[CP2K-user] [CP2K:15153] Large number of SCFs after optimization step

Krack Matthias (PSI) matthi... at psi.ch
Mon Apr 19 20:43:23 UTC 2021


Hello Lucas

Did you try already BFGS instead of LBFGS as OPTIMIZER? LBFGS can get “stuck” when the PES is very flat.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Lucas Bandeira
Gesendet: Montag, 19. April 2021 20:56
An: cp... at googlegroups.com
Betreff: [CP2K:15153] Large number of SCFs after optimization step

Dear cp2k group,

I am performing some calculations to find the lattice parameter of Cu. I have noted that there is a moment at which the cell optimization stops and a large number of SCF calculations start. The cell optimization stops, but it has not converged. Find attached the input I used in this calculation and the output printed. Exactly, what is happening is that only six cell optimizations are performed (with no convergence). After the last one, a large number of SCFs start. Can somebody help me to solve this problem?

Yours sincerely,

Lucas Bandeira
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