[Wien] A question about the magnetic structure of a hexagonal crystal structure

2016-08-03 Thread Abderrahmane Reggad
Dear wien users For the purpose of determing the ground state magnetic structure of a NiAs structure, I have studied the three possibles magnetic structures, but for one of them I have found an othorhombic structure. Is it possible to get a such structure? Best regards -- Mr: A.Reggad

Re: [Wien] Error in initialising GGA+U

2016-08-03 Thread Shakeel Khandy
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 <