[CP2K-user] [CP2K:22070] Cell optimisation of Heterostructure
'Rashmi Brahma' via cp2k
cp2k at googlegroups.com
Fri Jan 30 06:36:15 UTC 2026
I want to perform a spin-polarised cell optimisation calculation using
DZVP-MOLOPT-SR-GTH and PBE-D2. What are the parameters that needs to be
included in the input file? I have a heterostructure where I have removed
periodicty along X and Y direction and put of vacuum of about 15 angstroms
in the z direction.
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