ABINIT Discussion Forums

David:

Thank you very much for your answer. Now, I understand better how the convergence study has to be done.

Karem

Hello: I have been using ABINIT for a while and one of the important aspects that the tutorial suggests is to check the convergence of tsmear. Well, I did it but I don't know if the values are correct or not. I have a Ti-Pt phase with 17 atoms, triclinic structure. I found that a k-grid of 4x4x4 is ...

Hello David:

Thanks for you answer. Really, I thought the opposite was valid. I will try with less k point, maybe 6x6x6 or 8x8x8 o less?

Sincerely,

Karem Tello

Dear Professor: Thanks for answering me. Actually, ecut is a dataset with ecut=[10:2:20]. About the grid, I did a preliminary calculation with another Ti-Pt phase to obtain the best k-grid, ecut, and tsmear. The conclusion is that k-grid should be 12x12x12 or 14x14x14 (to obtain convergence on ecut)...

Dear Professor: I posted previously about other issues concerning the input file of my problem. My system consist on a Ti-Pt phase with 70 atoms (at some point I have to increase the # of atoms in order to try another atom positions) and a triclinic crystal structure. Today I encounter a problem reg...

Dear Professor: I know that this question will be trivial, but I don't know how to approach it: I want to optimize several crystal structures containing Ti (4 valence electrons) and Pt (10 valence electrons). I am changing the atoms from 16 to 80. How can I calculate the number of bands (nband) appr...

David:

Thank you very much for the answer. I didn't know this issue with the number of processors and the k points. A question regarding this same issue, is it mean that my optimization was wrong, i.e, that the values of total energy are not reliable?

Thanks,

Karem

Hello Professor: I am running ABINIT to find the best ecut and k-grid (on a crystal structure with 16 atoms) to run an new crystal structure optimization with app 100 atoms. I am using 2 nodes (16 processors total) to run the script. But, I encounter a problem: in the log file appears something like...

Hello: I am new to ABINIT and I have some questions about the input and output files. Problem: I have the phase Ti5Pt3 (16 atoms, hexagonal, P63/mcm) and I want to obtain the best cut-off energy and k-grid (dataset) so then I will use this values to expand the crystal structure to 80 atoms (new phas...

I solved the problem. It seems that the software didn't like the name of my input file (too tricky), so I simplified it and it run.

Thanks.

Hello: I am trying to run an optimization for Ti5Pt3 but I have problems reading the pseudopotential file *.hgh (for Ti and Pt) contained in Psps_for_tests/HGH. I tried to simplified the problem running an optimization only for Titanium, but I had the same problem. So, I don't know what the problem ...