[Wien] convergence criteria in scf file?

[Tran, Fabien]

The calculation is converged when the convergence criterion is met for three subsequent iterations.


________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Pavel Ondračka <pavel.ondracka at email.cz>
Sent: Wednesday, November 4, 2020 9:04 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] convergence criteria in scf file?

On Wed, 2020-11-04 at 07:30 +0000, Tran, Fabien wrote:
> Is the grep of :ENE, :DIS and :FOR not useful enough?

Right, this is what one would expect, but just to be 100% certain, the
scf is stopped when the change between :ENE, :DIS and (maximum change?)
in :FOR in the last ?two? iterations is below the value specified in
-ec -cc or -fc argument?

BTW what about the criteria itself, new Wien2k versions print in the
:LABEL4 the run_lapw command and arguments (so I can see what specific
values were passed to -ec -cc and -fc), but the stuff I'm looking at
comes from some older version where this was not printed...

Best regards
Pavel

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