Optimization of Bulk and slab
Hanaa Sari
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.
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
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