Top Page > Browsing

Fe/MgO/Fe calculation Date: 2012/12/01 00:55 Name: Kamaram Munira   <kmunira@mint.ua.edu> Dear Prof. Ozaki, I am trying to reproduce the results of the Fe/MgO/Fe system that you had in Phys. Rev. B 81, 035116 (2010). I am having trouble converging the channel system. Here is my input file: # # Atoms # Atoms.Number 8 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Mg 0.0000 0.0000 6.459 4.00 4.00 2 O 1.4330 1.4330 6.459 3.00 3.00 3 O 0.0000 0.0000 8.486 3.00 3.00 4 Mg 1.4330 1.4330 8.486 4.00 4.00 5 Mg 0.0000 0.0000 10.513 4.00 4.00 6 O 1.4330 1.4330 10.513 3.00 3.00 7 O 0.0000 0.0000 12.54 3.00 3.00 8 Mg 1.4330 1.4330 12.54 4.00 4.00 Atoms.SpeciesAndCoordinates> # # Lead-Left # LeftLeadAtoms.Number 4 <LeftLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Fe 0.0000 0.0000 0.0000 8.00 6.00 2 Fe 1.4330 1.4330 1.4330 8.00 6.00 3 Fe 0.0000 0.0000 2.8660 8.00 6.00 4 Fe 1.4330 1.4330 4.2990 8.00 6.00 LeftLeadAtoms.SpeciesAndCoordinates> # # Lead-Right # RightLeadAtoms.Number 4 <RightLeadAtoms.SpeciesAndCoordinates # Unit=Ang. 1 Fe 0.0000 0.0000 14.7 8.00 6.00 2 Fe 1.4330 1.4330 16.133 8.00 6.00 3 Fe 0.0000 0.0000 17.566 8.00 6.00 4 Fe 1.4330 1.4330 18.999 8.00 6.00 RightLeadAtoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off|NC scf.ElectronicTemperature 1000.0 # default=300 (K) scf.energycutoff 350.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver NEGF # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 1 2 2 # means n1 x n2 x n3 scf.Mixing.Type Rmm-Diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.03 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.005 # default=0.40 scf.Mixing.History 30 # default=5 scf.Mixing.StartPulay 3001 # default scf.Kerker.factor 0.05 # default=1.0 scf.criterion 1.0e-4 # default=1.0e-6 (Hartre scf.restart on The NormRD is hovering around 0.147: <DFT> NormRD = 0.147153674869 Criterion = 0.000100000000 <DFT> NormRD = 0.147160639848 Criterion = 0.000100000000 <DFT> NormRD = 0.147167640155 Criterion = 0.000100000000 <DFT> NormRD = 0.147174675029 Criterion = 0.000100000000 <DFT> NormRD = 0.147181743735 Criterion = 0.000100000000 <DFT> NormRD = 0.147188845559 Criterion = 0.000100000000 <DFT> NormRD = 0.147195979809 Criterion = 0.000100000000 <DFT> NormRD = 0.147203145813 Criterion = 0.000100000000 <DFT> NormRD = 0.147210342919 Criterion = 0.000100000000 <DFT> NormRD = 0.147217570494 Criterion = 0.000100000000 <DFT> NormRD = 0.147224827922 Criterion = 0.000100000000 <DFT> NormRD = 0.147232114608 Criterion = 0.000100000000 <DFT> NormRD = 0.147239429970 Criterion = 0.000100000000 <DFT> NormRD = 0.147246773445 Criterion = 0.000100000000 <DFT> NormRD = 0.147254144485 Criterion = 0.000100000000 <DFT> NormRD = 0.147261542556 Criterion = 0.000100000000 <DFT> NormRD = 0.147268967141 Criterion = 0.000100000000 <DFT> NormRD = 0.147276417735 Criterion = 0.000100000000 <DFT> NormRD = 0.147283893848 Criterion = 0.000100000000 <DFT> NormRD = 0.147291395003 Criterion = 0.000100000000 <DFT> NormRD = 0.147298920736 Criterion = 0.000100000000 <DFT> NormRD = 0.147306470595 Criterion = 0.000100000000 <DFT> NormRD = 0.147314044138 Criterion = 0.000100000000 <DFT> NormRD = 0.147321640939 Criterion = 0.000100000000 <DFT> NormRD = 0.147329260580 Criterion = 0.000100000000 <DFT> NormRD = 0.147336902654 Criterion = 0.000100000000 <DFT> NormRD = 0.147344566765 Criterion = 0.000100000000 <DFT> NormRD = 0.147352252527 Criterion = 0.000100000000 My questions are: 1) We can't do for NormRD thats in the order of 1e-6. What range should we try to converge to? 2) And how? Thanks in advance for your help. -Kamaram

Page: [1]