[CP2K-user] [CP2K:21043] UZH vs non-UZH basis sets, SCF convergence

[Thomas Kühne]

Dear Martin Konôpka, 

please set EPS_DEFAULT to at least 1.0E-12 to reach a SCF threshold of 1.0E-7. 
Also, reduce the STEPSIZE parameter within the OT section to e.g. 0.1 when using 
OT in combination with the DIIS minimizer. A good diagnostics is that whenever 
DIIS switches to SD action is needed. Either reduce STEPSIZE, otherwise switch 
from DIIS to CG, followed by changing the preconditioned to FULL_ALL and if even 
that doesn’t work switch to TD instead of OT. 

Greetings, 
Thomas Kühne

> Am 08.01.2025 um 13:25 schrieb Martin Konôpka <konopka2010 at gmail.com>:
> 
> Dear CPMD experts,
> 
> Recently I started to use the UZH-labeled basis sets and pseudopotentials in some of my calculations. In case of a single oxygen atom I found very difficult to achieve SCF convergence compared to the non-UZH basis set and PP. I guess that the basis set is the source of my difficulties rather then the PP. I was doing the singlet-state calculation (which is not the ground state but that should not matter). I attach my input and output files (see especially cp2k.out_UZH) and would be grateful for any advice or notification if I am doing something wrong.  Are there some general recommendations regarding the use of the UZH-labeled basis sets and PPs?
> 
> Best regards
> Martin Konôpka.
> 
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> <cp2k.inp_UZH><cp2k.out_UZH><cp2k.out_non-UZH><cp2k.inp_non-UZH>

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