About the PDOS by cp2k

saner zhuqua... at gmail.com
Sun Apr 28 10:57:01 CEST 2013


It refers to the first geo_opt step  information.

在 2013年4月22日星期一UTC+8上午7时48分10秒,Jianfeng Jia写道:
>
> 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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