QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on December 16, 2017, 17:44

Title: Lattice parameter of VTe2
Post by: abhishek77492652 on December 16, 2017, 17:44

Hello sir ,
can you please provide me the lattice parameter of VTe2  ?

Title: Re: Lattice parameter of VTe2
Post by: Petr Khomyakov on December 16, 2017, 21:32

What do you mean by "provide me the lattice constant"? If you want to know the measured value, you should google it, or search the literature. Otherwise, you have to do geometry optimization for this system, using some appropriate method.

Title: Re: Lattice parameter of VTe2
Post by: Ulrik G. Vej-Hansen on December 16, 2017, 21:33

No, you should always calculate the equilibrium lattice constant using your chosen computational model. The reference value from our database, or wherever you have the structure from, is usually a good place to start from.