[Wien] LDA+U

[Hua Wu]

Is the input file 'case.inorb' of ORB blank?

Firstly you need to calculate the density matrix by lapwdm
with the input 'case.indm(c)', and then -orb use the density
matrix 'case.dmatup(dn)' to calculate the orbital-dependent
potential. -- H. Wu

On Thursday 18 August 2005 14:28, Souraya GOUMRI-SAID wrote:
> Dear hem kandpa,
>
>
> I know that evry thing is in the user guide, but sometimes it
> is not clear and obvious to use it, this why the mailing list
> was created !!!.
>
>
> I have run x orb after runing a scf cycle, but I have an error
> message :
>
> ERROR IN OPENING UNIT: 5
>         FILENAME: case.inorb                     STATUS: old
> FORM:formatted
> STOP OPEN FAILED
> 0.0u 0.0s 0:00 0% 0+0k 0+0io 0pf+0w
>
> Can someone help me to overcome this pb.
>
> regards,
>
> souraya
>
>
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-- 
Dr. Hua WU

II. Physikalisches Institut
der Uni. zu Koeln,
Zuelpicher Str. 77,
D-50937 Koeln
Germany

Email: wu at ph2.uni-koeln.de
Tel: +49-221-4703599
Fax: +49-221-4705178