Dear all,
As you know, if the electronic self-consistency in one MD ionic step (energy) cannot be converged within the NELM steps, the forces on atoms might be wrong. But, I notice that the MD simulation is still carrying on. To save CPU time, I am wondering if there has a tag in INCAR that can stop MD whenever the electronic self-consistency does not reach?
Thanks
Zhang
tag to stop MD
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netscape88
tag to stop MD
Last edited by netscape88 on Thu May 31, 2012 11:11 pm, edited 1 time in total.
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support_vasp
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Re: tag to stop MD
Hi,
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