QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on December 11, 2017, 19:48

Title: Cif file of VS2
Post by: abhishek77492652 on December 11, 2017, 19:48

Hello sir,
please provide me the cif file of VS2 in 2-H phase .

Title: Re: Cif file of VS2
Post by: Petr Khomyakov on December 11, 2017, 21:40

You can build it using the MoS2 structure (added to Stash from the Database) by replacing Mo with V atom in the Builder, and adjusting the lattice parameters accordingly, and saving the structure to a cif file, if needed.

Title: Re: Cif file of VS2
Post by: abhishek77492652 on December 12, 2017, 07:08

Thanks for reply

Title: Re: Cif file of VS2
Post by: abhishek77492652 on December 12, 2017, 19:43

Sir, I used the method as you said, but the electronic properties are not matching. What should be done to match the properties?

Title: Re: Cif file of VS2
Post by: Petr Khomyakov on December 13, 2017, 09:34

Based on the information you have provided, it is hard to advise anything specific regarding your problem. I guess you first have to check the geometry of the structure, do proper volume and ion relaxation, using the appropriate DFT functional and basis set with possible corrections that might be needed for your system; check the convergence with respect to computational settings.

You may also need to check the reference you are using to validate the computational results; look for different literature sources and compare if they are consistent.