<div dir="ltr">Dear Zhang,<div><br></div><div>    I tried EPS_DEFAULT 1e-12, 1e-14 and 1e-17, all failed. Until now, only if I used a larger box, this problem can be solved.</div><div><br></div><div>    Thanks a lot!</div><div>    Yang<br><br>On Wednesday, November 6, 2019 at 2:12:03 PM UTC+9, zhan...@126.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="auto">no,  it's eps_default.  eps_scf 1e-6 is also recommend. <br></div><div style="line-height:1.5"><br><br>-------- Original message --------<br>From: Yang Liu <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="BxrjQY3mAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">33...@qq.com</a>><br>Date: Tue, Nov 5, 2019, 23:43<br>To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="BxrjQY3mAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>Subject: [CP2K:12468] Re: Error: Cholesky decompose failed: the matrix is not<br> positive definite or ill-conditioned.<br><blockquote><div dir="ltr">Dear Zhang,<div><br></div><div>    thanks for your suggestion. I tried EPS_SCF value 1e-12, but the same error occurred.</div><div> </div><div>    All the best,</div><div>    Yang</div><div><br>On Wednesday, November 6, 2019 at 11:00:34 AM UTC+9, Yingchun Zhang wrote:<blockquote style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">You can also try to set EPS_DEFAULT to a smaller value, the default is 1e-10, you can try 1e-12</div></blockquote></div></div>

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