[Wien] error in lapw0 with mini

[L. D. Marks]

There are three possible reasons for this:
=09a) User error, e.g. you have the wrong symmetry. We can't help
much with this one.
=09b) Inadequately converged calculation
=09c) Numerical errors in the minimization

As far as b) is concerned, ensure that the iterations are converging.
You want to look to see there are symmetry breaking forces. It
is possible that during part of the cycle it is making very slow progress
(particularly if you have small mixing terms) and the change in forces is
small which will (falsely) trigger the force convergence. It is much
better to combine -fc with -ec and/or -cc which I believe you can do in
the latest versions. (You can also do several run_XYZ, for instance one
with -cc then one with -fc.)

For c), please ensure that you are using a recent mini. We put a patch in
to try and avoid this type of issue, but it might not catch everything.
After an update you should be able to check using the -NI (don't
initialize) option. If it gives the same problem, and it's not a) or b)
look in your case.outputM file which might show something.

On Mon, 27 Jun 2005, [gb2312] =BE=FC =D2=D7 wrote:

> Dir Sir:
>      I'm running a minimization of atomic positions within a 28-atom in s=
upercell. I used -fc 1.0 for run_lapw and force tolerance 2.0 for PORT.Afte=
r several struct changes,  An error  in lapw0 appears,
> the error message as follows:
> error in lapw0
> ROTDEF no symmetry operation found
> ROTDEF 11   25
> ROTDEF POS(JATOM)=3D0.250001     0.000000         0.7500000
> ROTDEF POS(JATOM)=3D0.249999     1.0000000       0.0000000
> Does anyone know what happened to my optimization?What steps should I tak=
e?
>
>
>
> __________________________________________________
> =B8=CF=BF=EC=D7=A2=B2=E1=D1=C5=BB=A2=B3=AC=B4=F3=C8=DD=C1=BF=C3=E2=B7=D1=
=D3=CA=CF=E4?
> http://cn.mail.yahoo.com

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
-----------------------------------------------