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--- faq:cholesky_decomp_failed [2015/12/14 13:38] – ibethune
+++ faq:cholesky_decomp_failed [2015/12/14 19:54] – oschuett
@@ Line 30: / Line 30: @@
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-This says that CP2K failed to compute a Cholesky decomposition during the construction of the preconditioner for [[:acronyms|OT]].  Most likely, the overlap matrix (S) has become singular (or at least numerically close to singular).  Here are some causes / possible solutions:
+This says that CP2K failed to compute a Cholesky decomposition during the construction of the preconditioner for OT. Most likely, the overlap matrix (S) has become singular (or at least numerically close to singular).  Here are some causes / possible solutions:
   * Try some of the other [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#PRECONDITIONER|PRECONDITIONER]] options, which may prove to be more stable for your system.
   * Decrease the value of [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_EPS_DEFAULT|EPS_DEFAULT]] or [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_EPS_PGF_ORB|EPS_PGF_ORB]], to reduce the amount of numerical noise in the construction of S.
   * Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system.  If the basis set is overcomplete this could result in a singular overlap matrix - try switching to a smaller basis set.