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how to keep spin direction Date: 2017/08/17 21:58 Name: tata Dear Professor Ozaki, I have a problem with calculations of FM and AFM ground states of Dy-Fe-Fe linear molecule. FM is related to Dy(-)-Fe(+)-Fe(+) spin orientation while AFM to Dy(-)-Fe(+)-Fe(-) one. I am trying to use NC mode however without success, the spin orientation on atomic sites fluctuates during SCF iterations. My question is how to keep initial spin orientation to achieve AFM and FM ground states of considered molecule. Thank you in advance, WBR, tata

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Re: how to keep spin direction ( No.1 ) Date: 2017/08/17 22:00 Name: tata The input file looks like that: DATA.PATH /home/dft/opt/openmx3.8/DFT_DATA13 System.CurrrentDirectory ./ System.Name dff level.of.stdout 1 level.of.fileout 2 Species.Number 2 <Definition.of.Atomic.Species Dy Dy8.0-s2p2d1f1 Dy_CA13_OC Fe Fe6.0S-s2p2d1 Fe_CA13S Definition.of.Atomic.Species> <scf.pcc.opencore Dy -1 Fe 0 scf.pcc.opencore> <Hubbard.U.values # eV Dy 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 3.0 1f 6.0 Fe 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 4.0 Hubbard.U.values> Atoms.Number 3 Atoms.SpeciesAndCoordinates.Unit Ang <Atoms.SpeciesAndCoordinates 1 Dy 0.0 0.0 0.0 3.0 8.0 0 0 0 0 1 on 2 Fe 3.0 0.0 0.0 8.0 6.0 0 0 0 0 1 on 3 Fe 5.0 0.0 0.0 6.0 8.0 0 0 0 0 1 on Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 15 0 0 0 15 0 0 0 15 Atoms.UnitVectors> scf.restart off scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization nc # On|Off scf.Constraint.NC.Spin on # on|on2|off, default=off scf.Constraint.NC.Spin.v 0.2 # default=0.0(eV) scf.Hubbard.U on scf.Hubbard.Occupation dual # onsite|full|dual, default=dual scf.ElectronicTemperature 800.0 # default=300 (K) scf.energycutoff 200 # default=150 (Ry) scf.maxIter 700 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 3 3 3 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.050 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.300 # default=0.40 scf.Mixing.History 60 # default=5 scf.Mixing.StartPulay 30 # default=6 scf.Mixing.EveryPulay 1 scf.criterion 1.0e-4 # default=1.0e-6 (Hartree) Re: how to keep spin direction ( No.2 ) Date: 2017/08/22 11:15 Name: T. Ozaki Hi, There is a description on how the spin direction is constrained at http://www.openmx-square.org/openmx_man3.8/node106.html If you still have questions even after reading the manual, please let us know. Regards, TO

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