[Wien] Error in initialising GGA+U

[Gavin Abo]

Where in the calculation did the stop message (stop error?) occur? After 
orb like in the post at:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html

If you search the mailing list archive [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 
], I think you will find that a majority of the users' problems with +U 
calculations come from not adequately setting one or more of the 
following parameters:

natorb, number of 'iatom nlorb, lorb' lines, and number of 'U J' lines 
in inorb
'number of atoms for which density matrix is calculated' and 'index of 
1st atom' in indm(c)

On 8/3/2016 10:36 PM, Shakeel Khandy wrote:
> 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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