WAVECAR and KPOINTS

Queries about input and output files, running specific calculations, etc.


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IBRAHIM
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WAVECAR and KPOINTS

#1 Post by IBRAHIM » Wed Mar 16, 2022 9:58 am

Dear All,

As I know, we can not continue with WAVECAR if we change the KPOINTS mesh.

So my concern why in bandstructure with zero weight KPOINTS we can use WAVECAR, however, the number of KPOINTS changed?

Is the reason due to only weighted KPOINTS used for SCF in bandstrucure so we can use WAVECAR?

Many thanks in advance,
Ibrahim

marie-therese.huebsch
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Re: WAVECAR and KPOINTS

#2 Post by marie-therese.huebsch » Wed Mar 16, 2022 11:06 am

Hi Ibrahim

Yes, that is the reason. You got it.

Best,
Marie-Therese

IBRAHIM
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Re: WAVECAR and KPOINTS

#3 Post by IBRAHIM » Wed Mar 16, 2022 11:09 am

Thank you very much.

Ibrahim

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