ATKError: inverse(DZMatrix const &) : Could not LU factorize!

[namrata]

hello everyone ,

scf calculation of my two probe system does not converge and gives and error 1 in between the scf output and  scf calculations ends giving error 2.

1]# Pulay mixing inversion failed. Using only last step.

2]ATKError: inverse(DZMatrix const &) : Could not LU factorize!
 

[wring]

The structure is not right. Two atoms may be at the same position.

[zh]

Yes,  the geometry structure of your system may be not reasonable, as said by 'Wring'. You had better check it and see whether some atoms are too close to each other.

[Nordland]

The error #1 can also occur if you are using the undocumented density matrix constraint from ATK 2008.10 and the system has converged to unphysical zero charge state.