OVERLAP_DELTAT

[T deJ]

Dear all,

I would like to inquire about the function of OVERLAP_DELTAT. It appears to do disable most calculation steps. Am I correct in assuming that OVERLAP_DELTAT is meant to be used by a file IO based, external code, that feeds CP2K the two consecutive geometries in one coordinate file?

Best regards,

Tjeerd

[Jürg Hutter]

Hi
this keyword/method is intended to be used with the NewtonX software/interface.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of T deJ <t.f....@gmail.com>
Sent: Friday, October 18, 2024 2:52 PM
To: cp2k
Subject: [CP2K:20780] OVERLAP_DELTAT

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[Zhou Panwang]

Dear Hutter,

I'm interested in how to use OVERLAP_DELTAT in the CP2K-NEWTONX interface. Could you please provide an example input file? Thanks.

Best Regards!