On 06/05/2020 22:02, Shivesh Sivakumar wrote:
Nicola,
Sorry to bring up the subject again but I still can't reconcile
something. I understand that 'U' is not universal and not completely
portable between different PPs. But what I find odd is the effect of
'U'. On QE (with NCPP), 'U' seems to
Hello,
I know this was discussed here before, but I still haven’t found a
satisfactory solution. Can someone share a nontrivial working example of an
SCF calculation of a periodic solid with TB09? If I start “from scratch”,
SCF diverges. Previously it was suggested to start from a density
Dear QE users,I wish to know if TB-mBJ implementation is available in QE or not
Best Wishes
Dr. Sohail Ahmad
Assistant Professor
Department of Physics
Faculty of Science, P. O. Box - 9004
King Khalid University
Abha, Saudi Arabia
Yes,
but you have to compile espresso linking manually the libxc library
Then just specify "tb09" in the input_dft parameter inside the
namelist of the input file (in a Plane Wave calculation)
Bests,
Lorenzo
On 07/05/20 14:26, Sohail Ahmad wrote:
Dear QE users,
I wish to know if TB-mBJ
Dear Paulo,
Thank you very much for your reply. I want to do BOMD so I used
electron_dynamics = 'cg'. What is wrong about it?
Yours sincerely,
Zahra
On Thu, May 7, 2020 at 12:01 PM Zahra Nourbakhsh
wrote:
> Dear Lorenzo
>
> Yes, I know many people use cp.x parallel but as I mentioned this
For future reference, I report here the explanation and workaround by
Lorenzo Paulatto that seems to work in this case:
"The phonon code checks if modes are degenerate by symmetrizing a random
matrix and checking if the eigenvalues are the same. For sufficiently large
systems there are going to
Dear Debashrito Deb and QE friends,
MPI is used to run calculations in parallel on multiple
cores/threads/processors or whatsoever. Probably it is only on
cores/processors, I’m not sure.
MPI is usually used in computer clusters and the like. Probably not something
you have easy access to.
MPI
On Thu, May 7, 2020 at 12:02 PM Zahra Nourbakhsh
wrote:
Yes, I know many people use cp.x parallel
>
but not so many use this option:
electron_dynamics = 'cg'
>
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Dear experts,
I am pretty naive to Quantum Espresso and QM/MM calculations. I have
installed the package and I am using Cygwin as the running platform. I
wanted to try the NEB calculations and decided to run the example file.
*But once I was running it I got an error saying, MPI command not found.
Dear Lorenzo
Yes, I know many people use cp.x parallel but as I mentioned this problem
occurs for me when I use version 6.4 and 6.3; for qe-6.1, I don't have this
problem and I don't know about other versions.
Here are some lines of my BOMD calculations using
srun -n 16 cp.x
wrote:
> Dear
On Thu, May 7, 2020 at 12:22 AM Merlin Meheut
wrote:
I am not sure how to implement you solution
>
it is not a "solution", unfortunately: just an empirical observation, based
on many similar reports. Sometimes it is sufficient to make the system
closer to the expected symmetry to see the
I found that for QE version 6.3.0 and 6.4.1, the cp.x command does not
work properly when I run it parallel and increase/decrease the number of
cores. I have run the same input from scratch, but the results are core
dependent!
Hello,
you should provide an example that does not work, and the
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