worked for some calculations. Sometimes a different optimizer is also helpful for some challenging jobs.

By the way, I found out only one WAVECAR can be read in a TS calculation. Is there a way to read multiple WAVECARs for multiple images ?

Thanks a lot.

Zongtang
by zongtang
Fri Nov 06, 2020 3:05 am
Forum: VTSTTools
Topic: Transition State Search for Spin polarization Calculations
Replies: 5
Views: 3348

Re: Transition State Search for Spin polarization Calculations

Thanks a lot. Will give it a try to see how it goes.
by zongtang
Wed Nov 04, 2020 7:26 pm
Forum: VTSTTools
Topic: Transition State Search for Spin polarization Calculations
Replies: 5
Views: 3348

Transition State Search for Spin polarization Calculations

Hi, I am having an convergence issue for the transition state search for the spin polarization calculations. For example, the reactant and product have different spins; along the pathway, there exists a point of where the spin has to change. I could get the forces of most images less than 0.05 by sp...