ABINIT Discussion Forums

Hi, I am studying a big system and, after more than 300 steps, I decided to stop the calculation (putting the abinit.exit file in the work directory) because we have limited time in our cluster. Convergence was 5.0E-06, still far from the desired value (1.0E-8), so I restarted the job with the WFK f...

Hi, Trying to understand the .psp8 format, I realized that there are more than one projector per angular momentum, regardless of the value of l (C has 2 projector for l=0, 2 for l=1...). So this number of projectors is not related with the magnetic quantum number (otherwise, for l=0, nproj should be...