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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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Page: [1]

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
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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.
メンテ
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
メンテ
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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Page: [1]

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