ABINIT Discussion Forums

okay thanks, Im now trying to perform calculations using the gw method instead. Actually can you help me understand something: As far as I know from litterature on DFT, it is a theory for calculating the ground state properties of the system. The Kohn sham energies and orbitals have no physical mean...

I have now achieved the following plot of the band structure. Unfortunately it does not look at all like in this article (m), where they calculate InAs wurtzite band structure in the GW approach. Do you have any idea how that might be? Have I done something wrong in my program? #Bulk InAs wurtzite #...

I have now achieved the following plot of the band structure. Unfortunately it does not look at all like in this article (m), where they calculate InAs wurtzite band structure in the GW approach. Do you have any idea how that might be? Have I done something wrong in my program? #Bulk InAs wurtzite #...

I have now managed to generate the band structure for InAs, which was the end goal. However it seems that the wavefunctions do not converge and I end up with the plot below with alot of fringes in the band structure. I have made a convergence study with respect to the lattice parameter so I am not s...

I have now managed to generate the band structure for InAs, which was the end goal. However it seems that the wavefunctions do not converge and I end up with the plot below with alot of fringes in the band structure. I have made a convergence study with respect to the lattice parameter so I am not s...

I think the problem was that I was using the wrong lattice parameter. I have now found the optimal lattice parameter for GaAs wurtzite and got the following band structure plot. Does this look realistic?

okay but what can I do if the problem wont seem to converge? I ran 50 SFC cycles for the last plot and it seemed to not to converge. The lattice parameter I used for GaAs was one found in litterature. Should I determine it from a convergence study?

I might have used the wrong lattice parameters for GaAs. This plot shows the band structure for the correct lattice parameters and with 50 instead of 10 SFC cycles. It seems the problem does not converge and the band structure end up looking like this. Does anyone have an idea of what might be wrong...

I think it is working now - thanks to both of you. What however troubles is how the band structure plot looks. I have attached it below on, and as you can see it seems to have some sharp edges. At first I thought it was because I chose the wrong symmetry points of the Brillouin zone, but I have now ...

abinit still gives me an error message: message: The symmetry operation number 2 does not preserve vector lengths and angles. The value of the residual is 1.7346E-05. Action : modify rprim, acell and/or symrel so that vector lengths and angles are preserved. Beware, the tolerance on symmetry operati...

Okay as far as I can tell the wyckoff positions of the atomic positions: 2/3 1/3 3/8 1/3 2/3 7/8 2/3 1/3 0 1/3 2/3 1/2 Are all generated by the wyckoff positions 2b. What I don't understand is this: As far as I can see 2b will generate mirror atoms according to 1/3,2/3,z) -> (2/3,1/3,z+1/2) So shoul...

so as far as I can tell I should set brvltt=1 since this constructs the primitive cell from the space group. Also I should set spgroup 186 of course. About natrd I am not sure. You say natrd is the minimum number of site symmetries for space group 186 - how do I find this? I have plugged in spgroup ...

hmm I think my problem is that when I save the pseudopotential file it messes up the format. It saves it as a .txt document and when I open it I can see that the text format is completely messed up. How do you save it to your computer? Is it because I am using windows, and I should use linux instead...

but according no your advice, should I simply take:
spgroup 186
natrd 4
Is that enough information? It doesn't seem to work for me.
Edit: as you said I should also specify the Wyckoff positions for the atoms, right? How do I find these for wurtzite?

okay I will try to do that. I also tried to use: angdeg 90 90 120 spgroup 186 But that also gave an error: Chksymbreak=1 . It has been observed that the k point grid is not symmetric : for the symmetry number 2 with symrc1= 0 1 0 -1 1 0 0 0 1 the symmetric of the k point number 166 with components 1...

I'm trying to simulate the band structure for GaAs in the wurtzite structure, but there are some problems. My code is a modified version of the tutorial script for silicon: # Bulk GaAs wurtzite # # Computation of the band structure. # First, a SCF density computation, then a non-SCF band structure c...

hmm i Think abinit does not recognize the file format for the generated pseudopotential file. If I generate it using your link the format is .psp8 ... is that a valid format? maybe Im failing to save it the right way.

It doesn't seem like abinit will recognize the Pseudopotential file generated by http://www.pseudo-dojo.org/dojoauto.html?atom=In. The format is .pspn8, which I can save as a text document. Am I doing it wrong?
I choose Indium in the list of element and select In-d.out and click download 'psp8' file.

thanks for the answers, though I might need a little more help. Say I download pseudopotentials for In and As from m. How do I tell my in file to use these for the calculation of the band structure? I remember in the tutorial for Si there was a line in the tbase3_x file, which specified ../../../Psp...

Hi all, I am new to Abinit and have over the past few days been trying to simulate the band structure for bulk InAs. However it seems, that you have many choices for which Pseudopotentials to use. First I tried using the one that was used for bulk Si in the tutorial exercises, but that did not work,...