Dear ABINIT developers,
I would like to inform you about few strange behavior on reading structural part in the input file. I converted a cif file to .abi file using (1)abistruct.py (2) cif2cell and (3) wxDragon. All of them give similar output. When I run the AFM spin polarized calculation using .abi from abistruct.py, it takes nsppol=1. For the other .abi from cif2cell and wxDragon, it does not take nsppol=1 but it takes only nsppol=2. I don’t understand why do they behave differently.
Does it make sense if I use nsppol=2 for AFM phase using let say spinat 0 0 1 0 0 -1 for two magnetic ions in the unit cell? I get same spin density and magnetic moment for nsppol=1 and 2 for the .abi file from abistruct.py and cif2cell respectively.
Another point I would like to mention that kssform=3 is not working in case of GGA .xml paw potential. It gives an error saying Variable mpspso should be 1 !. But it worked with LDA .xml paw potential.
Best regards,
Rajesh