[CP2K-user] [CP2K:10799] Re: Problem in the preconditioner when using UKS

[hut... at chem.uzh.ch]

Hi

with systems that are forced to have such high multiplicity it
is often difficult to find the correct minimum.
In addition I think you should tighten the accuracy. I would
decrease EPS_DEFAULT to 1e-12 or 1e-14 and maybe further increase
the cutoff.
At the end it will also be a good idea to check the orbital energies.

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Daniele Ongari" 
Sent by: cp... at googlegroups.com
Date: 10/03/2018 07:46PM
Subject: [CP2K:10799] Re: Problem in the preconditioner when using UKS


Hi,
here I come with a similar problem for Co-MOF-74 using different settings.
In the legend of the figure:
"diis" is using OT DIIS with 50 inner and 10 outer SCF cycles
"cg" is using OT CG with 2000 inner and no outer SCF cycles


I think the problem is related to the bandgap going close to zero and making the preconditioner to diverge, but this time the energy assumes even lower energies than the final ones. 
Does it makes sense to have a lower energy being DFT not strictly variational, and this should be seen as a merely mathematical mess?

The calculation is converging when I run the OT CG minimization without outer steps: can I consider the final result of this calculation as reliable?

Thanks

Daniele

 


Il giorno mercoledì 19 settembre 2018 12:50:34 UTC+2, Daniele Ongari ha scritto:
Dear CP2K developers, 
I want to report a serious problem with the preconditioner when computing the energy of Fe-MOF-74 with UKS settings.
Long story short the energy goes down, it is close to convergence but then, after recomputing the preconditioner in the outer step it starts to diverge: see the image.






























Now, I attached the input and the output, but I already tried very different settings:
-smearing
-diagonalization without smearing
-different BS
-UKS false (converged, but to a higher energy, forcing the closed shell)
- starting magnetization on metals
- CG minimizer
- lower multiplicity
- 2x and 3x replicated unit cell in the shortest dimension
- lowering ENERGY_GAP to 0.001
These calculation ALL failed (I made 16 attempts in total, changing settings!).

And at the end the only one working (the 17th attempt, ironically the unlucky number for Italians!) was to use CG minimizer with no outer SCF, hence not recomputing the preconditioner. It converged after ~600 inner steps, to:

 HOMO - LUMO gap [eV] :    1.917671
 HOMO - LUMO gap [eV] :    0.235602

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1170.045288008604075

Please let me know what was the problem, if it is a known issue of the preconditioner and how to circumvent it: for the moment I'm using no outer steps to have a robust convergence, but I know that this may cause the convergence to a local miniimum!

Thanks a lot!

Daniele 
PhD candidate, LSMO, EPFL Sion













  
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[attachment "cg.inp" removed by Jürg Hutter/at/UZH]
[attachment "cg.out" removed by Jürg Hutter/at/UZH]
[attachment "diis.inp" removed by Jürg Hutter/at/UZH]
[attachment "diis.out" removed by Jürg Hutter/at/UZH]