ABINIT Discussion Forums

Hello Carsten, I didn't get much further. However, as I have seen, the latest Abinit version supports PAWs prepared for GPAW, which might be very helpful in this context, but I did not yet have the time to test it. If you have any tips, it would be great, if you could share it. Thanks and best regar...

Hello Julien, Thank you very much for your insightful comments. What would you consider a better starting point - would LDA+U be an option? As far as I know, LDA+U works in Abinit with PAW potentials. If this would actually be the method of choice, do you know if there are any PAW potentials availab...

Dear all, When trying to run a GW calculation, I obtain a segmentation fault during the perturbative calculation step. My input file is attached and the output of the log file is: [...] cohsex_me.F90:477:COMMENT Reading q-slices from file. Slower but less memory. -P-0000 reading q-slice correspondin...

Hello David,

Many thanks for your help!

I have used the options you suggested, but nevertheless I obtain a negative band gap when using cg instead of the diagonlization. The only difference in the input is the kssform option.

Do you have any idea what could go wrong?

Thanks again,
Sabine

Hello, Thanks for your comment, David. Unfortunately, I have still some problems and would be very grateful for any comments or suggestions: ⋅ kssform: I have difficulties to understand why I do not obtain the same results for kssform=1 and kssform=3. In case of InAs, the deviations are ra...

Dear David, Thanks a lot for your helpful comments! I have done some test calculations and would like to ask now a few questions. Please see below. 1. Generate your KSS file with the number of bands you want for the calculation of the screening and sigma : nbandkss 100 (I suspect that you have only ...

Dear Professor Zwanziger, Thank you very much for your quick response! I had performed some convergence studies indeed: 1. Increasing ecut to ~22 H (600 eV) or ~33 H (900 eV) had only minor influence on the band gap: 0.068 eV (11 H) vs. 0.075 eV (for both 22 H and 33 H). However, concerning the abso...

Hello, I would like to calculated the band gap of InAs. Since it is known that standard DFT underestimates the band gap, I am running GW calculations (LDA, FHI psps, screened exchange). Nevertheless, the band gap is still too small compared to literature data: 0.091 eV (300 eV, 4x4x4 k-point grid) v...