very strange Total Charge distribution

[postnikov]

In my recent calculation, I find  very strange Total Charge in the TWO-Probe calculation as follows:

58 X q = -676246867590.42163 [ s: -987786972840.488, s: -420858427468.273, d(-2): -75775718041.730

[Nordland]

Indeed very strange - my first quess would be that two atoms are placed (or almost) on top on another.

[postnikov]

Indeed very strange - my first quess would be that two atoms are placed (or almost) on top on another.

Thank you for your reply.
The model structure is  carefully checked, and everfthing seems OK.

[Nordland]

Could you share your script or structure? Somethings is quite wrong with the setup, if it gives numbers like this.

[zh]

Somethings is quite wrong with the setup, if it gives numbers like this.

Agree with your point. It is better to compute the nearest neighbour distances of all atoms and check them before executing the self-consistent calculations.