On Fri, Oct 15, 2021 at 5:49 AM Nikolas Antolin wrote:
>
> Obviously, I will be looking further into this tomorrow but welcome
> suggestions as to flags to loosen the standards interpretation of IntelMPI.
>
Suggestion: check whether the tests provided in FFTXlibs/tests work. Use
the latest devel
Having read the FAQ before posting, this response is approximately what I
expected. Unfortunately, more analysis on my part shows it is very likely
incorrect.
On the same machine built against the same libraries with the exception of
the specific MKL (blacs_openmpi vs blacs_intelmpi) library but w
Dear Pietro
Thank you very much, it works now.
compiling without internet connection is a bit of a pain
It didn't use to be this way... :-o
Best Wishes
Giuseppe
Quoting Pietro Bonfa' :
Dear Giuseppe,
compiling without internet connection is a bit of a pain, but I guess
you were nearly th
Dear Giuseppe,
compiling without internet connection is a bit of a pain, but I guess
you were nearly there. I did
cd QE_ROOT/external/devxlib
tar xzf /path/to/devicexlib-master.tar.gz --strip-components=1 -C .
and the content of 'external/devxlib' looked like this
bck bin config config.log
Dear all
After a successful ./configure, I'm facing a "new" problem in the
compilation of QE 6.8. make tries to find and download some external
libraries, but the machine is not connected to internet and it fails.
I've also tried to download the devicexlib-master.tar.gz archive and
to put
I've had the same issue a few months ago with QE6.7. I've had to switch to CP2K
for this purpose, which is also open source. Note that it's build on a hybrid
approach of Gaussian and plane waves basis sets. For the organic systems I
simulated, 800+ Ry were required with PBE0, Coulomb truncation
The stress converges _very_ slowly with cutoff. The ultimate test for
stress is to compare it with the numerical derivatives of the energy,
computed at a _fixed_ number of plane waves. This has been done more than
once and I am quite sure that the stress is correctly computed. There are
still some
Dear all,
We have started testing the Quantum Espresso implementation of screened
Fock exchange (HSE functional), benchmarking against VASP results (the
input file below).
As a test case, we took simple bulk diamond. If we calculate the energy
as a function of the lattice constant, the resul
Dear Andrii,
> SCF run is fine, file hp.x run gives:
> Index of the second rotated atom= 0
> Error in routine symonpair (1):
> Out of bounds
It is strange that the pw.x codes works fine while you have some issues with
hp.x. These two codes use the same routine symonpair.
