[Pw_forum] LDA_U, species not in the list
vovi47 at yahoo.com
Fri Aug 19 03:25:47 CEST 2011
I am doing LDA+U for a compound (YBCO), which contains Y, Ba. These 2 species are not in the list inset_hubbard_I.f90 and tabd.f90. I added these 2 species in these subroutines. However, when I run, I got the error:
from offset_atom_wfc : error # 2
I appreciate if you could let me know if I need to modify something else in other subroutines and what should I change?
Thank you very much,
University of Houston
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