[Pw_forum] On the UPF file format and pseudo-wave function
yukihiro_okuno at fujifilm.co.jp
yukihiro_okuno at fujifilm.co.jp
Thu Nov 20 12:38:46 CET 2008
Dear PWSCF users and developer.
I want to know the detail about UPF file.
In the "pseudo_types" Module in PWSCF program,
there are variables chi, and pswfc, and which means pseudo atomic
wave function and what is the difference between chi and pswfc.
On the pswfc, it seems that if values of pswfc is stored in the
calculation,
there must be the tag " has_wfc = "T" " in UPF file and in the example
UPF file, only paw type potential file include such a tag, and also
there are tag "PP_CHI" which is not written in manual of UPF file format.
chi means pseudo-wave function ?
Sincerely.
Yukihiro Okuno.
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