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Author Topic: What does this error mean?  (Read 2453 times)

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Offline hkuieagle

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What does this error mean?
« 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!
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Offline zh

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Re: What does this error mean?
« Reply #1 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=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.
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Offline hkuieagle

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Re: What does this error mean?
« Reply #2 on: March 19, 2010, 15:34 »
Thx all. I've fixed the problem by modifying the lattice constant.:)
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