Error in geometry optimization

[ivan-pikulin]

Hello,

First of all, thank you for this project!

I am trying to run it for the geometry optimization and compare with gfn2 from original xtb. I use this command:

xtb \
  input.xyz \
  --driver "gxtb -grad -c xtbdriver.xyz -p .gxtb -e .eeq -b .basisq" \
  --opt 

I initialize the xtbdriver.xyz as a copy of input.xyz (is this correct?). But the resulting coordinates in xtbopt.xyz significantly differs from original and look meaningless.

May be I do something wrong?

check_gxtb.zip

[thfroitzheim]

Hi,
I think this is a problem with the xtb driver. I can reproduce the error with your input if I use xtbdriver.xyz as the naming for the structure. The driver doesn't seem to overwrite the xyz file. I am no expert on the xtb driver, but for me, it works if you just use coord as the name for the coordinate file. I hope this helps you in practice. I will have a look at the driver to find out why this is the case.

[marcelmbn]

I can also have a look into it later. Maybe something on the xtb side changed.