QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Fraenzine on October 6, 2015, 13:02

Title: Numbering of atoms in Viewer
Post by: Fraenzine on October 6, 2015, 13:02

Hello,

When I look at my crystal structure (from VASP CONTACAR or POSCAR), with the viewer, how can I check which numbers the atoms have (as they have in the POSCAR/CONTCAR file)? I would need to know the specific number of some elements from the structure so that I can compare with the OUTCAR files...
Thank you very much!

 8)

Title: Re: Numbering of atoms in Viewer
Post by: Umberto Martinez on October 6, 2015, 13:29

In the Viewer, you can mouse hover the atoms and info about atom type, index, Cartesian and fractional coordinates will be shown.
If you open your structure with the Builders, you can also use the Coordinate Tools->Coordinate List to select specific atoms directly from the coordinate list.
Note that in VNL atom indices start from zero.

Title: Re: Numbering of atoms in Viewer
Post by: Fraenzine on October 14, 2015, 18:54

Hello,

Thanks, yes, that works, I haven't tried that with the hovering before :)

I have another related question though: Can I measure interatomic distances and angles, and if yes, how?

Cheers!

Title: Re: Numbering of atoms in Viewer
Post by: Umberto Martinez on October 15, 2015, 08:19

Sure you can. For direct bonds, you can mouse hover the bond to get more info (in VNL 2015).
Otherwise, from the Builder you can use the coordinate tools->Z-Matrix plugin to get information about distances, angles, dihedral angles of the selected atoms.

http://quantumwise.com/documents/tutorials/latest/BuilderManual/index.html/

Title: Re: Numbering of atoms in Viewer
Post by: Fraenzine on October 16, 2015, 12:57

Ok, thank you  :D