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


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


On Tue, Aug 2, 2016 at 1:45 PM, Xavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr <mailto:xavier.rocquefe...@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.



    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

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