Adding a little, my opinion.
If it is a large supercomputer, use whatever mpi they have. Sometimes these
are tuned. Wien2k can use any of them, you just need to tweak the
compilation libraries.
If it is your cluster, I find the Intel mpi to be reliable and easy to use
(and free).
If the supercom
after a year, I am returning to this thread, because I highly need
optimized wien2k, capable of treating very large systems.
a) For parallel installation, is IntelMPI better than an OpenMPI built
with Intel ?
The default parameters of wien2k work with intel-mpi, for open-mpi you
need to ad
Dear all,
after a year, I am returning to this thread, because I highly need optimized
wien2k, capable of treating very large systems.
a) For parallel installation, is IntelMPI better than an OpenMPI built with
Intel ?
b) Is ELPA needed for fast parallel Wien2K ? There is already MKL.
c) Pa
Hi,
you can use either TRIQS as suggested before or DFT+eDMFT:
http://hauleweb.rutgers.edu/tutorials/Overview.html
For me, the DFT+eDMFT was easier to install, but it may depend on the
software you already have on the machine.
Best regards,
Sylwia
W dniu 09.07.2021 05:24, delamora napisał(
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