[Wien] Cholesky error in slab structure

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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