« previous next »
Pages: [1]   Go Down

Author Topic: How to set the enery cutoff ?  (Read 2892 times)

0 Members and 1 Guest are viewing this topic.

Offline qiuweicheng

  • Heavy QuantumATK user
  • ***
  • Posts: 38
  • Country: cn
  • Reputation: 0
    • View Profile
How to set the enery cutoff ?
« on: August 1, 2017, 05:38 »
Hi, In the ATK basic set, we can only see the set of density cutoff, but we can not set the energy cutoff due to the plane wave expansion approximate.  How can we set the  parameter of this  energy cutoff ?
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5565
  • Country: dk
  • Reputation: 93
    • View Profile
    • QuantumATK at Synopsys
Re: How to set the enery cutoff ?
« Reply #1 on: August 1, 2017, 07:56 »
ATK (in the current form) is an LCAO code, not a planewave code. Therefore there is no energy cut-off.
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: How to set the enery cutoff ?
« Reply #2 on: August 1, 2017, 12:02 »
In the ATK-2017.0 version, there is a beta version of plane-wave calculator. If you want to do plane-wave (not LCAO) basis set based calculations, you may then choose ATK plane-wave calculator and set the kinetic energy cut-off, which is called Wave function cut-off in ATK.   
Logged
Pages: [1]   Go Up
« previous next »