<div dir="ltr">Dear all,<div>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,</div><div><br></div><div><br></div><div>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         6</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         9</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     task #         5</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>I had gone through the previous FAQ's and it was mentioned that the "angular momentum" and the "approximate occupation" in <b>set_hubbard_l.f90</b> and <b>tabd.f90</b> files. </div><div>I had set the values of hubbard_l = 1 and 2 in <b>set_hubbard_l.f90</b> and hubbard_occ = 1.d0 in <b>tabd.f90 </b>but still the problem persists.</div><div><br></div><div>Could anyone of you suggest me the way of rectifying this problem to run it successfully. </div><div><br></div><div><br></div><div><br></div><div><br></div><div>Thanks & Regards,</div><div>Sai Phani Kumar. V,</div><div>Research Scholar (PhD),</div><div>Quantum and Molecular Engineering Laboratory,</div><div>Department of Chemical Engineering,</div><div>Indian Institute of Technology Kharagpur, </div><div>India-721302.</div></div>