[CP2K-user] [CP2K:19655] metadynamics restart: CHOLESKY

[Victor Volkov]

Dear developers and users:
I wish to ask what to do, 
if using a restart file from a previous metadynamic run 
(updated to inp extension: please, see the attached)
CP2K terminates with a notice

Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned
 ===== Routine Calling Stack ===== 

           10 cp_fm_cholesky_decompose
            9 make_full_inverse_cholesky
            8 make_preconditioner
            7 prepare_preconditioner
            6 init_scf_loop
            5 scf_env_do_scf
            4 qs_energies
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K

I tried to add
CHOLESKY off
into &SCF
but CP2K does ignore and terminates with the same "Cholesky decompose 
failed". 

Also, it is curious that upon a metadynamics run, 
CP2K does not print wfn file updated to metadynamics.
Therefore, to follow the meta-restart file, 
I provide wfn from the preceding thermalisation AIMD.

Would you comment?
Thank you.

With best wishes.
Victor

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