UT theoretical chemistry code forum

Thank you for that explanation. It makes sense now.

Aaron

[quote="dano"]The line in the OUTCAR that can be used to monitor this convergence is:

FORCES: max atom, RMS 0.007235 0.001949
[/quote]

Thank you for the response.

It's still not clear to me where exactly this number is coming from (force max atom). I'm trying to see how all the numbers in ...

I know this has been discussed in previous threads, but it's still not entirely clear to me. When is convergence reached for a NEB calculation?

I have a calculation that converged (EDIFFG = -.1E-1). The following are in one of the OUTCAR files. How do I interpret this?

NEB: forces: par spring ...

Thank you for the information!

I'm trying to calculate the charges of several hydroxyl species, but always get the same answer. Zero charge (+1 net) on the hydroxyl. Something doesn't appear right. Here's the output of methanol (1 O, 2 C, 3-6 H).

# X Y Z VORONOI BADER % MIN DIST ...

[quote="graeme"]Actually, another simple check is to use a program such as vaspview or vmd to visualize the Bader volumes. They should surround each atom, with surfaces roughly bisecting the atomic bonds.[/quote]

Is this described somewhere? I.e. how would one visualize the Bader volumes in ...

[quote="andri"]How are the charge coming out? Are they totally off mark or are the reasonable? [/quote]

Here's a summary of some of my results.


PAW-LDA(s_v) Ti: +2.22 O: -1.11 RMIN: 0.94 RCORE: 1.22
PAW-GGA Ti: +2.62 O: -1.31 RMIN: 0.77 RCORE: 1.48
PAW-GGA(p_v) Ti: +2.31 O: -1.15 RMIN: 0.92 ...

[quote="graeme"]I'm a little surprised that you are seeing many cases in which the distance from the atomic surfaces to the nuclei is within Rcore. [/quote]

I'd like to follow-up on the above discussion. I have been looking at TiO2 and am having problems with my RCORE and minimum Bader distances. I ...