About the PDOS by cp2k

Jianfeng Jia jjf... at gmail.com
Mon Apr 22 01:48:10 CEST 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
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