Dear users,
Is there a way to restart calculation from WAVECAR after each electronic interation run finished, I am doing hybrid DFT-HF calculation, at static calculation step, the job can not finish in a fixed time. I was starting from a WAVECAR file got from the DFT converged calculation, and set the 'LWAVE = .TRUE.' in my hybrid HF-DFT job, but the WAVECAR did not change if the electronic iteration can not converge.
If the WAVECAR could be wroten after some electronic interations, then I could continue the hybrid DFT-HF static run from WAVECAR, does anybody could help at this? Thanks.
how to write WAVECAR in unfinished static calculation in order to restart
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how to write WAVECAR in unfinished static calculation in order to restart
Last edited by janes on Fri Nov 25, 2011 2:53 pm, edited 1 time in total.
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Re: how to write WAVECAR in unfinished static calculation in order to restart
Hi,
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