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Problem about Mulliken population analysis Date: 2016/10/08 12:34 Name: duan   <duanliangpingzju@gmail.com> I have done some caculation about gas adsorption on graphene surface,and I have tried to analysis the charge transfer between gas molecule and graphene surface. But the result shows that electron transfer from graphene to gas molecule for some reductive gas,like CO,NH3,HCHO ,theoretically electron donor.I have tried different orbit basis,s2p2d1,s3p3d2,s3p3d2f1.And in the configuration is similar with the paper's. I really need you suggestion, Thanks a lot!

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Re: Problem about Mulliken population analysis ( No.1 ) Date: 2016/10/08 11:06 Name: duan  <duanliangpingzju@gmail.com> The input file are as follows: Species.Number 3 <Definition.of.Atomic.Species H H7.0-s2p1 H_PBE13 C C7.0-s2p2d1 C_PBE13 O O7.0-s2p2d1 O_PBE13 Definition.of.Atomic.Species> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 200 # default=150 (Ry) scf.maxIter 600 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band|Krylov scf.Kgrid 4 4 1 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Mixing.EveryPulay 1 scf.Init.Mixing.Weight 0.1 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.500 # default=0.40 scf.Mixing.History 20 # default=5 scf.Mixing.StartPulay 10 # default=6 scf.criterion 3.5e-7 # default=1.0e-6 (Hartree) # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) MD.Type RF # Nomd|Constant_Energy_MD|Opt # Constraint_Opt|DIIS2|Constraint_DIIS2 MD.Opt.DIIS.History 3 # default=3 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 600 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) Re: Problem about Mulliken population analysis ( No.2 ) Date: 2016/10/16 23:12 Name: T. Ozaki Hi, I am wondering that the charge transfer is a subtle problem, since the graphene is a semi-metal. It might be better to analyze the charge transfer using various methods including Mulliken population and natural population analysis explained at http://www.openmx-square.org/openmx_man3.8/node98.html Regards, TO

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