Hi All,
I am trying to calculate the density of states of a small
cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation
ran to completion without problems for PBE. My .machines file is listed below.
As the cluster is amorphous and roughly cubic in shap
Hi,
init_hf_lapw executes run_kgenhf_lapw which creates the files
case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz.
So, I don't understand why they are not present in your directory.
Are you sure that init_hf_lapw ran without problems?
Beside this, I really think that you should f
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however,
I ran it from the web interface the first time. I just restarted the
calculation using bash and have confirmed the ibz and fbz files exist.
The reason that I am interested in hybrid mode is that I actually have 96
p
On Tue, 2015-03-03 at 17:09 +0900, Paul Fons wrote:
> Hi I did run init_hf_lapw and I saw no sign of errors upon running it,
> however, I ran it from the web interface the first time. I just
> restarted the calculation using bash and have confirmed the ibz and
> fbz files exist.
> The reason that
I still don't understand why the script run_lapw does not find the ibz and
fbz files. Maybe not related to this, what are you specifying for the
SCRATCH directory? With hybrid functionals it is mandatory to use ./
(the directory of the calculation) for SCRATCH because of the files
case.vectorhf(_o
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