I attempted to run a SCF loop using a hybrid functional and have run into some
problems. In my earlier try I had a incorrectly specified .machines file now I
have addressed this problem. I also changed the SCRATCH environment variable to
“./“ so that it points to the main directory for the calc
I attempted to run a SCF loop using a hybrid functional and have run into some
problems. In my earlier try I had a incorrectly specified .machines file now I
have addressed this problem. I also changed the SCRATCH environment variable to
“./“ so that it points to the main directory for the calc
I would like to ask for advice on scaling for the 96 atom amorphous system I am
attempting to use hybrid calculations on. As it states below, my attempts with
a (very) small system showed that the hybrid setup
is functional and that there was a slowdown by a factor of about six between
PBE and
What is the size of aCGT.weighhf? Is it empty?
Also, before continuing further with your big system, it would be
interesting to know if the same problem occurs with a very small system
like MgO (on same machine and in MPI mode).
Anyway, I still think that it is hopeless to apply hybrid functiona
It is very hard to guide you.
I very much doubt that the calculation should be running in lapw1cfor
several days. This should finish in a few minutes (even on a single core).
PS: Did you do a normal PBE calculation for this supercell ??? This should give
you an idea how long it should ru
Very very approximately: one month per SCF iteration. Maybe much much
more. My advise is to give up and use either PBE or another code with
a much faster implementation of hybrid functionals.
On Wed, 25 Mar 2015, FonsPaul wrote:
I would like to ask for advice on scaling for the 96 atom amorpho
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