我在网上找了一个帖子(http://abinitio.yo2.cn/articles/logder-radius.html)说:
[SIESTA-L] atom program -- logder radius
The number is the radius (in bohr) at which the logarithmic
derivatives of the wave functions are computed. It should be larger
than the maximum rc used for pseudopotential generation, but there is
not a "best value" for it.
看来logder radius只要大于最大的core radii就行了
问题还是如何导出这个赝势,看这个网页的说明(http://www.tddft.org/programs/oc ... hp/Pseudopotentials
)是导出ASCII文件呀!但我导出是空白的,没东西!
【The resulting ASCII file containing the pseudopotential should be saved with the extension .psf.】
哪位同学试一试,可行的话给个回帖,谢谢!