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.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. > > 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 > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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