QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: namrata on December 23, 2009, 12:56

Title: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Post by: namrata on December 23, 2009, 12:56

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!
 

Title: Re: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Post by: wring on December 24, 2009, 01:37

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

Title: Re: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Post by: zh on December 24, 2009, 14:39

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.

Title: Re: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Post by: Nordland on December 24, 2009, 15:57

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.