QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: qiuweicheng on August 1, 2017, 05:38

Title: How to set the enery cutoff ?
Post by: qiuweicheng 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 ?

Title: Re: How to set the enery cutoff ?
Post by: Anders Blom 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.

Title: Re: How to set the enery cutoff ?
Post by: Petr Khomyakov 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.