[Pw_forum] A question about LDA+U calculation aobut Vanadium ?
r95222066 at ntu.edu.tw
r95222066 at ntu.edu.tw
Fri Dec 28 10:57:59 CET 2007
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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