QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: krahil on September 21, 2017, 19:05

Title: CFA-MoS2 monolayer
Post by: krahil on September 21, 2017, 19:05

Dear users,
I am trying to interface Co2FeAl  (Heusler alloy) with MoS2 using the interface tool. The problem being faced is that the interatomic displacement option in the 'Shift Surface' parameter is not active and in the ATK-Forcefield as well, there is no literature present for calculating the minimum displacement.
What should be done in order to create an interface?
Any comments would be appreciated.C

Title: Re: CFA-MoS2 monolayer
Post by: Ulrik G. Vej-Hansen on September 21, 2017, 20:26

You should be able to make the interface anyway, and then relax it afterwards with your method of choice.  The "Shift Surface" function is just intended to make a rough relaxation, equivalent to the "Quick Optimizer" in the Builder.

Title: Re: CFA-MoS2 monolayer
Post by: abhishek77492652 on September 21, 2017, 20:32

Thanks