Re: [Wien] Error in initialising GGA+U

2016-08-04 Thread 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

Re: [Wien] Error in initialising GGA+U

2016-08-04 Thread 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