Lei

From your suggestion, I assume the manipulation of the null term is after the casm-learn process? Since all terms are optimized together during the casm-learn, will the post-mortem manipulation affect...

Since I only have 2-component mixing in the sublattice zero, only Phi_{1} is meaningful, why do Phi_{2} and Phi_{3} have a fitted value as well? Currently I have: "\\Phi_{0}" :...

After deriving the equations of cluster expansion, I think all ECIs contribute to the formation energy of the endmembers, not just the null and 1st order ones. On Wed, Nov...

Looks like the source code needs to be modified. May I know where those source code are located in a condo environment installation?

casm enum --method ScelEnum -i {"max": 4, "dirs": "ab"} ERROR: ERROR: Could not read JSON. Please check your formatting. For instance, try http://www.jsoneditoronline.org. Is it because my prim.json is wrong?...

The one after CASM init: { "basis" : [ { "coordinate" : [ 0.150867244979, 0.149328229822, 0.803110000293 ], "occupants" : [ "H_mobile", "Va_mobile" ] }, { "coordinate" : [ 0.651782873113, 0.150485118292,...

Thanks Brian, I have set up as you suggested. I found my POSCAR in the configuration folder has the normal H O Ru atomic species tag without the 'selective dynamics'...

I just want to make sure the 'selective dynamics' is taking into effect. I checked my CONTCAR, it seems that the bottom layers are not strictly fixed but relaxed a...

Hi Brian, Thanks for explaining this. Is it because the selective dynamics is default to be inactive? I found this in VaspIO.cc line 41: m_sel_dynamics(false), In that case, the best...

Maybe a better question is where the source code that writes the properties.calc.json file? I need to modify it a little bit.