Geometry Optimisations

Hi Mo,

I believe the correct way to remove an atom while keeping the basis set is to use the GHOSTS keyword (see page 82 of the User manual) instead of ATOMSUBS, without modifying the original basis set.

Could you try that and check if the energy makes sense afterward?

GiacomoAmbrogio Great! It works now! Thanks a lot!

Thank you very much. Now it works without any issue. I was not aware of the necessity to change this parameter as I did not encounter any issue with other calculations I have done due to it being 0 0 0.

Hi Othmen!

I think that you have a problem in the geometry sections of your input files. When dealing with monoclinic structures, only one angle (beta) has to be specified as alfa and gamma are 90 by default, see page 22 of Crystal User's Manual. Furthermore, in input1 the atomic coordinates are missing, while in input2 94 atoms coordinates are written but you specified that 95 atoms are present.

Let me know if you have other problems 🙂

Thank you very much for the detailed explanation—this really helped clarify things for me! The plot and your explanation made it all very clear.

Many thanks for your detailed explanation and for checking the code — that definitely clarifies things. I really appreciate your help!

thank you