[CP2K-user] [CP2K:19789] help: Full_kinetic not available for semi-empirical methods

[Jürg Hutter]

Hi

without further information this question cannot be answered.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Alexandria Setiono <stefani.alexandria at gmail.com>
Sent: Wednesday, January 17, 2024 11:39 PM
To: cp2k
Subject: Re: [CP2K:19770] help: Full_kinetic not available for semi-empirical methods

Hi JH,
thank you for the reply! I managed to get it working, however my SE calculations and my DFT calculations takes about the same time for the same structure. I was wondering how to fix this, perhaps maybe some sources that would help? Because I was under the impression that SE is order of magnitudes faster.

Thank you so much once again!
Stefani
On Thursday, January 4, 2024 at 9:36:42 AM UTC Jürg Hutter wrote:
Hi

you need to choose another preconditioner for the OT method.
See
FORCE_EVAL/DFT/SCF/OT/PRECONDITIONER
for options. I would suggest to use
FULL_SINGLE_INVERSE

regards
JH

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Alexandria Setiono <stefani.a... at gmail.com>
Sent: Wednesday, January 3, 2024 12:01 AM
To: cp2k
Subject: [CP2K:19693] help: Full_kinetic not available for semi-empirical methods

Dear CP2K community, I am a first year PhD Student new to CP2K. I am trying to use the Semi Empirical methods to get MD trajectories, however, I was returned with the following error:
'Full_kinetic not available for semi-empirical methods'

I am wondering where I can find further informations about semi-empirical methods on cp2k or a way to fix this error. Any help is welcomed! :)
thank you so much in advance!

Many thanks,
Stefani

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