[Wien] Error in initialising GGA+U

[Xavier Rocquefelte]

Do you have an inversion center in your space group?
If yes, you should use a case.indmc file and not case.indm.
Cheers
Xavier


Le 04/08/2016 à 06:36, Shakeel Khandy a écrit :
> 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 
> <mailto: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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