[Pw_forum] Re: Ga 3d core electrons as valence electrons (fhi2upf)

[Lu Frederic]

Dear Dr. Paolo and PWscf users,

>> I should be noticed that the ouput of PW what they released at the
>> beginning. The fhi2upf/PWscf only suit for lloc = 0, so I change my
>> recipes of  elements(Ga, N) in fhi98PP, just use the defaults. That's
all.

>sorry, I don't understand: is the converter working properly?

Just as I have wrote in previous E-mail, I have solved that problem.
The converter(fhi2upf) is working properly, if someone follows my procedure.

I do never mean the converter(fhi2upf) is not working properly.

I don't know how to use the converter(fhi2upf) at the beginning, there is no
any
document, so I ask for help. But no one provides his process in detail. I
think
no one has experiences to treat Ga 3d as valence electrons with fhi2upf at
this
moment(I am really surprised).

So I share my process, how to use and setting in fhi2upf and fhi98PP,
 and the key just lloc=0 simply.

Best wishes,

Lu Fu-Fa, 09/26/2003