QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hkuieagle on March 15, 2010, 14:25

Title: What does this error mean?
Post by: hkuieagle on March 15, 2010, 14:25

Hello,
I got some lines of this error:"# Pulay mixing inversion failed. Using only last step.",when I was calculating the bias of a two probe system with one electrode C and the other Li.
What does it mean? Then does the result I got reliable?
Thanks!

Title: Re: What does this error mean?
Post by: zh on March 16, 2010, 04:35

This kind of error message has also reported by others in this forum. For example, see these threads:
http://quantumwise.com/forum/index.php?topic=481.0 (http://quantumwise.com/forum/index.php?topic=481.0)
http://quantumwise.com/forum/index.php?topic=488.0 (http://quantumwise.com/forum/index.php?topic=488.0)
http://quantumwise.com/forum/index.php?topic=40.0 (http://quantumwise.com/forum/index.php?topic=40.0)

In order to let us find out the exact reason for the problem you have met, you had better provide us your input file and the log file.

Title: Re: What does this error mean?
Post by: hkuieagle on March 19, 2010, 15:34

Thx all. I've fixed the problem by modifying the lattice constant.:)