[CP2K-user] [CP2K:20005] Error while using annealing function

[Jürg Hutter]

Hi

1) equilibrate your system at the initial temperature
     using the NVT ensemble and some strong thermostat (or rescaling)
     Don't ever use STRESS_TENSOR NUMERICAL.
      If you don't need the stress tensor (e.g. NVE) don't calculate it.
      If you need it (e.g. NPT) use ANALYTICAL always.
2) start annealing from equilibrated system. If you want to keep the
    volume constant, still use NVT.

OT is fine, but use DIIS for the production run (may not work for initialization).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yibo Wang (Seeker) <yibowang333 at gmail.com>
Sent: Wednesday, March 6, 2024 8:00 AM
To: cp2k
Subject: [CP2K:20003] Error while using annealing function

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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