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inconsistent magnetic solutions of bcc Fe
Date: 2019/07/24 17:06
Name: Bin Shao   <bshaonku@outlook.com>

Dear All,

I got inconsistent magnetic solutions of bcc Fe in the primitive cell and in the 2x1x1 supercell. For the primitive cell, it came out with a magnetic solution, but for the 2x1x1 supercell it came out with a nonmagnetic solution. I kept the same Ngrid and Kgrid density in both calculations. The following are the input files I used. I am very confused about this inconsistency. Can someone help me? Thank you in advance!

Best,
Bin Shao

primitive cell
===============================================================================
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name fe
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s2p2d1 Fe_PBE13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.0000 0.0000 0.0000 8.0 6.0
2 Fe 0.5000 0.5000 0.5000 8.0 6.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.7839 0.0000 0.0000
0.0000 2.7839 0.0000
0.0000 0.0000 2.7839
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
#scf.energycutoff 290.0 # default=150 (Ry)
scf.Ngrid 32 32 32
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 11 11 11 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.020 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
=================================================================================

2x1x1 supercell
=================================================================================
#
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name fe211
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0S-s2p2d1 Fe_PBE13S
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 4
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000000 0.000000 0.000000 10.0 4.0
2 Fe 0.500000 0.000000 0.000000 10.0 4.0
3 Fe 0.250000 0.500000 0.500000 10.0 4.0
4 Fe 0.750000 0.500000 0.500000 10.0 4.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.7839 0.0000 0.0000
0.0000 2.7839 0.0000
0.0000 0.0000 2.7839
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization on # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
#scf.energycutoff 290.0 # default=150 (Ry)
scf.Ngrid 64 32 32
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 5 11 11 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.020 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)

=====================================================================================

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Page: [1]

Re: inconsistent magnetic solutions of bcc Fe ( No.1 )
Date: 2019/07/24 17:17
Name: T. Ozaki

Hi,

Setting Atoms.UnitVectors for the 2x1x1 supercell is not correct.
Please check it.

Regards,

TO
メンテ
Re: inconsistent magnetic solutions of bcc Fe ( No.2 )
Date: 2019/07/24 17:51
Name: Bin Shao  <bshaonku@outlook.com>

Dear Prof. T. Ozaki,

Thanks for your reply!

Best,
Bin
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Page: [1]

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