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faq:cholesky_decomp_failed

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faq:cholesky_decomp_failed [2015/12/14 20:03]
oschuett
faq:cholesky_decomp_failed [2015/12/14 20:04] (current)
oschuett
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   * Try some of the other [[inp>​FORCE_EVAL/​DFT/​SCF/​OT#​PRECONDITIONER|PRECONDITIONER]] options, which may prove to be more stable for your system.   * Try some of the other [[inp>​FORCE_EVAL/​DFT/​SCF/​OT#​PRECONDITIONER|PRECONDITIONER]] options, which may prove to be more stable for your system.
-  * Decrease the value of [[inp>​FORCE_EVAL/​DFT/​QS#​list_EPS_DEFAULT|EPS_DEFAULT]] or [[inp>​FORCE_EVAL/​DFT/​QS#​list_EPS_PGF_ORB|EPS_PGF_ORB]],​ to reduce the amount of numerical noise in the construction of S.+  * Decrease the value of [[inp>​FORCE_EVAL/​DFT/​QS#​EPS_DEFAULT|EPS_DEFAULT]] or [[inp>​FORCE_EVAL/​DFT/​QS#​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 over-complete this could result in a singular overlap matrix - try switching to a smaller basis set.   * Check carefully that the Basis Set(s) chosen for your calculation are appropriate for the system. ​ If the basis set is over-complete this could result in a singular overlap matrix - try switching to a smaller basis set.
faq/cholesky_decomp_failed.txt ยท Last modified: 2015/12/14 20:04 by oschuett