[CP2K-user] Error: Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.

Yang Liu 3304... at qq.com
Tue Nov 5 12:43:11 UTC 2019


Dear CP2K users,

    I'm trying to run NVT using cp2k, but this error occurred. Could you 
please help me solve this problem? Thank you so much!

    attached with my input and xyz file.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191105/0ebe2170/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H2O_ACAC.xyz
Type: chemical/x-xyz
Size: 10807 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191105/0ebe2170/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nvt.inp
Type: chemical/x-gamess-input
Size: 3471 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191105/0ebe2170/attachment.inp>


More information about the CP2K-user mailing list