[Wien] (no subject)

[Laurence Marks]

No, there is almost certainly no connection between the mixing greed and
your error.

My guess is that you have made a mistake with your structure, for instance
not using the RMTs suggested during the initialization, confusing atomic
units for Amgstroms or similar. Did you look at you structure using Xcrygen
or similar and check it?

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jan 11, 2012 1:19 AM, "Hajar Nejati" <hajar.nejatipoor at yahoo.com> wrote:

> Hi.
> Reduce mixing factor to this error.
>
>   ------------------------------
> *From:* Mouna Mesbahi <mouna.mesbahi at yahoo.fr>
> *To:* "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, January 9, 2012 12:38 PM
> *Subject:* [Wien] (no subject)
>
> Hello ; I am running wien version 11 on a machine of type dell N5010 ,
> fortran compiler pgf and math libraries gcc. I'm working on a spinel
> structure CuCrZrSe4 I solved the problem of R0 and RMT but now  I have a problem
> with it lapwup1as follows:
>   *Error in LAPW1
>   SELECT - no energy limits found for L = 0
>   SELECT - E-bottom-top E -200.00000 -200.00000*
> and scfup1 file is as follows:
>      *ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
> : e__0001: OVERALL ENERGY PARAMETER IS 1.1000
>            OVERALL BASIS IS SET ON ATOM Lapwai
> : E1_0001: E (1) = 1.1000
>               APW + lo
> : E1_0001: E (1) = -4.1555 E (BOTTOM) = 7109 E (TOP) = 1202
>               LOCAL ORBITAL
> *So please how to solve this problem and thank you in advance
> cordially mouna Mesbahi
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120111/1cac9b9c/attachment.htm>