Author Topic: How to calculate PDOS in ATK?  (Read 2181 times)

0 Members and 1 Guest are viewing this topic.

Offline Pancho

  • Regular QuantumATK user
  • **
  • Posts: 6
  • Country: cn
  • Reputation: 0
    • View Profile
How to calculate PDOS in ATK?
« on: February 16, 2012, 06:22 »
I need to do some calculations about PDOS, but I have no idea of how can I realize it, any one who can help me with that? I need some scripts. By the way, some explanations about PDOS is needed if could supply.
Thanks in advance.
Best wishes.

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: How to calculate PDOS in ATK?
« Reply #1 on: February 16, 2012, 08:21 »
If you calculate the density of states, you can projected it onto any subset of atoms or orbitals once it is done.
You can do this in VNL.

Offline Pancho

  • Regular QuantumATK user
  • **
  • Posts: 6
  • Country: cn
  • Reputation: 0
    • View Profile
Re: How to calculate PDOS in ATK?
« Reply #2 on: February 19, 2012, 10:16 »
Thanks very much for the reply. But can you tell me the details about how to deal with it in VNL?