[CP2K-user] [CP2K:16395] most likely, a bug of CP2K

[windru...@gmail.com]

Dear CP2K developers and users,

Here I report a bug of CP2K (6.1, 7.1, and 8.2), or maybe it's not a bug. 
Any responses and answers to the conversation are appreciated.

Descriptions: 
a) test models: ceria (stoichiometric CeO2)
b) occurring in Geometry optimation or molecular dynamic simulation
c) bug or error: in the first few steps, QS-SCF gives the correct 
wavefunction (no spin population value on Ce atoms that are zero for 
stoichiometric ceria ). But in the further GEO-OPT or MD, QS-SCF suddenly 
needs more SCF-steps to reach convergence and give a completely wrong spin 
on Ce and O atoms (see output file attached). Eventually, the job will die 
due to the SCF-convergence problem or converger to a wrong state.
d) such BUG only exist in the Orthorhombic system, for the Rhombohedron 
there is no such BUG
e) currently, my solution for this bug in the orthorhombic system is to 
restart the calculation without reading wavefunction again and again. The 
QS-OT can obtain the correct wavefunction when it starts SCF from atomic 
guess.

I have been trying to solve this problem by running hundreds of tests in 
which I tried to change so many parameters but I never get it solved.  By 
the way, such BUG only exists in OT methods, it's completely OK for the 
diagonalization method.

Best regards,
YONG

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