vasp在计算磁性的实例和讨论(3)

EDIFFG = -1E-2; LREAL = Auto PREC = Accurate

2.静态自洽计算得到体系的总磁矩（OZICAR最后一行MAG=）

System = CdS-Co ENCUT =500; ISTART= 0; ICHARG= 2; GGA = 91; ISMEAR = -5; SIGMA = 0.1; ISPIN= 2 VOSKOWN= 1 #NSW=165 #IBRION = 1; #ISIF = 3; #POTIM = 0.2; EDIFF = 1E-5; EDIFFG = -1E-3; LREAL=Auto PREC = Accurate

3.静态非自洽计算得到自旋态密度以及体系的总磁矩（OZICAR最后一行MAG=）磁矩与2中的相同

System = CdS-Co ENCUT =500; ISTART= 0; ICHARG= 11; GGA = 91; ISMEAR = -5; SIGMA = 0.1; ISPIN= 2 VOSKOWN= 1 LORBIT= 10 #NSW=165 #IBRION = 2; #ISIF = 3; #POTIM = 0.2; EDIFF = 1E-5; EDIFFG = -1E-3; LREAL=Auto