[Pw_forum] A¡@question about LDA+U calculation aobut Vanadium ?

[Huiqun Zhou]

Didn't you find an explanation for occ_loc in the source code? It's "the 
total
number of d electrons", so occ_loc for V should be 3.0.

Cheers,

Dr. Huiqun Zhou
@Earth Sciences, Nanjing University, China


----- Original Message ----- 
From: <r95222066 at ntu.edu.tw>
To: <pw_forum at pwscf.org>
Sent: Friday, December 28, 2007 5:57 PM
Subject: [Pw_forum] A¡@question about LDA+U calculation aobut Vanadium ?


> Dear all,
>       I would like to ask a question about the question i encounter
> .I calculated the transition metal element Vanadium "V" about LDA+U
> calculation ,the scf output file show
> --------------------------------------------------------------------
> from tabd : error #         1
>      pseudopotential not yet inserted
> --------------------------------------------------------------------
> I check the pwscf forum ,it suggest me to correct the  tabd.f90 file
> in PW.x code , so I would like to ask what is the "occ_loc" number for
> Vanadium "V" ?
>
> Thanks a lot
>              Bing-hong Chen
>                        Physics department,National Taiwan 
> Unverisity,Taiwan
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