in the meanwhile we inspect the problem you can go on with your calculation using
Code: Select all
nosym=.true. In this way, the k point grid is recognised as uniform and the coulomb integrals are evaluated correctly.
Best,
Daniele
Large difference between RIM and Real RL volume based on Random Integration Method
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Daniele Varsano
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Re: Large difference between RIM and Real RL volume based on Random Integration Method
Dear Youzhao,
in the meanwhile we inspect the problem you can go on with your calculation using
in your nscf input file.
In this way, the k point grid is recognised as uniform and the coulomb integrals are evaluated correctly.
Best,
Daniele
in the meanwhile we inspect the problem you can go on with your calculation using
In this way, the k point grid is recognised as uniform and the coulomb integrals are evaluated correctly.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/