QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc2019 on April 2, 2019, 10:01

Title: structure optimization
Post by: Roc2019 on April 2, 2019, 10:01

Dear Sir,
I want to relax the hexagonal unit of graphene, i.e., keeping the hexagonal lattice type and P6/mmm space group,  relaxing X and  Y but fix the vacuum layer along Z. 
However,  it seems that each parameter (Fix latttice Vector, Fix space group, and Fix Bravais lattice type) can not work with another?

how to deal with it?

Thanks.

Title: Re: structure optimization
Post by: mlee on April 3, 2019, 14:09

It seems not to work together. If you relax one of lattice vectors, it usually loses the space group.