[Pw_forum] Specify the states to be pseudized

naivebamboo Huang naivebamboo at hotmail.com
Thu Dec 14 15:12:48 CET 2006

Thanks very much. This is what I chosed. But I saw it required 4 wave 
functions. Can I set the other two "label and occupancy" as "6d and 0.0", 
"6f and 0.0"? Another choice is "4f , 14" and "5d, 10"? I want to reproduce 
the pseudopotential from PHI code and this is why I attached the input file 
for PHI code. Both of the configurations can make the conversion successful. 
But when I check both configurations, there are some NaN in the output 
(energy). So I guess they are not appropriate. Please let me know if I am 

Thanks a lot

Baoling Huang

>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Specify the states to be pseudized
>Date: Thu, 14 Dec 2006 10:52:49 +0100
>On Dec 14, 2006, at 4:27 , naivebamboo Huang wrote:
>>I downloaded the PBE pseudopotential for Bi from abinit website
>>and tried to convert it to UPF format. When I run fhi2upf.x, I was
>>asked to input "label, occupancy" . I don't know how to do that
>>because I know little about the details of pseudopotential.
>but you should know that the Bi atom has [Xe] 4f14 5d10 6s2 6p3
>electronic configuration, so the labels and occupancies of the valence
>states are 6s and 2, 6p and 3, presumably
>>Another related question is how to specify the states to be pseudized
>>in ld1.x
>it is explained in detail in the documentation (atomic_doc/)
>Paolo Giannozzi, Democritos and University of Udine, Italy
>Pw_forum mailing list
>Pw_forum at pwscf.org

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