[Wannier] The criteria of the converged spread

王舒东 sd.wang000 at 163.com
Mon Jan 2 09:37:35 CET 2017


Dear all,
I am a new user of wanner90. I want to konw what is the the criteria of the converged spread? Or how much the spread reached that we could say it converged. For example, if we have N atoms in a big cell, and every atom has one spread, and the final spread is sum of the N spread for every atom. My question is: th criteria is the final spread must be smaller than a
4 agntrum or each spread of the N atoms smaller than 4?


Thanks!


SD Wang
 IMU, Hohhot, China







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20170102/797625b9/attachment.html>


More information about the Wannier mailing list