[Pw_forum] OPIUM pp *.ncpp files error in pw.x

[Paolo Giannozzi]

明文美 wrote:

>       I am using OPIUM to generate norm conversing pseudopotential for 
> Ga,Ni and Zr, all the input parameters files are download from the 
> website of OPIUM, and I choose to generate the *.ncpp (for PWSCF format) 
> format OPIUM files, however, when I want to do self-consistent 
> calculation with these OPIUM pps by pw.x, the calculate crashed and 
> complained :
>            from read_ncpp : error #         1
>      order of wavefunctions
> I find the complains in /PW/read_ncpp.f90

you also find the explanation there:  the code expects atomic
wavefunctions ordered as s,p,d, .. not sure whether it is really
needed any longer.

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