PBC for Vasp calculator
By default ASE creates surface slab structures and other 2D structures with periodic boundary conditions (PBC) in xy but no PBC in z. Similarly for 1D and 0D systems. This makes troubles when starting Vasp calculator with such structures. The error message is
Calculator setup error: None:1:1 --> prop_opt = Property energy, forces, trajectory ((calculator: calc_opt), (structure: Pd_111_4x4x7_0Hsub_6H2O), (constraints: (constr_Pd_111_4x4x7_0Hsub_6H2O_2bottom_fixatoms, ))) on 76 cores for 0.5 [hours] <--
Vasp cannot handle non-periodic boundaries. Please enable all PBC, e.g. atoms.pbc=True
Maybe the interpreter should set this atomatically in case some PBC is not true
because there is no alternative way to run VASP.
Edited by Ivan Kondov