[交流] 【求助】siesta中fdf文档K点设置

Originally posted by xhsh at 2009-9-7 17:24:
我认为，siesta中DOS不是由能带中的k点计算出来的，尽管由能带可以计算DOS。DOS是由自恰计算中的

%block kgrid_Monkhorst_Pack
1 0 0   0.0
0 1 0   0.0
0 0 20  0.0
%endblock kgrid_Monkhorst_Pack

中 ...

Originally posted by xhsh at 2009-9-8 08:38:
你的表述不清楚。既然你同意“尽管DOS是由自恰计算中的k点计算出来的”，那就OK了，因为你的问题是“DOS与能带图不对应“。

还有，“这只是实空间矢量“，这怎么是实空间矢量？

Originally posted by yjr at 2009-9-8 09:41:

kgrid Monkhorst Pack (data block): Real-space supercell, whose reciprocal unit cell is that
of the k-sampling grid, and grid displacement for each grid coordinate. Specied as an
integer matrix ...