ABINIT Discussion Forums

Dear temok, What a coincidence, I've just run into the same problem. I tried to calculate the bandstructure of GaAs, with the pseudopotentials generated with the APE package i got the same "BIG PROBLEM WITH THE SPIN ORBIT IN PSP5NL". All other similar semiconductors (GaSb, InSb etc.) work ...

I tried on abinit 7.6.1, the libXC provided with it (2.0.2) and my gcc is 4.8.1. The libXC tests alone mostly pass (some of them fail but it is expected due to their zero error tolerance), but it's their work together with ABINIT that worries me. Even if you look at tests/libxc/Refs/t09.out you can ...

Dear ABINIT users, Has anyone performed the tests/libxc/Input/t09.in test recently? Since the introduction of the new version of libXC it stopped working. I found that the default "nstep 30" is not enough and it converges after 38 iterations. In real situations with bigger atoms it doesn't...

Dear ABINIT users, I've been using ABINIT for some time now with great success but now I stumbled on a problem. How to calculate band offsets of two semiconductor alloys? I tried to calculate it for an experimentally known situation (GaAs and GaSb) where the difference in Conduction Band energy shou...