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Dear all,

I am performing a band calculation (iscf=-2) of 170 bands with PAW pseudopotentials, starting from a density calculated in a previous SCF calculation. The eigenvalues corresponding to all the K points are calculated, but when the mean kinetic energies of the last K point are being written, the process stops without writing any warning or error.

I have performed the same calculation with PAW pseudopotentials for a simpler system and the process runs correctly. My system has a lot of electrons in the unit cell, so I need to compute many bands (that is why I do not perform the calculation with Norm-Conserving PPs).

Does anyone know which can be the reason of stopping the process? Any recommendation?

Thank you!

Dear Nahasamapetilah,
It is hard to say what's the problem without any error message... I would suspect you don't have enough RAM memory if this was working for smaller system. Did you check how much memory your calculation is using?
All the best,
Eric

Dear Ebousquet,

First of all, thank you for your help. I have checked the use of memory: it says that the process should use less than 3733.193 Mbytes. At this moment, without being running the calculation, there are more or less 3 Gbytes free. I think that the problem is the memory, as you suggested.

Thank you very much for your help. It has been very useful.