[Wien] Error in initialising GGA+U

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 Sh

Re: [Wien] Error in initialising GGA+U

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 y

Re: [Wien] Error in initialising GGA+U

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.ro

Re: [Wien] Error in initialising GGA+U

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

Re: [Wien] Error in initialising GGA+U

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