Dear Professor Luiz,
Thank you for your response. I have a couple of more questions.
>It gives you the expectation values of the spin operator.
>Simply put, "lsigma = 1,2,3" gives you the three orthogonal components of the
>spin vector.
I'm repeating this just for clarity. So, "lsigma =
On 21/03/2023 19:05, Md. Jahid Hasan Sagor wrote:
from grid_build : error # 1
USPP are not implemented
Would anyone please help me to find out the problem I made?
it is explained in the error message: epsilon.x does not work with USPP
(ultrasoft pseudopotentials)
--
On 22/03/2023 14:50, Chirantan Pramanik wrote:
The problem is when I run multiple optimization jobs for pw.x only one
of them completes and others stop in between at random places without
finishing.
you can run as many pw.x jobs as you want, but you need to set a
different "outdir" for
Dear Paolo,
Thank you for your response,
I was wondering if is QE using internally CPMD.
I am using Piz-Daint QE, and I get this error
Could someone tell me why I get this error?
Is it because QE is calling CPMD for this, and I dont have access to CPMD?
Best
Andres
> On 22 Mar 2023, at
Hi All,
I am using QE for 1.5 years and calculating phonon frequencies for isotopic
molecules. I am using a server in my Institute and I am running jobs in
parallel with mpi enabled through qsub using PBS job scripts. The problem is
when I run multiple optimization jobs for pw.x only one of
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I added the prefix to the source file, worked like a charm.
Thank you, have a nice day
> ** Wed, 22 Mar 2023 14:01:00 +0100 -
On Wed, 2023-03-22 at 13:45 +0100, Matic wrote:
> Hi,
>
> you can add:
>
> prefix "mpirun -np X"
>
> to your pwtk script (where X is the number of processors);
> this can also be specified in your local ~/.pwtk/pwtk.tcl file so
> that you don't have to add it to every script when running on a
Hi,
you can add:
prefix "mpirun -np X"
to your pwtk script (where X is the number of processors);
this can also be specified in your local ~/.pwtk/pwtk.tcl file so that
you don't have to add it to every script when running on a particular
machine
For more details see:
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Hello everyone,
I would like to ask you, if it were possible to use mpirun -np for
parallel computation, while using pwtk script to run my calculations.
Dear Users,
I am interested in conducting a relax calculation while I am applying a finite
homogeneous electric field
Like in this paper
(https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.89.157602)
calculation = 'relax'
etot_conv_thr = 1.00d-05
forc_conv_thr =
After two independent reports of a similar problem, several tests and a
considerable amount of head-scratching, I came to the conclusion that
the problem is no longer present in the development version (to be
released as v.7.2 no later than this week). For more explanations, see
issue
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