[Pw_forum] Calculating Hubbard U of zinc in ZnO
Shujun Hu
hushujun at mail.sdu.edu.cn
Sat Apr 9 14:54:11 CEST 2005
Dear Drs,
I tried to calculating the Hubbard U of zinc in ZnO using the "standard" pw.x file
but got such error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from set_hubbard_l : error # 1
pseudopotential not yet inserted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I found some discussion about this error in the forum. Maybe the reason is that
elements oxygen and zinc are not included in the table in source files:
set_hubbard_u.f90 and tabd.f90. So I set up the variables as: for zinc
Hubbard_l=2, occ_loc=10 and for oxygen Hubbard_l=1, occ_loc=4. Right or wrong?
Best wishes
Shujun Hu
More information about the Pw_forum
mailing list