Author Topic: Space Group Change after creating a defect compound  (Read 2892 times)

0 Members and 1 Guest are viewing this topic.

Offline Steven

  • Heavy QuantumATK user
  • ***
  • Posts: 30
  • Country: in
  • Reputation: 0
    • View Profile
Space Group Change after creating a defect compound
« on: September 7, 2017, 08:27 »
Sir ,
       To model a defect compound (disordered rocksalt), i used repeat cell . I found that after building the structure with  vacancies involved , the space group changes .
      1. Will this change not affect the results of any calculation ?
     2. If elastic constants are calculated, how to analyse the result if there are more independent elastic constants than the rocksalt structure?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Space Group Change after creating a defect compound
« Reply #1 on: September 7, 2017, 08:37 »
Of course the space group changes - you introduced vacancies.

1) No (well, the results will be different because now you have vacancies)
2) Yes but that is correct, it's not rocksalt anymore