[CP2K-user] Cholesky decompose failed in all-electron calculation with preconditioning

[Daniele Passerone]

Dear community, 


I am running a simulation of a sodium aluminate (NaAlO2) crystal, 
orthorombic, and since I will need to obtain core-level spectroscopy 
results I am running this system with GAPW and all-electron scheme. 


Unfortunately, I keep getting the following error at the very beginning of 
the SCF, using OT or diagonalization, with any preconditioning scheme:


*Cholesky decompose failed: the matrix is not positive definite or 
ill-conditioned. *


I have tried the following basis sets:


OK: 3-21Gx

6-31Gx

6-31Gxx

6-31++Gxx

6-311Gxx

6-311++G2d2p  

6-311++G3df3pd 

OK: Ahlrichs-VDZ

OK: Ahlrichs-VTZ

OK: Ahlrichs-pVDZ

Ahlrichs-TZV

Ahlrichs-pTZV

Roos-ADZ-ANO

Roos-ATZ-ANO


and I get the error for ALL of them excepted the ones preceded by "OK:" in 
the list. 

The error is persisting both slightly randomizing the coordinates or with a 
2x2x2 supercell.


Attached input file and coordinates. Without preconditioning it works, but 
with extremely difficult convergence. A wavefunction from the 
non-preconditioned run can be used as a GUESS, but when preconditioning is 
switched on, the error appears again.


Any help with this is appreciated. Thank you.

Best regards, 


Daniele Passerone



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