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How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 7:41 am
by shyam
Dear sir,
I want to have a k-spacing of 0.12/angstorm in my mesh. I have a lattice having a=5.10540
b=11.96880
c=5.94120
Alpha=90
Beta=121.2840
Gamma=90
With this information i want to calculate those three numbers for monkhorst pack with k spacing as above spacified 0.12/angstorm.
I am searching for softwares but failed till now.
Please help.
How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 2:03 pm
by admin
When you use 2 1 2 you have 0.10, 0.08, 0.08 sampling of the k-space.
How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 2:34 pm
by shyam
Dear sir,
I want to know general procedure that I can help to others also. I tried this manually for cubic systems. I convert lattice constants into reciprocal lattice constants and then divide by 0.12 to get N1,N2,N3.But this is a complex procedure for crystals other than cubic. This can be done by medeA vasp. But I need a free software. Can you please help me in this case.
How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 2:42 pm
by eariel
Just use the keyword KSPACING
How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 3:32 pm
by shyam
Dear eariel,
Thank you very much for solving my problem. I was focusing totally on making K-points file and was not aware of this type of solution.
How to select N1,N2,N3 in k-point file.
Posted: Mon Dec 23, 2013 3:55 pm
by shyam
One more query i have if you can please solve,
If i have to simulate a surface with vasp then i use N=1 for that particular dimension in kpoint file. How can i use kspacing tag with the surfaces.
How to select N1,N2,N3 in k-point file.
Posted: Tue Jan 07, 2014 11:35 am
by eariel
Probably you have already found the answer. For a surface, you need to use a supercell large enough in the perpendicular direction. If the supercell is large enough, KSPACING will set N=1 in that direction.
If you need a very dense k-point (a low KSPACING), you may not afford to build a sufficiently long supercell. In this case do
grep generate OUTCAR
and you will know the N1 N2 N3 set by vasp. Use these values to set KPOINTS.
Regards
Eduardo