[Wien] Re : error lapw1 unit 18

[Gavin Abo]

The error message "can not open unit 18" seems incomplete.

I can only guess that maybe you mixed a non-spin polarized and spin 
polarized run.

See: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013366.html

You can also find some other posts on the "unit 18" error by older 
archives search at: http://www.wien2k.at/reg_user/mailing_list/

On 5/20/2012 3:39 PM, Mouna Mesbahi wrote:
> hello;
> Please I have a system in which I have a nickel atom (transition 
> material) in the optimization stage I afffiche error in lapw1 (can not 
> open unit 18) how to solve this problem please
> thank you in advance
> cordially mouna
>
> *De :* Mouna Mesbahi 
> *? :* "wien at zeus.theochem.tuwien.ac.at"  zeus.theochem.tuwien.ac.at>
> *Envoy? le :* Vendredi 20 janvier 2012 13h36
> *Objet :*
>
> I have already tried the dituted semicondictors please i want to ask 
> you if it is obliged to pass by the generation of supercelle to add 
> the impurity
> 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

-- next part --
An HTML attachment was scrubbed...
URL: 

[Wien] Re : error lapw1 unit 18

[Laurence Marks]

A more general comment. As described in the user guide, for every command
there is a .def file, for instance lapw1.def or uplapw1.def. This file is
created by the "x" command. If you read the relevant .def file you will see
that it has the unit number as well as the file name. You can then track
back to what is wrong, perhaps as Gavin says mixing spin and no spin.

You can do the same for all commands. It is a good learning experience to
look, and also look and understand what the "x" command is doing.

---
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 May 20, 2012 8:43 PM, "Gavin Abo"  wrote:

>  The error message "can not open unit 18" seems incomplete.
>
> I can only guess that maybe you mixed a non-spin polarized and spin
> polarized run.
>
> See:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013366.html
>
> You can also find some other posts on the "unit 18" error by older
> archives search at: http://www.wien2k.at/reg_user/mailing_list/
>
> On 5/20/2012 3:39 PM, Mouna Mesbahi wrote:
>
>  hello;
> Please I have a system in which I have a nickel atom (transition material)
> in the optimization stage I afffiche error in lapw1 (can not open unit 18) how
> to solve this problem please
> thank you in advance
> cordially mouna
>
>   *De :* Mouna Mesbahi  
> *? :* "wien at zeus.theochem.tuwien.ac.at"  zeus.theochem.tuwien.ac.at>
>  
> *Envoy? le :* Vendredi 20 janvier 2012 13h36
> *Objet :*
>
>   I have already tried the dituted semicondictors please i want to ask
> you if it is obliged to pass by the generation of supercelle to add the
> impurity
> thank you in advance
> cordially mouna Mesbahi
>
>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
-- next part --
An HTML attachment was scrubbed...
URL: