Error on calculating the single point energy of graphene sheet.

[haobamkisan]

I tried to obtain the single-point energy of a complex consisting of a graphene sheet and an organic molecule. When I performed the calculation, the following errors occurred:

[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 command used in the calculation is
xtb GC.pdb --gfn 2 --sp > output

The complex coordinate is attached and extracted from the paper J. Am. Chem. Soc. 2024, 146, 2986−2996:
coordinate.zip

Thanks

[haneug]

Graphene sheets have small HOMO-LUMO gaps, which can make SCF convergence challenging. To overcome this, you can:

1. Increase Electronic Temperature: Adjust --etemp to 5000 to help stabilize convergence.
2. Enable Implicit Solvation: Use implicit solvation with GBSA (e.g., --gbsa water) to stabilize the electronic structure.
3. Try Alternative Methods without SCF: Consider using GFN0-xTB or GFN-FF, they may be sufficient for your needs.

[haobamkisan]

Now it is working fine. Thank you, @haneug and @marcelmbn