[CP2K-user] [CP2K:20749] Optimization of Bulk and slab

[Krack Matthias]

Hi

in Ru-slab.inp, cell size and atomic positions should match. The slab atoms do not fit into the defined simulation cell. Moreover, the atomic coordinates seem to be not scaled coordinates which typically range between 0 and 1.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hanaa Sari <hanaa.sarimohammed at gmail.com>
Date: Monday, 7 October 2024 at 07:55
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20747] Optimization of Bulk and slab

Dear All,

I am a new user of CP2K.

I am trying to to optimize  Ru(111) bulk and  slab consisiting 4 layers.

   When I run the input file (in attachment) the  only calculation that converge is that of the elementary cell . As soon as I increase  the number of atoms (slab) the calculation do not converge.

  Could someone please point out my mistakes?

 knowing that I am using the version cp2k 2024.1

Thank you.
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