About the PDOS by cp2k
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,
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