optimizing metal oxide cluster meet problem："scf: Self consistent charge iterator did not converge"

[quanquanabc]

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Hi！

I use xtb to optimize metal oxide cluster meet some quetions:

[ERROR] Program stopped due to fatal error -3- Single point calculation terminated -2- xtb_calculator_singlepoint: Electronic structure method terminated -1- scf: Self consistent charge iterator did not converge

The code of compute: xtb --opt --chrg 0 --gfn 1 2.xyz > 2.out

I want to konw why SCF is not converge? Does the magnetism of the system affect the geometry optimization calculation? How to solve this problem?

One of the structure is:

7 Fe -5.47593194 0.32528301 0.00000000 Fe -2.37928176 -1.03313163 0.00000000 Fe 6.85714286 0.00000000 0.00000000 O -4.57335773 -1.29215138 0.00000000 O -14.14285714 -2.00000000 0.00000000 O 9.85714286 3.00000000 0.00000000 O 9.85714286 1.00000000 0.00000000

[haneug]

Hi,

SCF problems are expected for metal oxides, which have not been the focus of the GFN1-xTB development. You can try to increase the temperature of the Fermi-smearing :

xtb 2.xyz --etemp 5000 --gfn 1 > 2.out

Different numbers of unpaired electrons can have an influence but will likely not affect the SCF convergence.

[haneug]

I took a look at the geometry and it is completely broken. You should start from a somewhat reasonable geometry if you want your SCF to converge.