Grimme D3 size limit?

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Grimme D3 size limit?

Postby hfruchtl » Mon Jul 01, 2019 3:09 pm

Folks,
I have a rather large system (>1300 atoms). It's a VdW crystal, so I need dispersion correction. If I try to optimise with IVDW=12, the SCF converges, but then the calculation dies (with signal 9, strangely). Is there a size limit I can get around by increasing a constant somewhere? The version is vasp.5.4.4 (Gamma-point).
Thanks in advance,
Herbert
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Re: Grimme D3 size limit?

Postby alex » Tue Jul 02, 2019 8:57 am

Hi Herbert,

that sounds more like a kill issued by the operating or queueing system. Maybe you run into memory issues?

Cheers,

alex
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