QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: postnikov on September 12, 2009, 09:03

Title: very strange Total Charge distribution
Post by: postnikov on September 12, 2009, 09:03

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

Title: Re: very strange Total Charge distribution
Post by: Nordland on September 12, 2009, 09:14

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

Title: Re: very strange Total Charge distribution
Post by: postnikov on September 13, 2009, 07:13

Quote from: Nordland on September 12, 2009, 09:14

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.

Title: Re: very strange Total Charge distribution
Post by: Nordland on September 13, 2009, 09:02

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

Title: Re: very strange Total Charge distribution
Post by: zh on September 13, 2009, 10:42

Quote from: Nordland on September 13, 2009, 09:02

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.