[CP2K-user] [CP2K:20002] Error while using annealing function

[Yibo Wang (Seeker)]

Dear all,

I currently hope to use the annealing function in CP2K to reduce the system 
temperature. But I had no experience using this function before, so I wrote 
the input file in the attachment with reference to the keywords in the 
manual. However, after only one step of calculation, the following error 
was reported in the output file: Error in diagonalisation. I have the 
following questions and need your valuable help:

1. Does the OT algorithm not support the Annealing function? If this is the 
case, I also tried to use diagonalization for calculation but the 
calculation did not converge. Is there any solution?
2. I unset the thermostat and changed the ensemble to NPE_F according to 
the manual. I want the temperature to decrease while the unit cell remains 
unchanged. Is this setting correct? Furthermore, is a scaling factor of 
0.995 sufficient for general systems?

Thank you for your help.

Regrads,
Yibo

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