You did not list the RMTs, so I cannot comment on this part.
You also did not report :DIS for the first 5 cycles.
However, for a complicated structure including metallic Co ?? I would
recommend to pre converge the scf WITHOUT -min first, otherwise the
calculations may diverge. Due to too large charge fluctuations it could
happen that the E-parameters of APWs and LOs get too close leading to
linear dependency.
rm *.bro* *scf
x dstart
vi case.inm change MSR1a to MSR1
run_lapw .... -fc 5 # crude scf without -min
run_lapw -min .....
One more remark: You mentioned Co on your slab ? This must be done
spin-polarized.
Am 24.11.2023 um 10:02 schrieb Natalia Andreeva:
Dear WIEN2k users,
I am trying to perform a calculation on a large LSMO/BTO/Co slab.
I start the calculation with automatically determined RMT values.
At the StructGen stage, I reduce RMT by 5% because I want to perform
force minimization.
I have successfully initialized structure with the command:
init_lapw -hdlo -prec 0n -red 3 -rkmax 5.5 -lvns 5 -numk 0 5 5 1
To minimize the forces, I use MSR1a with some atomic positions fixed.
I run run_lapw -ec 0.005 -cc 0.05 -fc 1 -p –min. After 1-5 execution
cycles SCF is interrupted with an error:
Cholesky INFO = 5974
'SECLR4' - POTRF (Scalapack/LAPACK) failed
What could be a problem?
I tried to decrease or increase RMT or use it in run_lapw, but it does
not help. There are no atoms with the same positions in the case.struct
file.
With Best Regards,
Natalia
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