 Re: Problem with runtestCDDF ( No.1 ) |
- Date: 2023/07/07 14:57
- Name: Yung-Ting Lee
- Dear M. Hiraishi,
(1) After checking the examples of optical properties in the "cddf_example" folder, I notice that the reference data of optical calculations were not updated after codes were renewed in 3.9.9 version.
I will check these errors and the reference data again. Thank you very much for your question.
I think that your installation is correct.
(2) Please test a Si example below to make sure whether your optical calculation is correct or not.
Example: An input file of Si crystal (primitive cell) for calculating optical properties.
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#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name si2
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
DATA.PATH /home/ytl/openmx/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Si Si7.0-s2p2d1 Si_PBE19
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 0.000000000000 0.000000000000 0.000000000000 2.0 2.0
2 Si 1.357500000000 1.357500000000 1.357500000000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
0.000000000000 2.715000000000 2.715000000000
2.715000000000 0.000000000000 2.715000000000
2.715000000000 2.715000000000 0.000000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization Off # On|Off|NC
scf.SpinOrbit.Coupling Off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 10 10 10 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.200 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.restart off
scf.fixed.grid 0.00000000000000 0.00000000000000 0.00000000000000
#
# MD or Geometry Optimization
#
MD.Type Nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
HS.fileout off
#
# CDDF
#
CDDF.start on # default = 1 , 1=on , 0=off
CDDF.FWHM 0.05 # default = 0.05 eV
CDDF.maximum_energy 10.0 # default = 10.0 eV
CDDF.minimum_energy 0.0 # default = 0.0 eV
CDDF.frequency.grid.total_number 1000 # default = 10000 grids
CDDF.shift_ChemP 0.0 # default = 0.0 eV
CDDF.Kgrid 30 30 30 # 100 x 100 x 100 k-grid is better
CDDF.approach 0 # default = 0 -> Eq. (1) in Physical Review B 102 (7), 075143 (2020), 1 -> Eq. (A15) in Physical Review B 98 (11), 115115 (2018)
--------------------------------------------------------------------------------------------------------
You can check the result in comparison with the Si crystal's dielectric function (Si2.df_re or Si2.df_im) in " https://sites.google.com/site/ytl821/home/codes?authuser=0 ".
(3) For plotting dielectric function of Si primitive cell by using gnuplot, the commands are listed below.
--------------------------------------------------------------------------------------------------------
p "si2.df_re" u 1:($2+$6+$10)/3 w l lc rgb "#0000FF", "si2.df_im" u 1:($2+$6+$10)/3 w l lc rgb "#FF0000"
pause -1
--------------------------------------------------------------------------------------------------------
Best regards,
Yung-Ting Lee
 |
| Re: Problem with runtestCDDF ( No.2 ) |
- Date: 2023/07/10 10:44
- Name: M. Hiraishi <masatoshi.hiraishi.pn93@vc.ibaraki.ac.jp>
- Dear Lee-san,
Thank you very much for your reply.
I calculated your Si example, and found that my result has some offset to your result (Si2.df_re).
There are about +1 offset below 4eV, and about -1 offset above 4eV.
My result of Si2.df_re is uploaded at "https://drive.google.com/file/d/1TsMH0e46WtR9BeZLJcVxyAh0eMQYZCKH/view?usp=sharing"
Best Regards,
M. Hiraishi
|
| Re: Problem with runtestCDDF ( No.3 ) |
- Date: 2023/07/11 15:48
- Name: Yung-Ting Lee
- Dear M. Hiraishi,
Your result is the same as mine (with k-grid=30x30x30) as shown in " https://drive.google.com/file/d/12pCCBGXZBLWRn4GyhRqRmnFyuJhWE-QN/view?usp=sharing ".
For the complete dielectric function of Si crystal, the dense k-grid is required. The convergence test for k-grid is needed to be checked.
As k-grid increases, the dielectric function of Si crystal is getting smooth and complete.
You can use the k-grid 100x100x100 for calculating dielectric function of Si crystal.
My result for Si crystal with k-grid=100x100x100 can be checked in " https://drive.google.com/file/d/1UAOLDr1_5yb2H3ONsbNonyM-UJd7cmVJ/view?usp=sharing " for your reference.
Best regards,
Yung-Ting Lee
|
| Re: Problem with runtestCDDF ( No.4 ) |
- Date: 2023/07/12 10:22
- Name: M. Hiraishi <masatoshi.hiraishi.pn93@vc.ibaraki.ac.jp>
- Dear Lee-san,
Thank you for the comparison figure of the calculation results.
I also checked the k-grid 100x100x100 and found that my result seems to be the same as your result.
Thank you very much.
Best Regards,
M. Hiraishi
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Problem with runtestCDDF