求大神帮助，用HSE06计算，需要注意什么，

你这个应该是软件不支持你所要求的计算。我帮你找到这个关于castep计算限制的说明：

There are limitations on the use of this approach: nonlocal exchange can only be used for insulators using the all-bands minimizer (not density mixing) with the Energy, Geometry Optimization, and TS Search tasks (without cell optimization). It is not compatible with stress, NMR, phonon or polarizability calculations. The formalism cannot be used with mixture atoms or ultrasoft potentials. Note that stress calculations, and hence cell optimization and the Elastic Constants task, are supported for screened exchange versions, sX and sX-LDA, and for the HSE family of functionals.

From: http://www.tcm.phy.cam.ac.uk/cas ... castepsetelecxc.htm，

The formalism cannot be used with mixture atoms or ultrasoft potentials.

而且只支持半导体，不支持金属 nonlocal exchange can only be used for insulators

楼主问题找出来了吗，怎么解决啊 求教