Continuation of Hartree-Fock (HF) or Hybrid runs

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Continuation of Hartree-Fock (HF) or Hybrid runs

Forum: Elk Users

Creator: Ronald Cohen

Created: 2023-03-30

Updated: 2023-04-03

Ronald Cohen - 2023-03-30

It is not clear how to continue a Hartree-Fock (HF) or Hybrid run. When I continue with task 5 it starts over. Is there a way to continue? These runs can be very slow and take more than the queue time limit to converge. Thank you,

Sincerely,

Ron Cohen

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J. K. Dewhurst - 2023-04-03

Hi Ron,

No, unfortunately re-starts were not implemented for Hartree-Fock. I'll take a look at a restart option for the next release if it's not too difficult.

You may like to try one-shot GW in the meantime. See the examples in 'elk/examples/GW'.

Regards,
Kay.

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