« previous next »
Pages: [1]   Go Down

Author Topic: VCA for elements with different valence electrons  (Read 4579 times)

0 Members and 1 Guest are viewing this topic.

Offline Inaoton

  • QuantumATK Guru
  • ****
  • Posts: 114
  • Country: in
  • Reputation: 0
    • View Profile
VCA for elements with different valence electrons
« on: September 24, 2018, 07:29 »
hello,
               Is there any way virtual crystal approximation (VCA) be applied to elements with different valence electrons?
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: VCA for elements with different valence electrons
« Reply #1 on: September 24, 2018, 10:31 »
This feature is not available at the moment. It is also usually not a good idea of using VCA in this case. 
Logged

Offline gherasi

  • Regular QuantumATK user
  • **
  • Posts: 7
  • Country: us
  • Reputation: 0
    • View Profile
Re: VCA for elements with different valence electrons
« Reply #2 on: January 16, 2020, 04:30 »
Hi Petr,
What would you suggest should be used instead of VCA in this case?
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: VCA for elements with different valence electrons
« Reply #3 on: January 16, 2020, 11:49 »
See a separate post of yours.
Logged
Pages: [1]   Go Up
« previous next »