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scf convergence problem in GaFeO3 Date: 2018/04/23 01:33 Name: reza   <e_majidinia@yahoo.com> Hello Dear. I am working on GaFeO3 doped with transition metals.but I have encountered with scf convergence problem in my calculation.please give me some suggestion to improve my calculation. the input file is given below. thanks alot. # # File Name # System.CurrrentDirectory ./ # default=./ System.Name GFO level.of.stdout 2 # default=1 (1-3) level.of.fileout 2 # default=1 (1-3) # # restart using a restart file, *.rst # scf.restart on # on|off,default=off # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species Ga Ga7.0-s1p1d1 Ga_CA13 Fe Fe6.0S-s1p1d1 Fe_CA13S O O5.0-s1p1 O_CA13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 40 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 Ga 1.335592 9.381600 0.908711 6.5 6.5 2 Ga 7.398908 4.690800 4.167889 6.5 6.5 3 Ga 3.031658 9.381600 3.447011 6.5 6.5 4 Ga 5.702842 4.690800 1.629588 6.5 6.5 5 Ga 1.388960 2.853226 4.134687 6.5 6.5 6 Ga 7.345540 7.544026 0.941912 6.5 6.5 7 Ga 2.978290 2.853226 1.596388 6.5 6.5 8 Ga 5.756210 7.544026 3.480212 6.5 6.5 9 Fe 1.336291 5.448740 1.030093 8 6 10 Fe 7.398209 0.757940 4.046507 8 6 11 Fe 3.030959 5.448740 3.568393 8 6 12 Fe 5.703541 0.757940 1.508207 8 6 13 Fe 0.279242 7.496555 3.403860 6 8 14 Fe 8.455257 2.805755 1.672740 6 8 15 Fe 4.088008 7.496555 0.865561 6 8 16 Fe 4.646492 2.805755 4.211040 6 8 17 O 2.805521 4.000127 4.987760 3 3 18 O 5.928978 8.690928 0.088840 3 3 19 O 1.561728 4.000127 2.449460 3 3 20 O 7.172771 8.690928 2.627141 3 3 21 O 8.639730 4.054446 2.620693 3 3 22 O 0.094769 8.745247 2.455907 3 3 23 O 4.462019 4.054446 0.082393 3 3 24 O 4.272481 8.745247 4.994207 3 3 25 O 8.710917 1.856994 3.367360 3 3 26 O 0.023583 6.547794 1.709241 3 3 27 O 4.390833 1.856994 0.829060 3 3 28 O 4.343667 6.547794 4.247540 3 3 29 O 1.398830 1.869190 0.737275 3 3 30 O 7.335670 6.559990 4.339325 3 3 31 O 2.968420 1.869190 3.275575 3 3 32 O 5.766080 6.559990 1.801025 3 3 33 O 1.388873 6.238013 4.282163 3 3 34 O 7.345627 1.547213 0.794437 3 3 35 O 2.978377 6.238013 1.743862 3 3 36 O 5.756123 1.547213 3.332737 3 3 37 O 1.420230 8.874337 2.660849 3 3 38 O 7.314270 4.183537 2.415751 3 3 39 O 2.947021 8.874337 0.122549 3 3 40 O 5.787479 4.183537 4.954051 3 3 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors # unit=Ang. 8.7345 0.0000 0.0000 0.0000 9.3816 0.0000 0.0000 0.0000 5.0766 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization On # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 400 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 7 7 12 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.40 # default=0.40 scf.kerker.factor 1 # default=1 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.Mixing.EveryPulay 1 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) # # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 7 # default=7 MD.maxIter 1 # default=1 MD.TimeStep 0.5 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # # Band dispersion # Band.dispersion on # on|off, default=off Band.Nkpath 5 <Band.kpath 25 0.0000000000 0.0000000000 0.0000000000 0.6199859200 0.0000000000 0.0000000000 g x 25 0.6199859200 0.0000000000 0.0000000000 0.6199859200 0.3603033103 0.0000000000 X S 25 0.6199859200 0.3603033103 0.0000000000 0.0000000000 0.0000000000 0.0000000000 S g 25 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.3353392952 g Z 25 0.0000000000 0.0000000000 0.3353392952 0.6199859200 0.3603033103 0.3353392952 Z R Band.kpath> # # MO output # MO.fileout off # on|off num.HOMOs 3 # default=1 num.LUMOs 3 # default=1 MO.Nkpoint 1 # default=1 <MO.kpoint 0.0 0.0 0.0 MO.kpoint> # # DOS and PDOS # Dos.fileout on # on|off, default=off Dos.Erange -10.0 10.0 # default = -20 20 Dos.Kgrid 7 7 12 # default = Kgrid1 Kgrid2 Kgrid3 Voronoi.charge off # on|off, default = off # # output Hamiltonian and overlap # HS.fileout on # on|off, default=off

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