[Wien] SCF with force convergence

[Chandrika]

Thanks Stefaan.
This may be a silly question, but then how do I dominimisation of internal
parameters (min_lapw)?
Thanks again
Chandrika

----- Original Message -----
From: "Stefaan Cottenier" <stefaan.cottenier at fys.kuleuven.ac.be>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, May 06, 2005 5:22 PM
Subject: Re: [Wien] SCF with force convergence


>
> > When I run SCF with the option force convergence I get an error message
> > "Force convergence not possible. Forces not present". With other (charge
> > & energy) options SCF works okay.
> > Could you suggest where I might have gone wrong?
>
> You are probably using a structure where there are no atoms with a free
> parameter in their coordinates (like bcc-Fe, or TiC). There no forces in
> such case, and force convergence as criterium is not applicable.
>
> Stefaan
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