PAW bands calculation stops writing  [SOLVED]

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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Nahasamapetilah
Posts: 6
Joined: Tue Apr 17, 2018 2:05 pm

PAW bands calculation stops writing

Post by Nahasamapetilah » Tue Apr 17, 2018 2:15 pm

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!

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: PAW bands calculation stops writing  [SOLVED]

Post by ebousquet » Wed Apr 18, 2018 9:47 pm

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

Nahasamapetilah
Posts: 6
Joined: Tue Apr 17, 2018 2:05 pm

Re: PAW bands calculation stops writing

Post by Nahasamapetilah » Thu Apr 19, 2018 2:18 pm

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.

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