[Wien] Re: min force

[Michael Gurnett]

is the following considered good or bad

:DIS  :  CHARGE DISTANCE       0.0000171
:PLANE:  INTERSTITAL DISTANCE  0.0001470


Michael

----- Original Message ----- 
From: "L. D. Marks" <L-marks at northwestern.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, August 28, 2004 2:51 AM
Subject: Re: [Wien] Re: min force


> On Thu, 26 Aug 2004, WANG YX wrote:
>
> > In order to get well converged and high-quality calculation, how should
> > I do? Increase k-points? or increase R-MT*K-max?or some other option.
>
> The answer is "yes"; not very helpful I'm afraid. To minimize a structure
> well you need to ensure that you have the charge within the atomic
> spheres, the energy and (in the new mixer) the plane waves all well
> converged. What you could do is use 'grep -e :ENE -e :DIS -e PLANE
> case.scf' to check. You'll probably need to adjust the mixing to get a
> well converged result, plus (perhaps) k-points, RKMAX etc. Maybe others
> can give some specific suggestions; in my experience you have to do
> "computer experiments" to determine the correct set of parameters for your
> particular case.
>
> Remember, the brain is more powerful than the computer -- you'll need to
> use it.
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> mailto:L-marks at northwestern.edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
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