标题: 请问含H原子的体系可以用SCAN泛函吗？H的POTCAR文件似乎比其它原子少一些kinetic字段 [打印本页] 作者Author: pupu1616 时间: 2023-7-11 16:10 标题: 请问含H原子的体系可以用SCAN泛函吗？H的POTCAR文件似乎比其它原子少一些kinetic字段 上面是C的POTCAR的kinetic的字段。下面蓝色圈出来的是H原子的POTCAR里，包含kinetic的字段，只有这两行，比C的POTCAR要少，可以用SCAN么。 作者Author: pupu1616 时间: 2023-7-11 16:12
Meta-GGA calculations require POTCAR files that include information on the kinetic energy density of the core-electrons. To check whether a particular POTCAR contains this information, type:
grep kinetic POTCAR
This should yield at least the following lines (for each element on the file):
kinetic energy-density
mkinetic energy-density pseudized
and for PAW datasets with partial core corrections:
kinetic energy density (partial)
到底需要包含几个字段呢作者Author: pupu1616 时间: 2023-7-12 11:12
DD