排错过程二.docx

排错过程：以SB-3QL体系为例，计算薄膜材料的自旋轨道耦合能带图SYSTEM=Bi2Se3relaxENCUT=340ISTART=0ICHARG=2ISMEAR=0SIGMA=0.1#ELECTRONIC PARAMETERSNELM=200NELMIN=2EDIFF=1E-6IALGO=48#Atom location potimizationIBRION=2NSW=200EDIFFG=-0.01ISIF=4PREC=AccurateLREAL=.TRUE.NPAR=1AMIN=0.01LCHARG=.F.LWAVE=.F.SYSTEM=Bi2Se3scfENCUT=340ISTART=0ICHARG=2ISMEAR=0SIGMA=0.1#ELECTRONIC PARAMETERSNELM=200NELMIN=2IALGO=48EDIFF=1E-6LELF=.F.PREC=ALREAL=.TRUE.LCHARG=.T.LWAVE=.F.NPAR=1LORBIT=11AMIN=0.01ISPIN=2LSORBIT=.TRUE.SYSTEM=Bi2Se3bandsENCUT=340ISTART=0ICHARG=11ISMEAR=0SIGMA=0.01#ELECTRONIC PARAMETERSNELM=200NELMIN=2EDIFF=1E-6LELF=.F.PREC=AIALG