[Wien] Error in initialising GGA+U

[Shakeel Khandy]

Dear Xavier

I tried as you suggested, but only case.inorb got created and next it
showed again the same message. Then i manually created the case.indm file,
the scf runs only a single cycle . Thereafter showing a Stop message


Thanks

On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> Dear Shakeel
>
> You must create two files when initializing a GGA+U (or LDA+U)
> calculation, i.e. case.inorb and case.indm (or case.indmc if no inversion
> center in the space group).
>
> Normally when you start such a calculation from the w2web interface, the
> interface open a template file to allow you to create properly the
> case.indm file.
>
> How did you proceed? Look at the userguide and the manual of Pawel Novak
> in the website. You will find more information.
>
> Cheers
>
> Xavier
>
> Le 02/08/2016 à 09:27, Shakeel Khandy a écrit :
>
>
> Dear Users,
>
>
> I have tried to run the GGA+U on FeVTiAl, After running a normal GGA cycle
> i initialised for GG+ U, But it showed an error message as
> Can't read file FeVTiAl_u.indmc.
>
> Only *FeVTiAl.inorb* file is created and then .indm is missing
>
> Please help me to sort out this
>
> With Kind Regards
> Shakeel
>
>
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