[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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