[CP2K-user] [CP2K:18901] From experimental CIF to slab calculation

Léon Luntadila Lufungula Leon.luntadilalufungula at uantwerpen.be
Wed Jun 7 10:18:44 UTC 2023

Dear all,

I want to do slab calculations of anatase (101) TiO2, but I'm a bit unsure 
about the correct methodology to go from an experimental CIF to a slab 
calculation. My current procedure would be as follows:

1) Optimize CUTOFF and REL_CUTOFF using the anatase unit cell from the 
experimental CIF file to make sure that the energies are converged. 
2) Perform CELL_OPT to make sure the calculated lattice parameters are 
close to those observed experimentally.
3) Create a slab from the optimized unit cell (with ASE for example) and 
determine the optimal number of layers, vacuum thickness and the size of 

My questions are the following:
1) Is my procedure correct?
2) Should I include k-point sampling or MULTIPLE_UNIT_CELL in any of the 
steps to get correct energies and lattice parameters?
3) Should I enable KEEP_ANGLES and KEEP_SYMMETRY in the CELL_OPT step?

Thanks in advance!

Kind regards,

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