Thanks Paolo, I thought I solved this problem: previously I had a number
of "nested" directories for each surface I wanted to relax, i.e Surface3
was inside Surface 2, which was inside Surface 1, and Surface 1 was inside
the master directory. For each directory, I ran relaxation calculations
usi
Hi Lorenzo,
> Restarting this kind of code is always a bit tricky, because it requires
> checking at any point that all output is consistent and has been
> correctly written to disk. In my experience, it is so slow that it is
> preferable to not do restart at all.
In HP there is no restart opti
Restarting this kind of code is always a bit tricky, because it requires
checking at any point that all output is consistent and has been
correctly written to disk. In my experience, it is so slow that it is
preferable to not do restart at all.
What I recommend, is learn (from the examples) ho
> Is it enough to put only max_seconds=341000 in the input file and run it with
> hp.x?
> I used max_seconds=341000 in my input, but my job did not stop smoothly.
> Could any one help me with this?
Try to reduce max_seconds
HTH
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX -
Hello QE users.
My running time cluster is 342000 seconds.
I want to use the max_seconds option in hp.x to resume my calculation
after the running time cluster is finished.
Is it enough to put only max_seconds=341000 in the input file and run it
with hp.x?
I used max_seconds=341000 in my input, b
> I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x
> (qe_6.5) runs without any error for the primitive cell, however the
> "problems computing cholesky" error occurs for running a 2×2×1 supercell
The most likely cause is that you did a mistake in the atomic position
or cell si
Dear all,
I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x
(qe_6.5) runs without any error for the primitive cell, however the
"problems computing cholesky" error occurs for running a 2×2×1 supercell
(This supercell is created for doping):
==
.
.
.
atomic ma
