I'm working on Cu2O and using the GGA-PBE calculation I'm not getting the correct band gap, so from other paper references, I'm using GGA+U. The parameters are U=6eV and J=1eV from VASP code, but from elk I cann't find the correct bandgap of it, which is 2.17 eV(experimental). what is wrong in my calculation please guide me.
ELK.IN
tasks
0
xctype
20, 0, 0
dft+u
2 1 : dftu, inpdftu
1 2 0.22049 0.036748 : is, l, U, J
I am not a developer, but from your input file I suspect that you are missing an initial magnetic field for you spinpol=true calculations. I assume CuO is in an AFM state so it would be a good start to use moments inside the MT of copper. As a reference you can check the Fe-AMF example in the magnetism folder of elk.
best,
Eike
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Thank you Eike.
I'm use it as you say but I want to know can we tune the Band gap with the value of U in DFT+U calculation. The band gap is not well when I'm not using the spinpol=true, what is a correct way to calculation, please guide me.
Thank you
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear Developers,
I'm working on Cu2O and using the GGA-PBE calculation I'm not getting the correct band gap, so from other paper references, I'm using GGA+U. The parameters are U=6eV and J=1eV from VASP code, but from elk I cann't find the correct bandgap of it, which is 2.17 eV(experimental). what is wrong in my calculation please guide me.
ELK.IN
tasks
0
xctype
20, 0, 0
dft+u
2 1 : dftu, inpdftu
1 2 0.22049 0.036748 : is, l, U, J
spinpol
.true.
avec
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
scale
8.069241
rgkmax
8.5
lmaxapw
10
gmaxvr
14.0
sppath
'../../../../../species/'
atoms
2 : nspecies
'Cu.in' : spfname
4 : natoms; atposl, bfcmt below
0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.5 0.5 0.0 0.0 0.0
0.5 0.5 0.0 0.0 0.0 0.0
0.5 0.0 0.5 0.0 0.0 0.0
'O.in' : spfname
2 : natoms; atposl, bfcmt below
0.25 0.25 0.25 0.0 0.0 0.0
0.75 0.75 0.75 0.0 0.0 0.0
ngridk
32 32 32
plot1d
3 200 : nvp1d, npp1d
0.5 0.0 0.0 L : vlvp1d
0.0 0.0 0.0 ~G
0.5 0.5 0.0 X
nempty
8
Thank you
Dear Vj,
I am not a developer, but from your input file I suspect that you are missing an initial magnetic field for you spinpol=true calculations. I assume CuO is in an AFM state so it would be a good start to use moments inside the MT of copper. As a reference you can check the Fe-AMF example in the magnetism folder of elk.
best,
Eike
Thank you Eike.
I'm use it as you say but I want to know can we tune the Band gap with the value of U in DFT+U calculation. The band gap is not well when I'm not using the spinpol=true, what is a correct way to calculation, please guide me.
Thank you