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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

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