[CP2K-user] [CP2K:21141] Graphene nano stripe (GNS) optimisation

[Jürg Hutter]

Hi
I don't have time to look closer into your problem but a quick inspection of the input file shows a major problem in your definition for the k-points.
The Wavefunction REAL option should not be used in you case, as the correct
WFN for a MP Grid of 1 1 8 will have complex wavefunctions.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Giuseppe Zollo <1saqquara at gmail.com>
Sent: Tuesday, February 11, 2025 12:15 PM
To: cp2k
Subject: [CP2K:21135] Graphene nano stripe (GNS) optimisation

Dear All,
I've been working for long time with QE.
Now I'm trying to get some results with CP2K (I'm new of this nice code).
A problem seems to arise for an edge patterned GNS I'm interested in. I hope to get some results with hybrid functionals that is very hard to obtain with plane waves as the unit cell is large.
I get easy convergence only by using kpoints (no other attempt has been successful) and full periodic system (partial periodicity does not converge and system without kpoints and two unit cells along the stripe does not converge as well).
But the point Is that the structure, that I know is stable from plane waves QE calculations, is completely destroyed after few optimisation steps.
Maybe I'm missing something.
Here I attach input, output and optimisation coordinates
Any help will be appreciated,
Regards


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