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qustion over second variational method Date: 2020/09/22 10:38 Name: Liu Jie   <2642880654@qq.com> Dear Ozaki I have implemented the performance of FePt within the collinear DFT.Then I modified the parameters in accordance with the Openmx mannual as follows: # # File Name # System.CurrrentDirectory ./ System.Name FePt level.of.stdout 1 level.of.fileout 1 DATA.PATH /home/yhk/scirpt/openmx/DFT_DATA19 # # Definition of Atomic Species # Species.Number 2 <Definition.of.Atomic.Species Fe Fe8.0H-s3p2d2 Fe_PBE19H Pt Pt7.0-s2p2d1 Pt_PBE19 Definition.of.Atomic.Species> # # Atoms # Atoms.UnitVectors.Unit Ang <Atoms.UnitVectors 3.85 0.0 0.0 0.0 3.85 0.0 0.0 0.0 3.7707 Atoms.UnitVectors> Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit Frac <Atoms.SpeciesAndCoordinates 1 Fe 0. 0. 0. 9.5 6.5 2 Fe 0.5 0.5 0. 9.5 6.5 3 Pt 0.5 0. 0.5 8.0 8.0 4 Pt 0. 0.5 0.5 8.0 8.0 Atoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization NC # On|Off|NC scf.spinorbit.coupling on # on|off, default=off scf.ElectronicTemperature 800.0 # default=300 (K) scf.energycutoff 200.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 9 9 9 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.2 # default=0.30 scf.Min.Mixing.Weight 0.02 # default=0.001 scf.Max.Mixing.Weight 0.02 # default=0.40 scf.Mixing.History 50 # default=5 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) scf.Constraint.NC.Spin off # on|off, default=off scf.Constraint.NC.Spin.v 0.5 # default=0.0(eV) scf.restart.filename FePt scf.restart c2n scf.Restart.Spin.Angle.Theta 90.0 scf.Restart.Spin.Angle.Phi 0.0 MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH However, the performance remains collinear.And the parameter 'c2n' seems come into no effect. I'm in confusion now. Would you please point out my mistake. Your suggrsstion will be greatly appreciated. Best regards Liu Jie

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Re: qustion over second variational method ( No.1 ) Date: 2020/10/21 17:16 Name: T. Ozaki Hi, Did you successfully trace the following calculations using the designated input files? http://www.openmx-square.org/openmx_man3.9/node114.html I wonder that this must work. Regards, TO Re: qustion over second variational method ( No.2 ) Date: 2020/11/13 10:32 Name: Liu Jie  <2642880654@qq.com> Dear T.Ozaki I am sorry.I have obtaied the correct results.In previous calculation,I set the 'scf.maxiter' inappropriately after scf calculation. When I set the 'scf.maxiter' as 1,I get the correct results. Re: qustion over second variational method ( No.3 ) Date: 2020/11/13 10:39 Name: Liu Jie  <2642880654@qq.com> Dear T.Ozaki I am performing the eletronic transportation. I woder calculate the PDOS in the real space along the transport direction. I wonder if there are keywords controling this calculation. Your suggestion will be greatly appreciated. Best regards, Liu Jie Re: qustion over second variational method ( No.4 ) Date: 2020/11/13 13:45 Name: T. Ozaki Hi, Please take a look at "E. Density of States (DOS)" in http://www.openmx-square.org/openmx_man3.9/node129.html and http://www.openmx-square.org/openmx_man3.9/node69.html Regards, TO

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