Localized Crystalline Orbitals

[Chhatra]

Dear User!

Could someone please help me understand what the number ‘67 501’ in the INPUT section is used for?
NEWK
3 3
1 1
67 501
LOCALI
END
ORBITALS
Corundum-CMOs
1
1
END
EN

Thank you

[GiacomoAmbrogio]

Hi Chhatra,
the last 1 in the second line of the NEWK input

NEWK
3 3
1 1  <--- this one
67 501
...

is the number of printing options to switch on (as stated in the manual).

Thus, the following line contains the number of the print option (67: eigenvectors of the Fock - see the LPRINT appendix in the manual) and the value of that print option (501: number of vectors to print)

[Chhatra]

Thank you for your reply—it has been very helpful.

I am currently trying to obtain the crystalline orbitals for a 7×7 supercell of MXene with a dye adsorbed on it. However, the generated .molden file for just gamma point is quite large (around 1.4 GB). I have attempted to open it using Jmol, even allocating up to 40 GB of RAM, but it still does not load.

Could you please advise on how to proceed with handling or visualizing such a large file?

[GiacomoAmbrogio]

Dear Chhatra,

Unfortunately, I am not aware of a direct way to reduce the file size generated by the ORBITAL option in the properties module.

As a possible workaround, you might consider reducing the system size if feasible. Another option could be to post-process the output to extract only the relevant information before visualization.

I hope this helps.

[Chhatra]

Thankyou so much for your guidance. I will try!