QuantumATK > General Questions and Answers
What does this error mean?
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hkuieagle:
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!
zh:
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=488.0
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.
hkuieagle:
Thx all. I've fixed the problem by modifying the lattice constant.:)
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