Dear all,
I am trying to perform DFT+U calculation for pure lithium ion but the
calculation is getting stopped within few seconds after the submission with
the following error message in the CRASH file,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 6
from set_hubbard_l : error # 1
pseudopotential not yet inserted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 9
from set_hubbard_l : error # 1
pseudopotential not yet inserted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 5
from set_hubbard_l : error # 1
pseudopotential not yet inserted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I had gone through the previous FAQ's and it was mentioned that the
"angular momentum" and the "approximate occupation" in *set_hubbard_l.f90*
and *tabd.f90* files.
I had set the values of hubbard_l = 1 and 2 in *set_hubbard_l.f90* and
hubbard_occ = 1.d0 in *tabd.f90 *but still the problem persists.
Could anyone of you suggest me the way of rectifying this problem to run it
successfully.
Thanks & Regards,
Sai Phani Kumar. V,
Research Scholar (PhD),
Quantum and Molecular Engineering Laboratory,
Department of Chemical Engineering,
Indian Institute of Technology Kharagpur,
India-721302.
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