Re: [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
Phone: +43-1-58801-165300
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[Wien] Cholesky error in slab structure

[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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