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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)

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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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