<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear All,</div><div><br></div><div>I am doing LDA+U for a compound (YBCO), which contains Y, Ba. These 2 species are not in the list in<span style="text-decoration: underline;"> </span><span style="text-decoration: underline;"></span>set_hubbard_I.f90 and tabd.f90. I added these 2 species in these subroutines. However, when I run, I got the error:</div><div>from offset_atom_wfc : error # 2<br> wrong offset</div><div><br></div><div>I appreciate if you could let me know if I need to modify something else in other subroutines and what should I change? <br></div><div><br></div><div>Thank you very much,<br></div><div><br></div><div>Vi</div><div>University of Houston<br></div><div><br></div></div></body></html>