[Pw_forum] Specify the states to be pseudized

naivebamboo Huang naivebamboo at hotmail.com
Fri Dec 15 06:08:52 CET 2006

Dear Paolo,
   Thanks. I checked the ground state of Bi and thought the "label, 
occupancy" can be
    6S 2
    6P 3
    7S 0
    6D 0
Is the sequence of the input important? I mean, if I input "7S, 0" first in 
the conversion, is the result the same?  (considering fhi may have some 
sequence)  Also, I don't know if FHI input use the same "label, occupancy" 
(it only give the configuration [Xe] 4f14 5d10 6s2 6p3). These are not clear 
in the document about fhi2upf.x .

Yes, 29 valence electron may be too many, does it cause problem except 
efficiency? (some of them are in core state in fact)



>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 17:18:44 +0100
>On Dec 14, 2006, at 15:12 , naivebamboo Huang wrote:
>>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"?
>"5f and 0.0", I guess. The main quantum number is not used, anyway
>>Another choice is "4f , 14" and "5d, 10"?
>29 valence electrons ? wow!
>Paolo Giannozzi, Democritos and University of Udine, Italy
>Pw_forum mailing list
>Pw_forum at pwscf.org

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