pwscf不能使用超软赝势计算raman

穆跃文 2012-5-7 10:49

PHonon can be used whenever PWscf can be used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. USPP and PAW are not implemented for higher-order response calculations. On Dec 7, 2009, at 24:01 , damien wrote: I wanted to know if, in a nea ...

个人分类: 原理|6859 次阅读|没有评论

pwscf的Raman计算不支持GGA

穆跃文 2012-5-5 20:43

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 ...

个人分类: PWSCF&ABINIT|5577 次阅读|没有评论

PWSCF为什么不能计算金属的Raman光谱

穆跃文 2012-5-5 15:36

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 ...

个人分类: PWSCF&ABINIT|7777 次阅读|没有评论

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