[CP2K-user] [CP2K:12951] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence

Krack Matthias (PSI) matthi... at psi.ch
Thu Mar 5 17:27:00 UTC 2020

Hi Min

The electron count is quite poor. I suggest to reduce EPS_FIT, since the soft basis is quite small, however, this might not solve necessarily your convergence problem.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of ??
Sent: Donnerstag, 5. März 2020 16:57
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12951] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence

Dear cp2k experts,

I am doing the single point calcualtions of 3d transition metal oxide, using all electron GAPW method.

When I using preconditioner= FULL_ALL, some cases converge very fast, in several tens of scf cycles, some cases can not converge, the charge distance becoming constant, like this:

grep 'OT CG' waste1/output_75532 |tail

    21 OT CG       0.18E-11    7.3     0.01617359    -29825.8903476335  1.12E-08

    23 OT CG       0.15E-12    7.3     0.01617359    -29825.8903476348 -1.27E-09

    25 OT CG       0.84E-14    7.3     0.01617359    -29825.8903476335  1.25E-09

    27 OT CG       0.34E-13    7.3     0.01617359    -29825.8903476348 -1.34E-09

    29 OT CG       0.67E-13    7.3     0.01617359    -29825.8903476331  1.73E-09

    31 OT CG       0.13E-12    7.3     0.01617359    -29825.8903476329  2.33E-10

    33 OT CG       0.50E-14    7.3     0.01617359    -29825.8903476336 -6.91E-10

    35 OT CG       0.10E-13    7.3     0.01617359    -29825.8903476325  1.05E-09

    37 OT CG       0.40E-13    7.3     0.01617359    -29825.8903476306  1.89E-09

    39 OT CG       0.16E-12    7.3     0.01617359    -29825.8903476311 -4.33E-10

I feel like that it's very strange, because those case have same chemical componment,different space group, all other setup keep the same. (see the attchment)

What is the reason ?

When I use preconditioner= FULL_KINETIC, both cases get converge, but very slow,(several thousand scf cycles).

So it looks like that FULL_ALL can get very fast converge, but sometimes is promatic, how to solve it?



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