 Re: the DFT+U and the SOC formalism ( No.1 ) |
- Date: 2025/08/21 07:42
- Name: T. Ozaki
- Hi,
The following keyword
scf.Xc.Type
should be
scfXc.Type
I also wonder it might be better scf.energycutoff to be set 300.0,
scf.maxIter to be 300, and scf.Mixing.Type to be set rmm-diish instead.
Regards,
TO
|
| Re: the DFT+U and the SOC formalism ( No.2 ) |
- Date: 2025/08/21 13:24
- Name: Kazume NISHIDATE <nisidate@iwate-u.ac.jp>
- Thank you for the quick response.
I modified the input file according to the suggestion.
I've attached the file for you to look over.
However, the program immediately terminated as before.
> SpinP_switch should be OFF for this exchange functional.
Where I used the Yb's VPS and PAO taken from the page.
https://www.openmx-square.org/vps_pao2004/Yb/index.html
Any suggestions you have would be helpful.
================
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name ybir2zn20
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
DATA.PATH ../DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Yb Yb8.0-s3p2d2f1 Yb_GGA
Ir Ir7.0-s3p2d2f1 Ir_PBE19
Zn Zn6.0H-s3p2d1 Zn_PBE19H
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 46
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Yb 0.125000000 0.125000000 0.125000000 12.0 12.0 0.0 0.0 0.0 0.0 1
2 Yb 0.875000000 0.875000000 0.875000000 12.0 12.0 0.0 0.0 0.0 0.0 1
3 Ir 0.500000000 0.500000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0
4 Ir 0.500000000 0.500000000 0.000000000 7.5 7.5 0.0 0.0 0.0 0.0 0
5 Ir 0.500000000 0.000000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0
6 Ir 0.000000000 0.500000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0
7 Zn 0.326020002 0.326020002 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0
8 Zn 0.673979998 0.673979998 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0
9 Zn 0.326020002 0.326020002 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0
10 Zn 0.673979998 0.673979998 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0
11 Zn 0.791319966 0.056640029 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
12 Zn 0.208680034 0.943359971 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
13 Zn 0.056640029 0.791319966 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
14 Zn 0.943359971 0.208680034 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
15 Zn 0.791319966 0.326020002 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
16 Zn 0.208680034 0.673979998 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
17 Zn 0.056640029 0.326020002 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
18 Zn 0.943359971 0.673979998 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
19 Zn 0.326020002 0.791319966 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0
20 Zn 0.673979998 0.208680034 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0
21 Zn 0.326020002 0.056640029 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0
22 Zn 0.673979998 0.943359971 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0
23 Zn 0.326020002 0.791319966 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
24 Zn 0.673979998 0.208680034 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
25 Zn 0.326020002 0.056640029 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0
26 Zn 0.673979998 0.943359971 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0
27 Zn 0.056640029 0.326020002 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0
28 Zn 0.943359971 0.673979998 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0
29 Zn 0.791319966 0.326020002 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0
30 Zn 0.208680034 0.673979998 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0
31 Zn 0.761700034 0.488299996 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0
32 Zn 0.238299966 0.511700034 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0
33 Zn 0.488299996 0.761700034 0.761699975 10.0 10.0 0.0 0.0 0.0 0.0 0
34 Zn 0.511700034 0.238299966 0.238300025 10.0 10.0 0.0 0.0 0.0 0.0 0
35 Zn 0.488299996 0.761700034 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0
36 Zn 0.511700034 0.238299966 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0
37 Zn 0.761699975 0.488299996 0.761700034 10.0 10.0 0.0 0.0 0.0 0.0 0
38 Zn 0.238300025 0.511700034 0.238299966 10.0 10.0 0.0 0.0 0.0 0.0 0
39 Zn 0.488299996 0.488299996 0.761700034 10.0 10.0 0.0 0.0 0.0 0.0 0
40 Zn 0.511700034 0.511700034 0.238299966 10.0 10.0 0.0 0.0 0.0 0.0 0
41 Zn 0.761700034 0.761699975 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0
42 Zn 0.238299966 0.238300025 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0
43 Zn 0.000000000 0.000000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0
44 Zn 0.000000000 0.000000000 0.500000000 10.0 10.0 0.0 0.0 0.0 0.0 0
45 Zn 0.000000000 0.500000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0
46 Zn 0.500000000 0.000000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 7.0825 7.0825
7.0825 0.000 7.0825
7.0825 7.0825 0.000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scfXc.Type GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.Hubbard.U on # On|Off , default=off
scf.Hubbard.Occupation dual # onsite|full|dual, default=dual
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 7 7 7 # means 4x4x4
scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
<Hubbard.U.values # eV
Yb 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 4.44
Ir 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 0.0
Zn 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>
#
# DOS and LDOS
#
Dos.fileout on # on|off , default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 9 9 9 # default = Kgrid1 Kgrid2 Kgrid3
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 0.01 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
================
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/
 |
| Re: the DFT+U and the SOC formalism ( No.3 ) |
- Date: 2025/08/21 13:55
- Name: T. Ozaki
- Hi,
The correct keyword is
scf.XcType
Regards,
TO
|
| Re: the DFT+U and the SOC formalism ( No.4 ) |
- Date: 2025/08/21 19:18
- Name: Kazume NISHIDATE <nisidate@iwate-u.ac.jp>
- Thank you for your advice.
I had successfully calculated the system.
It took over one hour (OMP_THREADS 2 with np 64) at the LX system of Tohoku University.
I'm so happy to see OpenMX's high performance and its results.
Although the resulting DOS is somewhat different from the reported one.
But it is okay, since it is a different subject.
I attached the corrected input file for reference.
Thank you again. :)
西館数芽
Kazume NISHIDATE Ph.D
Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate@gmail.com, nisidate@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/
==============
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name ybir2zn20
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
DATA.PATH ../DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 3
<Definition.of.Atomic.Species
Yb Yb8.0-s3p2d2f1 Yb_GGA
Ir Ir7.0-s3p2d2f1 Ir_PBE19
Zn Zn6.0H-s3p2d1 Zn_PBE19H
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 46
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates
1 Yb 0.125000000 0.125000000 0.125000000 13.0 11.0 0.0 0.0 0.0 0.0 0 off
2 Yb 0.875000000 0.875000000 0.875000000 13.0 11.0 0.0 0.0 0.0 0.0 0 off
3 Ir 0.500000000 0.500000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0 off
4 Ir 0.500000000 0.500000000 0.000000000 7.5 7.5 0.0 0.0 0.0 0.0 0 off
5 Ir 0.500000000 0.000000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0 off
6 Ir 0.000000000 0.500000000 0.500000000 7.5 7.5 0.0 0.0 0.0 0.0 0 off
7 Zn 0.326020002 0.326020002 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0 off
8 Zn 0.673979998 0.673979998 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
9 Zn 0.326020002 0.326020002 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0 off
10 Zn 0.673979998 0.673979998 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0 off
11 Zn 0.791319966 0.056640029 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
12 Zn 0.208680034 0.943359971 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
13 Zn 0.056640029 0.791319966 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
14 Zn 0.943359971 0.208680034 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
15 Zn 0.791319966 0.326020002 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
16 Zn 0.208680034 0.673979998 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
17 Zn 0.056640029 0.326020002 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
18 Zn 0.943359971 0.673979998 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
19 Zn 0.326020002 0.791319966 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0 off
20 Zn 0.673979998 0.208680034 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0 off
21 Zn 0.326020002 0.056640029 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0 off
22 Zn 0.673979998 0.943359971 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
23 Zn 0.326020002 0.791319966 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
24 Zn 0.673979998 0.208680034 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
25 Zn 0.326020002 0.056640029 0.326020002 10.0 10.0 0.0 0.0 0.0 0.0 0 off
26 Zn 0.673979998 0.943359971 0.673979998 10.0 10.0 0.0 0.0 0.0 0.0 0 off
27 Zn 0.056640029 0.326020002 0.791319966 10.0 10.0 0.0 0.0 0.0 0.0 0 off
28 Zn 0.943359971 0.673979998 0.208680034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
29 Zn 0.791319966 0.326020002 0.056640029 10.0 10.0 0.0 0.0 0.0 0.0 0 off
30 Zn 0.208680034 0.673979998 0.943359971 10.0 10.0 0.0 0.0 0.0 0.0 0 off
31 Zn 0.761700034 0.488299996 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0 off
32 Zn 0.238299966 0.511700034 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
33 Zn 0.488299996 0.761700034 0.761699975 10.0 10.0 0.0 0.0 0.0 0.0 0 off
34 Zn 0.511700034 0.238299966 0.238300025 10.0 10.0 0.0 0.0 0.0 0.0 0 off
35 Zn 0.488299996 0.761700034 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0 off
36 Zn 0.511700034 0.238299966 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
37 Zn 0.761699975 0.488299996 0.761700034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
38 Zn 0.238300025 0.511700034 0.238299966 10.0 10.0 0.0 0.0 0.0 0.0 0 off
39 Zn 0.488299996 0.488299996 0.761700034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
40 Zn 0.511700034 0.511700034 0.238299966 10.0 10.0 0.0 0.0 0.0 0.0 0 off
41 Zn 0.761700034 0.761699975 0.488299996 10.0 10.0 0.0 0.0 0.0 0.0 0 off
42 Zn 0.238299966 0.238300025 0.511700034 10.0 10.0 0.0 0.0 0.0 0.0 0 off
43 Zn 0.000000000 0.000000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0 off
44 Zn 0.000000000 0.000000000 0.500000000 10.0 10.0 0.0 0.0 0.0 0.0 0 off
45 Zn 0.000000000 0.500000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0 off
46 Zn 0.500000000 0.000000000 0.000000000 10.0 10.0 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.000 7.0825 7.0825
7.0825 0.000 7.0825
7.0825 7.0825 0.000
Atoms.UnitVectors>
#
# 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 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 300 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 7 7 7 # means 4x4x4
scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.500 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
<Hubbard.U.values # eV
Yb 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 4.44
Ir 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 0.0
Zn 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0
Hubbard.U.values>
#
# DOS and LDOS
#
Dos.fileout on # on|off , default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 9 9 9 # default = Kgrid1 Kgrid2 Kgrid3
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 0.01 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
==============
|
|
the DFT+U and the SOC formalism