While calculating band structure of zinc oxide (mesh cutoff- 150Ry, k grid-661, XC functional GGA(PBE) )
I am finding some unwanted band lines in the plot.
I am unable to figure out the cause. Kindly help. The picture of obtained band structure is attached in this query.
Hi,
Could you tell us which unwanted lines are you referring to? Maybe you could share also a reference band structure if you have it.
Having a look at the entire fdf file would be useful as well.
Regards
Hello,
This is the link to a reference article -http://dspace.univ-eloued.dz/bitstream/123456789/2373/1/ELECTRONIC%20AND%20OPTICAL%20PROPERTIES%20OF%20ZnO.pdf
They have used SIESTA for their calculation. I hope this article helps you to see my problem. And I am attaching fdf file in this query.
Hi again,
Since I can put only one media per reply therefore I am giving two more replies with the two other part of fdf files. The first part has been attached in previous reply. The second part is attached in this reply.
I guess there is a third fdf file with include statements. Could you kindly provide also this file?
Hi,
There is no other file accept the ones I have uploaded. I am attaching third part of fdf file again.
For a direct comparison, could you correct the band lines? Gamma - M - K - Gamma - A
Could you try MeshCutoff 300 Ry?
To be on the safe site, could you check the convergence of SCF loop?
Could you check the rest forces are small?
If troubles persist, then provide your pseudo potential files, we will try to get this band structure for you.
So, I tried the things you mentioned.
I am attaching the generated band structure file. the direction of plot is from Gamma- M-K-Gamma-A. I have tried to highlight two points and a line in band structure plot which is bothering me. as I don’t know the source of the error.
The order of rest Forces is around 10’(-6).
The scf loop converged in 11 steps.
I don’t think I can send pseudo potential file as an attachment here as the format to upload a file here doesn’t support its format. So I am attaching the link from where I downloaded the file. Search Pseudopotential Virtual Vault
title of the files are Zn-gga.psf and O-gga.psf
Thank you
Thank you. I will look tomorrow.
One more thing. Could you send or attach siesta’s output?
If there is a problem, then send here
p dot koval at simuneatomistics dot com
Hello,
So I have sent those files to email address mentioned above.
Hoping to hear soon.
This is what I am getting so far.
The input file is below.
Could you try using more k-points along z axis in the BZ sampling?
I also suspect the definition of the k-path should be corrected. It can be tricky to use the reciprocal lattice vectors. First, I would specify BandLinesScale ReciprocalLatticeVectors. We use ASE to define the band path.
SystemName siesta
SystemLabel siesta
DM.MixingWeight 0.1
DM.NumberPulay 3
DM.Tolerance 0.0001
DM.UseSaveDM False
MaxSCFIterations 1000
PAO.BasisType split
%block PDOS.kgrid.Monkhorst.Pack
18 0 0 0.0
0 18 0 0.0
0 0 10 0.0
%endblock PDOS.kgrid.Monkhorst.Pack
%block ProjectedDensityOfStates
-15.0 15.0 0.0600561204393225 1500 eV
%endblock ProjectedDensityOfStates
SCFMustConverge True
Spin non-polarized
XC.functional GGA
XC.authors PBE
MeshCutoff 2721.1386024367243 eV
PAO.EnergyShift 0.1 eV
NumberOfSpecies 2
NumberOfAtoms 4
%block ChemicalSpecieslabel
1 30 Zn.gga.pbe.1
2 8 O.gga.pbe.2
%endblock ChemicalSpecieslabel
%block PAO.Basis
Zn.gga.pbe.1 3
n=3 2 2 E 40 -0.9
5.5 4.0772559
n=4 0 2 E 40 -0.9
10.0 5.2408075
n=4 1 1 E 40 -0.9 Q 1.1872565 .0100000
10.0
O.gga.pbe.2 3
n=2 0 2 E 40 -0.9
5.5 2.4772420
n=2 1 2 E 40 -0.9
6.02252744236 2.3079428
n=2 2 1 E 40 -0.9 Q 7.6631318 .0724687
6.02252744236
%endblock PAO.Basis
LatticeConstant 1.0 Ang
%block LatticeVectors
3.289102554300000 0.000000000000000 0.000000000000000
-1.644551277200000 2.848446367700000 0.000000000000000
0.000000000000000 0.000000000000000 5.306820869400000
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 1.898964302 0.002908138 1
1.644551326 0.949482151 2.656318600 1
0.000000000 1.898964302 2.015328875 2
1.644551326 0.949482151 4.668739309 2
%endblock AtomicCoordinatesAndAtomicSpecies
%block DM.InitSpin
%endblock DM.InitSpin
#KPoint grid
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 4 0.0
%endblock kgrid_Monkhorst_Pack
BandLinesScale ReciprocalLatticeVectors
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%endblock BandPoints
Thank you for this. I Will work on the suggestions you made and revert to you soon with some progress or else query.
Hi,
One more query. Have you used different pseudopotential file or the ones which I sent the link to?
Yes, these are different pseudos. Please, try with ICMAB pseudos.
Okay Thanks for the information