John Kendrick wrote: I have recently been looking at calculating Raman scattering intensities at q=0 for organic crystals. I was aware that ultra soft potentials are not supported for the calculation of 3rd order properties. I recently tried ...
前几天使用pwscf计算金属的Raman光谱失败,所以就到Pw_forum上去寻找原因,似乎pwscf只能计算拥有带隙的系统的Raman光谱( they are well defined only for insulators ),它不能处理金属性体系的极化,或者说它处理极化的方法是针对半导体或绝缘体的,不适用于金属性体系。 On Jan 14, 2008, a ...