[Wien] [SPAM] Re: question

[Hajar Nejati]

Thank you again Stefaan.
In the scf calculation of TiC, the amount of force in case.scf is 44.28 (mRid/a.u). Is its means that the TiC structure is under pressure?? what should I do for give the force bellow 5 (mRyd/a.u)?

--- On Sat, 1/19/13, Stefaan Cottenier <Stefaan.Cottenier at UGent.be> wrote:


From: Stefaan Cottenier <Stefaan.Cottenier at UGent.be>
Subject: Re: [Wien] [SPAM] Re: question
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, January 19, 2013, 6:23 AM



> How much should be the amount of force for optimized structure? in my
> example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure.
> what is the acceptable amount of force for the relaxed structure? Is it
> 5 miliRydberg/bohr?

It depends on what you're interested in. For phonon calculations, forces should be better than 1 mRy/au. For the E(V)-curve, 5 mRy/au is often sufficient.

In general: inspect how your property of interest (:ENE, :EFG, ...) depends on the forces.

Stefaan

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