« previous next »
Pages: [1]   Go Down

Author Topic: structure optimization  (Read 3879 times)

0 Members and 1 Guest are viewing this topic.

Offline Roc2019

  • Heavy QuantumATK user
  • ***
  • Posts: 56
  • Country: cn
  • Reputation: 0
    • View Profile
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.
Logged

Offline mlee

  • QuantumATK Guru
  • ****
  • Posts: 173
  • Country: dk
  • Reputation: 7
    • View Profile
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.
Logged
Pages: [1]   Go Up
« previous next »