how to write WAVECAR in unfinished static calculation in order to restart
Posted: Fri Nov 25, 2011 2:53 pm
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.
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.