On Fri, Dec 06, 2019, Debarati DasGupta wrote:
>> From: David Case
>> Sent: Friday, November 29, 2019 9:10 PM
>>
>> Try a "short" (10 step run) with ntpr=1. Compare the energies on step 1
>> with the final energies from the previous runs. Try to figure out what
>> is changing.
Above suggestion goes back a ways, but I think it is key to debugging
this problem. Might help to set irest=1 and temp=0.0. Then run even
just 1 step. Are all the energies you get the same as on the last step
of the previous run (which I am assuming looked "good")?
....dac
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Received on Sat Dec 07 2019 - 06:30:02 PST
