Two things:
1) The CPU you have looks interesting. Can you please run and post the
benchmark from the Wien2k page for different omp (and mpi would be good).
It would be good to know what the "Hybrid Core" architecture does with
Wien2k. For mpi elpa is much better -- it can also be better for
Dear All,
I am interested in calculating different types of orbital characters.
When calculating a TMDC of 1T type (space group 164) I experience the
following:
(A). When using regular commands (x lapw2 -band -qtl -up/dn -so) I am
having x swapped with z. Perhaps also other things happen,
Dear Prof. Blaha,
Thank you for comments.
At the moment I have 56 k-points in a big slab of one of the ternary
magnetic 2D materials. Perhaps I can reduce k-points, something to test.
Also now I see that my 56 k-points are compatible with 1:localhost lines
:-)
Also, for now it does not
Dear Wien2k users,
I have a converged solution obtained using HF. Now I
want to plot XANES. Is it right to calculate the same from the converge
solution obtained using HF? Also whether I need to put -hf at any stage as
required for DOS or band structure?
Looking forward to
How many k-points do you have ? (And how many cores in total ?)
The number of lines (8 or 16) needs to be "compatible" with the number
of k-points. I have no experience how the memory-bus of this cpu is and
how "equal" the load is distributed. You need to check the dayfile and
check if eg.
Dear Profs. Blaha, Marks,
Thank you for the information!
Could you give an estimate what could be a possible speed-up when I use
mpi parallelization?
My tests on 36-inequivalent-atom slab so far indicate that there is
nearly no difference between different k-parallel and OMP settings. So
I have no experience for such a CPU with fast and slow cores.
Simply test it out how you get the fastest turnaround for a fixed number
of k-points and different number of processes (should be compatible with
your k-points) and OMP=1-2 (4).
Previously, overloading (using more cores than the
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