<div>This problem is often caused by diffuse basis functions, so it might help to change:</div><div>BASIS_SET AUX_FIT cFIT3</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 8, 2025 at 2:04:00 PM UTC+2 Johann Pototschnig wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Cholesky decomposition computes a smaller representation of a tensor, which allows more efficient computations. </div><div><br></div><div>It assumes a positive definite matrix, which, off course, numerically can not be guaranteed. </div><div><br></div><div>It can be switched off, but certain functionalities will not work:</div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.CHOLESKY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html%23CP2K_INPUT.FORCE_EVAL.DFT.SCF.CHOLESKY&source=gmail&ust=1757419442553000&usg=AOvVaw12zYqlJ28xZuMFe-i6wGcG">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.CHOLESKY</a></div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.CHOLESKY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html%23CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.CHOLESKY&source=gmail&ust=1757419442553000&usg=AOvVaw3mQ_8T7pFRkZdk_cIpPD6C">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.OT.CHOLESKY</a></div><div><br></div><div>Most OT preconditioners use it. </div><div><br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 8, 2025 at 11:22:16 AM UTC+2 Dat Ho wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p style="color:rgb(0,0,0)">Dear all,</p><p style="color:rgb(0,0,0)"><br></p><p style="color:rgb(0,0,0)">I am trying to perform ab initio MD simulations on a plain water box containing 512 water molecules using the PW6B95 functional. The same input works flawlessly for smaller boxes containing 64, 128 or 265 molecules, but I can't seem to get it to work for 512 molecules. I always get the error message 'Cholesky decomposition failed'. Can anyone spot an error in the input? Also, what does this error message mean in detail? </p><p style="color:rgb(0,0,0)"><br></p><p style="color:rgb(0,0,0)">Any help would be much appreciated!</p></blockquote></div></blockquote></div>

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