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shudong wang wrote:

> I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I
> have some questions:
> 1.What the wavefunction1-4 should I write?

you should ask this to whoever generated that pseudopotential.
The FHI format does not contain all the info needed to be used
with other codes.

You should in any case know how many valence electrons there
are. Occupancies are used only for starting the calculation
and are not critical. The correct angular momentum is important.
I think it is s,p,d,f, in this order, but no warranty.

> If my converted pp is not precise, how can I solve this? Which
> parameters should I change to enhance the precision??

this is a big question that doesn't have a quick answer.
Please have a look at the atomic_doc/pseudo-gen.pdf file

P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy

11楼: Originally posted by souledge at 2011-09-14 00:38:10:
  分析对了，果然是fhi的赝势本身提供信息太少，所以转化起来很……这封P.Giannozzi的回信估计会比较有用吧：

12楼: Originally posted by 改王之王 at 2011-09-14 19:27:43:
谢谢，看来赝势的转换不比生成容易多少，只能先看看atomic_doc/pseudo-gen.pdf慢慢学习了，就像maillist里面说的It is incomplete but it better than nothing.…………呵呵

13楼: Originally posted by souledge at 2011-09-14 20:20:44:
实在急用，可以试试这几个模守赝势，分别是LDA和PBE的。质量上实在不敢保证，嗯，尽量高的截断能和K点吧~如果是做一下拉曼之类的定性看看趋势，估计没啥问题。

13楼: Originally posted by souledge at 2011-09-14 20:20:44:
实在急用，可以试试这几个模守赝势，分别是LDA和PBE的。质量上实在不敢保证，嗯，尽量高的截断能和K点吧~如果是做一下拉曼之类的定性看看趋势，估计没啥问题。

15楼: Originally posted by 改王之王 at 2011-09-14 21:55:54:
额…………试了试…………算到ph.x的时候提示no elec. filed with metal，不知道是不是赝势的问题，SCF到是能通过…………

17楼: Originally posted by souledge at 2011-10-08 17:32:39:
做了新的Zn和O的PBE的模守赝势，要不要来试试，是不是比你自己转化的那个好啊，话说，100Ry的截断才能勉强的收敛，实在有点过吧～～～～～