Lei

Hi Brian, Just a catch-up with the thread: what if I want to add ZPE and vibrational part (a constant under the room temperature we are interested in) on top...

For example, should I modify `"max_va_frac" : 0.500000000000`?

properties.calc.json { "atom_coords": [ [0.5028810800212895, 0.9029476993135646, 0.7901216402718063], [0.25, 0.402829007193759, 0.3333335571512919], [0.75, 0.402829007193759, 0.3333335571512919], [0.25, 0.7915111862249091, 0.3333331090177367], [0.75, 0.7915111862249091, 0.3333331090177367], [0.0009489654961783, 0.1098936373495505, 0.7809857791762482], [0.5015029390152534, 0.0546582664343447, 0.7820899154295446], [0.5014208527731512, 0.6124302475620169, 0.7563739798122739], [0.0013830380999948, 0.597371300532771,...

Hi xivh and Thomas, Thanks for your kind response! I don't think I got the message saying that there were multiple ideal mappings. It just told me cannot map, and...

POSCAR before relaxation: CONTCAR after relaxation: The top O atoms are the major movers. Ru-O bonds on top layer are relaxed. Yet I don't think it should be excluded from...

Wow, looks like ideal = True do work! The ones previously cannot be mapped now can be mapped. For my case, it is not due to max_va_frac. Can someone explain...

Hi Brian, My surface slab has no lattice deformation at all, only atomic relaxation. However, I cannot understand how a fully occupied A or B can have 2 optimal mappings....

Hi @wshao1995 , did you figured out your problem with the atomic species alias: > ERROR: Attempting to initialize ConfigDoF from SimpleStructure. Species 'Co1' is not allowed on sublattice 0

Yes perlmutter. On Mon, Nov 13, 2023 at 2:20 PM xivh ***@***.***> wrote: > Is this on perlmutter? > > — > Reply to this email directly, view it on...

Hi xivh, The null term you mean is the zeroth-order term in cluster expansion ("\\Phi_{0}" : "1")? That will shift all data points constantly right？ But the first-order terms, "\\Phi_{1}"...