Author Topic: Regarding semiemperical calculator  (Read 239 times)

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Offline Jyotirmoy Deb

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Regarding semiemperical calculator
« on: January 21, 2020, 17:24 »
In the semiemperical calculator I have found the option of k-point sampling. But whether in semiemperical calculation k-point sampling and mesh cutoff of convergence is necessary. Kindly suggest in this regard.

Offline Petr Khomyakov

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Re: Regarding semiemperical calculator
« Reply #1 on: January 22, 2020, 09:37 »
What makes you believe that it is not necessary to converge with respect to k-point sampling and mesh density? To me, there is no particular difference between SE and DFT in that regard, except that mesh density can be set lower for SE SCF calculations than for DFT SCF calculations.