[CP2K-user] [CP2K:21042] Issue with SCF Calculations During MD Steps in CP2K

[abd el ali el omrani]

Dear cp2k users,

I encountered a strange issue while running CP2K. For each MD step, CP2K
seems to perform multiple converged SCF calculations. I used the same
script successfully for many calculations in the past, but today, I ran
into this issue.

Could you please provide any guidance or suggestions on how to resolve this
problem?

In the attached file there are input and output

Sincerely, Abdelali El OMRANI
********************************
*PhD in materials physics and energy storage,*

Laboratoire des Sciences des Matériaux, Mathématiques et Environnement
(LS2ME)

Faculté Polydisciplinaire de Khouribga Université Sultan Moulay Slimane
Béni Mellal , Maroc.

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