[ase-users] how to avoid calculator reset when generating a SumCalculator

[Michael Walter]

Dear Rochus,

Am Mi., 17. März 2021 um 15:01 Uhr schrieb Rochus Schmid via ase-users <
ase-users at listserv.fysik.dtu.dk>:

> dear ase experts,
>
> i am trying to use the SumCalculator from ase.calculators.mixing to add
> dispersion corrections from Stefan Grimmes DFTD4 calculator to a GPaw
> calculator. The problem is that the DFT part converges very slowly. I
> have a restart file with wavefkts and can restart.
>
> so if i do something like this
>
> dft = GPAW('restart.gpw')
> system = dft.get_atoms()
> e_dft = system.get_potential_energy()
>
> all is fine. but then i generate a new calculator like this
>
> d4 = DFTD4(method='pbe')
> sumcalc = SumCalculator([dft, d4], atoms=system)
> e_total = system.get_potential_energy()
>
> then the wavefktd from the dft calculator seems to be reset and starts
> from scratch. how can i prevent this?
>
> i can not see that the reset() method of the mixing calculator is
> directly called, but i assume that in the process of setting the
> SumCalculator, the atoms object is "reattached" to both calculators dft
> and d4, and that attaching a "new" atoms object triggers a reset. this
> makes sense but in my case i know that the atoms are identical and i do
> not want the info from the SCF to be discarded. what can i do to prevent
> this to happen?
>
> i also guess that it might be possible to "update" the wavefunctions
> from the info stored in restart.gpw, but this is probably a question for
> the gpaw-users mailing list.
>
> any help/input highliy appreciated.
>

There is no need for a SumCalculator.
Please see
https://wiki.fysik.dtu.dk/gpaw/documentation/xc/vdwcorrection.html
where the D4_model is applied in the script given.

Regards,
Michael


>
> greetings,
>
>     rochus schmid
>
> --
>
>
> Prof. Dr. Rochus Schmid
> Lehrstuhl für Anorganische Chemie II
> Computational Materials Chemistry Group
> Ruhr-Universität Bochum
> Room NC02/30 (Postbox 9)
> D-44780 Bochum
> Tel.:   ++49(234) 32 24166
> Fax:    ++49(234) 32 14174
> Email: rochus.schmid at rub.de
> http://www.rochusschmid.de
>
> _______________________________________________
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> ase-users at listserv.fysik.dtu.dk
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>


-- 
------------------------------------------
PD Dr Michael Walter
Addresses:
- Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
  Tel.: +49 761 5142 296
- FIT Freiburg Centre for Interactive Materials and Bioinspired
Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
  Tel: +49 761 203 95072
email: Michael.Walter at fmf.uni-freiburg.de
www: http://www.functional-nanosystems.uni-freiburg.de/People/PDWalter/group
publications: http://scholar.google.com/citations?user=vlmryKEAAAAJ&hl=en
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