[Wien] Strategy for a large slab with SP and SOC
pluto
pluto at physics.ucdavis.edu
Fri Jun 16 10:44:26 CEST 2023
Dear All,
I just would like to confirm the step-by-step convergence strategy for
the large slab with SP and SOC (it refers in general to spin-momentum
locked non-magnetic TMDC, but can be any other material).
Is the following correct:
1. Converge without SP and without SOC, and save_lapw e.g. as
CONV_NO_SP_NO_SOC so it can be used in another directory or on another
computer for the next steps
2. Use this as a starting point to converge with SP, and save_lapw as
CONV_W_SP_NO_SOC (one can also restore_lapw in another directory and
start there)
3. Use this as a starting point to converge with SP and with SOC (and
save_lapw to have it for the future)
I often start with step 3 right away, but I think for a really large
system this might be really inefficient.
How does the program know to use the starting density from the previous
step?
Does restore_lapw creates the necessary files when I transfer to the new
directory?
Is -NI or some other setting in run_lapw important here?
At the moment I am using an older cluster with many cores and use
k-parallel. Still didn't manage with MPI, but maybe it is not needed for
what I want because my klist file is typically 50-80 k-points, depending
on the symmetry of the system. I use the QTL program quite a lot so
having it parallellized would sometimes speed the things up a bit for
me.
Best,
Lukasz
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