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About obtaining PDOS by hybridized orbitals
Date: 2021/11/07 17:44
Name: Takuma Takeda   <takuma.takeda.chem@gmail.com>

Dear OpenMX forum members;

I am trying to extract an orbital information around Fermi level from DOS, by projecting to PDOS.
The calculation system is titanium oxide.
Also, I want to check reproducibility of the Paper(DOI: https://doi.org/10.1088/1361-648X/abacae), in the point of coordinated crystal field.
So, I especially want to obtain information about orbital such as e_g or t_2g.

I thought that there are proper two ways, obtaining by LCAO, or by applying MLWF.
However, I could not determine which one is appropriate, so, I have three questions;
(1) How is to be defined the axial direction of PDOS and MLWF?
For example, "p1" in output command of PDOS stands for px orbital, the user-manual comments, but I could not find which direction corresponds to "x."
Is it OK to understand that global coordination in a calculation system?

(2) In my system, the coordination direction of oxygen around titanium is not parallel to the global coordinate XYZ in the calculation.
In that case, is it better to apply MLWF?

(3) In the user-manual of OpenMX Ver3.9 (MLWF chapter>"General" part,) I could only found "sp3deg", which may stands for e_g orbital, I thought. Is it possible to obtain t_2g or other symmetry ones in MLWF, or by LCAO?

An example Input file is shown below;
=================================================
System.CurrrentDirectory ./
System.Name TIO
level.of.stdout 1
level.of.fileout 1

Species.Number 2
<Definition.of.Atomic.Species #precise
O O6.0-s3p2d2 O_PBE19
Ti Ti7.0-s3p2d2f1 Ti_PBE19
Definition.of.Atomic.Species>

Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
1 Ti 0.1280000000 -0.1280000000 0.0440000000 6.0 6.0
2 Ti 0.8720000000 0.1280000000 0.9560000000 6.0 6.0
3 Ti 0.7786000000 0.2214000000 0.2669000000 6.0 6.0
4 Ti 0.2214000000 -0.2214000000 0.7331000000 6.0 6.0
5 Ti 0.0538000000 -0.0538000000 0.3659000000 6.0 6.0
6 Ti 0.9462000000 0.0538000000 0.6341000000 6.0 6.0
7 O 0.6760000000 0.3240000000 0.0600000000 3.0 3.0
8 O 0.3240000000 -0.3240000000 0.9400000000 3.0 3.0
9 O 0.2410000000 -0.2410000000 0.2450000000 3.0 3.0
10 O 0.7590000000 0.2410000000 0.7550000000 3.0 3.0
11 O 0.5880000000 0.4120000000 0.3450000000 3.0 3.0
12 O 0.4120000000 -0.4120000000 0.6550000000 3.0 3.0
13 O 0.9530000000 0.0470000000 0.1580000000 3.0 3.0
14 O 0.0470000000 -0.0470000000 0.8420000000 3.0 3.0
15 O 0.8660000000 0.1340000000 0.4410000000 3.0 3.0
16 O 0.1340000000 -0.1340000000 0.5590000000 3.0 3.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
4.8760000000 1.9010000000 0.0000000000
-4.8760000000 1.9010000000 0.0000000000
-0.2553995266 0.0000000000 9.4420000000
Atoms.UnitVectors>

scf.XcType GGA-PBE
scf.SpinPolarization off
scf.system.charge 0.00
scf.Hubbard.U off # on|off, default=off
#scf.DFTU.Type 1 # 1:Simplified(Dudarev)|2:General, default=1
#scf.dc.Type sFLL
scf.ElectronicTemperature 300.0
scf.energycutoff 500
scf.maxIter 1000
scf.EigenvalueSolver band
scf.Kgrid 7 7 3
scf.Mixing.Type rmm-diis
scf.Init.Mixing.Weight 0.0010
scf.Min.Mixing.Weight 0.0001
scf.Max.Mixing.Weight 0.3
scf.Mixing.History 30
scf.Mixing.StartPulay 15
scf.Mixing.EveryPulay 1
scf.criterion 3e-6
scf.stress.tensor on
scf.restart on

MD.Type opt
MD.Opt.DIIS.History 3
MD.Opt.StartDIIS 10
MD.Opt.EveryDIIS 200
MD.maxIter 3
MD.TimeStep 1.0
MD.Opt.criterion 1e-3
<MD.Fixed.Cell.Vectors
0 0 1
0 0 1
0 1 0
MD.Fixed.Cell.Vectors>


# DOS

#Dos.fileout on
#Dos.Erange -5.0 5.0
#Dos.Kgrid 28 28 12
#FermiSurfer.fileout on

geoopt.restart on
=================================================
If there is a misunderstanding, It is happy to be commented.
Your Sincerely,
メンテ
Page: [1]

Re: About obtaining PDOS by hybridized orbitals ( No.1 )
Date: 2021/11/07 19:28
Name: Naoya Yamaguchi

Hi,

(1) I remember that the x, y and z-axes of the PAOs and PDOS is the same as the global ones, because PAOs are expanded with the spherical harmonics.

(2) I think that a simple way is the MLWFs, although you might change the basis of orbitals even for the PDOS.

(3) You can set dxy, dxz and dyz-orbitals directly. You can refer to pmCVO.dat and NC_CVO.dat (http://www.openmx-square.org/openmx_man3.9/node145.html).

Regards,
Naoya Yamaguchi
メンテ
Re: About obtaining PDOS by hybridized orbitals ( No.2 )
Date: 2021/11/07 20:10
Name: Takuma Takeda  <takuma.takeda.chem@gmail.com>

Dear Naoya Yamaguchi,

I am grateful to your prompt and clear explanation.
Also, I missed to see the example, thank you for your advice.

I will soon try to run with sample code, and apply to my system.

Regards,
メンテ

Page: [1]

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