<div dir="ltr"><div>Dear Nimali,</div><div><br></div><div>The problem lies in the way you specify your cell parameters. <br></div><div>The keyword SYMMETRY HEXAGONAL in section &FORCE_EVAL &SUBSYS &CELL assumes <em>(a = b ≠ c, α = β = 90°, γ = 60°) </em>(as per the input manual). However, you chose to orient your hexagonal cell along the y axis. It is this clash that results in the rather cryptic error. Consider reorienting your cell; or simply remove the SYMMETRY HEXAGONAL keyword.</div><div><br></div><div>By the way, orthogonal cells, apparently, result in faster calculations. Since you plan to simulate a large system (1200 atoms), you could also consider to transform your hexagonal cell into an orthogonal one.<br></div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 31 May 2019 at 03:12, Nimali Rathnayake <<a href="mailto:nimalira...@gmail.com">nimalira...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Developers,<div><br></div><div>I am trying to do DOS calculations for graphite with d-space 3.35 angstrom and this has 6 layers.</div><div><br></div><div>However, It gave a error which shows below.</div><div><br></div><div><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ Cholesky decompose failed: the matrix is not positive definite or *<br> * | ill-conditioned. *<br> * O/| *<br> * /| | *<br> * / \ fm/cp_fm_cholesky.F:94 *<br> *******************************************************************************<br><br><div>Herewith, I have attached my input file for your reference. Can anyone explain me the reason for this error and suggest a solution to solve this problem?</div><div><br></div><div>I am very grateful for your help.</div>-- <br><div dir="ltr" class="gmail-m_6314509716113249001gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#073763">Thank you,</font></div><div dir="ltr"><font color="#073763"><br></font></div><div><font color="#073763">Best Regards,</font></div><div><font color="#073763"><br></font></div><div><font color="#073763">Nimali</font></div><div dir="ltr"><font color="#073763"><br></font><div><span style="background-color:rgb(255,255,255)"><font color="#674ea7"><br></font></span></div></div></div></div></div></div></div></div></div></div></div>
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