About the PDOS by cp2k
Jianfeng Jia
jjf... at gmail.com
Sun Apr 21 23:48:10 UTC 2013
Hi, everyone,
I was using cp2k to calculate the PDOS of a metal cluster. In the output
file I notice a line of "Projected DOS for atomic kind Au at iteration step
i = 0, E(Fermi) = -0.184889 a.u.". I want to know the mean of "at
interation step i=0". I think it does not refer the first step of SCF,
right?
Jianfeng
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130421/d2ae490b/attachment.htm>
More information about the CP2K-user
mailing list