Author Topic: ATKError: inverse(DZMatrix const &) : Could not LU factorize!  (Read 6759 times)

0 Members and 1 Guest are viewing this topic.

Offline wring

  • Regular QuantumATK user
  • **
  • Posts: 24
  • Reputation: 0
    • View Profile
When I use the 3*3 fcc Au bulk electrode,the calculation of the electrode and equvilatent bulk goes on very well, but the calculation of the two-probe doesn't carry out.It accurs the next error:
raceback (most recent call last):
  File "<string>", line 80, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!

 Why ?
 Thank you for your replies!

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: ATKError: inverse(DZMatrix const &) : Could not LU factorize!
« Reply #1 on: January 9, 2009, 11:07 »
Hey Wring!

I have seen this error in two case - perhaps one of them apply for you:

  • You are using the newest ATK 2008.10 with the density matrix contraint, and all the charges has left the system. Solution: Tweak the parameters to obtain better convergence!

  • The geometry is incorrect at the electrode interfaces, and atoms ends on top of one another in the twoprobe configuration.Solution: Inspect in VNL and adept!

Alternative If you post your script here on the forum or message it to me, I can have a look at it if you need help.

Offline Hasan Sahin

  • Heavy QuantumATK user
  • ***
  • Posts: 44
  • Reputation: 0
    • View Profile