"Cholesky failed" problems new in cp2k 3.0 and trunk versions

Marcella Iannuzzi marci... at gmail.com
Tue Jun 28 13:45:43 UTC 2016

Dear Christian

the problem in your input is that the basis sets are given two times, once 
writing the coefficient directly in the input file and once through the 
basis set file. Hence, you have doubled the basis set functions, but adding 
two times the same functions. Hence the overlap matrix is ill conditioned. 
Just remove one of the two specifications in the input, for every kind, and 
it should work.

I assume that in the older version, the basis set was assigned only once, 
and the other part of the input was ignored.  



On Tuesday, June 28, 2016 at 2:15:49 PM UTC+2, Christian Tuma wrote:
> Dear cp2k developers,
> one of our cp2k users at HLRN (Cray-XC machine) provided me with an MD 
> input (230 atoms - Au slab plus CO molecule) that works flawlessly with 
> cp2k versions 2.4 and 2.6.2, but fails with the recent 3.0 and current 
> trunk versions. Here the error message is
> "Cholesky failed: the matrix is not positive definite or ill-conditioned."
> and appears just before the first SCF iteration. Switching off the 
> preconditioning is a workaround, but then performance is very poor. I have 
> attached all files necessary to reproduce the problem.
> Some technical details: Tried with GCC 6.1 (with Cray's LibSci 16.03.1) 
> and Intel 16.0.3 (with MKL), also in debug mode. Configured and linked 
> against external libraries (ELPA, libint, libxc, libsmm, FFTW3). Always 
> crashes with the 3.0 and trunk versions, no problems with 2.4 and 2.6.2. So 
> the only thing that correlates with the crash is the cp2k release 3.0 and 
> younger, it is certainly not due to the compiler or one of the external 
> libraries ... 
> Now I wonder whether something new was introduced since version 3.0 in the 
> context of the preconditioning which causes the problem. Somebody who can 
> advice?
> Sincerely,
> Christian Tuma
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