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Author Topic: structure optimization  (Read 2155 times)

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Offline Roc2019

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structure optimization
« 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.
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Offline mlee

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Re: structure optimization
« Reply #1 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.
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