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Author Topic: How to set the enery cutoff ?  (Read 2663 times)

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Offline qiuweicheng

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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 ?
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Offline Anders Blom

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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.
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Offline Petr Khomyakov

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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.   
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