the Hybrid calculations are VERY expensive.
in solids the expensive Fock step has an inner summation on k-point that
makes it QUADRATIC in the grid dimension used (20*20*20)^2, in your case.
No wonder it does not complete
Things I would do:
- reduce the cutoff to the minimum.
- consider using a NC pseudopential.
- please no gaussian smearing. use 'mv' or 'mp'.
- use larger smearing => smaller k-points set
- read, understand and test the nqx1,nqx2,nqx3 input options
- look for a big machine and use band parallelization to distribute work
load.
HTH
stefano
On 22/06/2016 12:22, Thierry Clette wrote:
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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