UT theoretical chemistry code forum

Dear Wenjie and Graeme,

Using the input file of the test example one the website, I can obtain the identical DOSCAR to the test one. But when I performed similar calculations on a slab model, the results seemed incorrect. The partial DOS of all the surface atoms should be identical (This is indeed the truth if I do a regular DOS calculation). However, the results from the DOS projection in Bader volumes are very different for the surface atoms.

I noted that the test example is a Cu3Pt bulk. So I also perform a similar calculation on a Fe2Ni2 bulk. In that case, I can get reasonable result. So I wonder this code could not accurately deal with the slab model, where a vaccum layer is involved. Have you also test this?

Sincerely,

Fan

Yes, it should work with slab models. It is advisable to use the -vac cutoff with the Bader analysis code to avoid assigning large vacuum regions (with many unoccupied states) to the surface atoms.

graeme wrote :
> Yes, it should work with slab models. It is advisable to use the -vac
> cutoff with the Bader analysis code to avoid assigning large vacuum regions
> (with many unoccupied states) to the surface atoms.

"-vac" option does not work in the lastest Bader code on the website.

Ah, thank you for mentioning this. We'll get that out right away.