QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: wring on January 9, 2009, 09:30
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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!
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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.
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It was discussed before,
http://quantumwise.com/forum/index.php?topic=38.0