<div dir="ltr">Dear Win2k users,<br><br> I am trying to calculate a sufficiently large 2x3x15 supercell  based on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I create an oxygen vacancy and a surface. The calculation is successfully initialized with the parameters of atomic spheres equal to Rmt(Ba)=2.30, Rmt(Ti)=1.82, Rmt(O)=1.65. However, when I run the calculation with PBE, iterative diagonalization, an error appears:<br><br>** Error in Parallel LAPW1<br>** LAPW1 STOPPED<br>** check ERROR FILES!<br>Cholesky INFO = 9896<br>'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br><br>I tried to find an answer in WIEN2k's letters – among the suggestions was rerun the calculation after setting other initial electron density parameters (dstart), changing the radii of atomic spheres, and others, but they did not help. What could I do to run this calculation correctly?<br><br><br>Thank you in advance,<br>Best Regards,<br>Natalia<div class="gmail-gA gmail-gt gmail-acV" style="font-size:0.875rem;padding:0px;width:auto;border-bottom-left-radius:0px;border-bottom-right-radius:0px;border-top:none;margin:0px;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><div class="gmail-gB gmail-xu" style="border-top:0px;padding:0px"><div class="gmail-ip gmail-iq" style="clear:both;margin:0px;padding:16px 0px;border-top:none"><div id="gmail-:1l5"><table class="gmail-cf gmail-wS" role="presentation" style="border-collapse:collapse"><tbody><tr><td class="gmail-amq" style="padding:0px 16px;vertical-align:top;width:44px"><img id="gmail-:oo_29" name="gmail-:oo" src="https://lh3.googleusercontent.com/a/ACg8ocIOyRayrBJSUldsmTO9HJh1dtAiQZEqKNIXFjh6kPdWDIt2=s40-p" class="gmail-ajn gmail-bofPge" style="width: 40px; height: 40px; border-radius: 50%; display: block;"></td><td class="gmail-amr" style="padding:0px;width:1052px"><div class="gmail-nr gmail-wR" style="box-sizing:border-box;border-radius:1px;padding:0px;border:none;margin:0px"><div class="gmail-amn" style="color:inherit;height:auto;padding:0px;display:flex;line-height:20px"><div class="gmail-wrsVRe"><div class="gmail-ne2Ple-oshW8e-J9" id="gmail-tt-c162" role="tooltip" aria-hidden="true" style="height:1px;overflow:hidden"><br>Add reaction</div></div></div></div></td></tr></tbody></table></div></div></div></div></div>