[Pw_forum] PBE0 Hybrid functional SCF doesn't complete

[Thierry Clette]

Hello,


I'm a student at the University of Brussels. I use QE 5.2.1.

I'm trying to do a SCF calculation of bulk black Phosphorus, a semiconductor with a small gap. PBE0 seems to be the right method for this, so I use a normcon PBE pseudopotential from the QE site with the option "input-DFT=PBE0". The inputs and outputs are attached.

As you can see in the output, the calculation in itself seems to work, but the process doesn't seem to finish. It seems it can't write to the save. Usually the process never finishes and is killed by time out. In some cases, it is killed for using too much RAM (after the calculation is complete, very strange). Anyway, as it doesn't finish, I can't do band calculations.

Are some of my parameters wrong ?


Thanks in advance


Thierry Clette
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