Hi
it works for me (CP2K Trunk version)
Precond_solver : DEFAULT
stepsize : 0.08000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.80E-01 7.1 0.10459074 -83.0126092838 -8.30E+01
2 OT DIIS 0.80E-01 7.0 0.07934045 -85.4719301173 -2.46E+00
3 OT DIIS 0.80E-01 7.3 0.04237559 -86.5088026249 -1.04E+00
4 OT DIIS 0.80E-01 7.3 0.02451275 -87.1588661747 -6.50E-01
5 OT DIIS 0.80E-01 7.3 0.01463005 -87.2604337873 -1.02E-01
6 OT DIIS 0.80E-01 7.3 0.00701148 -87.3511713376 -9.07E-02
7 OT DIIS 0.80E-01 7.3 0.00477888 -87.3692546957 -1.81E-02
8 OT DIIS 0.80E-01 7.3 0.00289219 -87.3773030540 -8.05E-03
This is running your input (removed the tabs and changed the file path).
Sent: Wednesday, July 5, 2023 2:57 PM
To: cp2k
Subject: Re: [CP2K:19064] Unexpected 0D wavelet errors at large vacuum
Just now, I also let CP2K print the atomic coordinates and the cell information so that I could visualize it in VMD to see if perhaps something goes wrong with reading in the structure. However, as you can see below, there is nothing wrong with the structure and there is ample vacuum space for the wavelet solver to work without throwing errors. I really don't understand how these errors occur for a structure which is essentially "over-qualified" for the wavelet method with 10 Å vacuum on all sides... Is this perhaps a bug in the code behind the wavelet solver?
[3mppa-vac-10.png]
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