<div dir="ltr">Dear Sai,<div><br></div><div>try to double-check the changes you did in those routines. If they were consistent with what it was already in there it should work.</div><div><br></div><div>Of course you need to recompile the code after updating the routines.</div><div><br></div><div>Best,</div><div><br></div><div>Matteo</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 12, 2017 at 11:54 AM, Sai Phani <span dir="ltr"><<a href="mailto:sai.phani96@gmail.com" target="_blank">sai.phani96@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%</div><div>     task #         6</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div>     task #         9</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div>     task #         5</div><div>     from set_hubbard_l : error #         1</div><div>     pseudopotential not yet inserted</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</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>
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