error in casm update

[wshao1995]

Dear developers,

We are now working on the magnetic cluster expansion by using CASM. As the prim.json file shows, we set different initial spins for Co. Then different magnetic configurations were enumerated and DFT calculations were performed. We then use the resulted values to fit CE, however, when we update the results, it shows the following error, and this case happens for each configuration:

Updating data records for SCEL1_1_1_1_0_0_0/1 ERROR: Attempting to initialize ConfigDoF from SimpleStructure. Species 'Co1' is not allowed on sublattice 0

So please could you tell us what wrong with that? We need your help so waiting for your reply.

prim.json: { "basis" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "dofs": { "Cmagspin": {} }, "occupant_dof" : [ "Al","Co1", "Co2", "Co3"] } ], "species":{ "Al":{ "properties":{ "Cmagspin":{ "value":[0] } } }, "Co1":{ "properties":{ "Cmagspin":{ "value":[1.76] } } }, "Co2":{ "properties":{ "Cmagspin":{ "value":[-1.76] } } }, "Co3":{ "properties":{ "Cmagspin":{ "value":[0] } } } }, "coordinate_mode" : "Fractional", "description" : "equilibrium pure Co", "lattice_vectors" : [ [ 0.000000000000, 1.760525941850, 1.760525941850 ], [ 1.760525941850, 0.000000000000, 1.760525941850 ], [ 1.760525941850, 1.760525941850, 0.000000000000 ] ], "title" : "fm" }

properties.calc.json:

{ "atom_coords" : [ [ 0.000000000000, 0.000000000000, 0.000000000000 ] ], "atom_type" : [ "Co1" ], "coordinate_mode" : "Direct", "atom_properties" : { "Cmagspin" : { "value" : [ [ 1.6913] ] } }, "lattice_vectors" : [ [-0.000000000, 1.732972244, 1.732972244], [ 1.732972244, -0.000000000, 1.732972244], [ 1.732972244, 1.732972244, -0.000000000] ], "global_properties": { "energy": { "value": -4058.2295904474 }, "Cmagspin" : { "value" : [ [ 1.63] ] } } }

structure.json: { "atom_coords" : [ [ 0.000000000000, 0.000000000000, 0.000000000000 ] ], "atom_properties" : { "Cmagspin" : { "value" : [ [ 1.760000000000 ] ] } }, "atom_type" : [ "Co1" ], "coordinate_mode" : "Cartesian", "lattice_vectors" : [ [ 0.000000000000, 1.760525941850, 1.760525941850 ], [ 1.760525941850, 0.000000000000, 1.760525941850 ], [ 1.760525941850, 1.760525941850, 0.000000000000 ] ], "mol_coords" : [ [ 0.000000000000, 0.000000000000, 0.000000000000 ] ], "mol_properties" : { "Cmagspin" : { "value" : [ [ 0.000000000000 ] ] } }, "mol_type" : [ "Co1" ] }

[seshasaibehara]

• I was able to do ccasm update without any issues for the given prim.json, structure.json and properties.calc.json
• Could you check in your .casm/prim.json if the occupant_dof has Co1 on the site?

[wshao1995]

Thanks for your replay. I checked .casm/prim.json file, the occupant_dof has Co1 on the site.

This is .casm/prim.json: { "basis" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "dofs" : { "Cmagspin" : { "axis_names" : [ "m" ], "basis" : [ [ 1.000000000000 ] ] } }, "occupants" : [ "Al", "Co1", "Co2", "Co3" ] } ], "coordinate_mode" : "Fractional", "lattice_vectors" : [ [ 0.000000000000, 1.760525941850, 1.760525941850 ], [ 1.760525941850, 0.000000000000, 1.760525941850 ], [ 1.760525941850, 1.760525941850, 0.000000000000 ] ], "species" : { "Al" : { "atoms" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "name" : "Al" } ], "name" : "Al", "properties" : { "Cmagspin" : { "value" : [ 0.000000000000 ] } } }, "Co1" : { "atoms" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "name" : "Co1" } ], "name" : "Co1", "properties" : { "Cmagspin" : { "value" : [ 1.760000000000 ] } } }, "Co2" : { "atoms" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "name" : "Co2" } ], "name" : "Co2", "properties" : { "Cmagspin" : { "value" : [ -1.760000000000 ] } } }, "Co3" : { "atoms" : [ { "coordinate" : [ 0.000000000000, 0.000000000000, 0.000000000000 ], "name" : "Co3" } ], "name" : "Co3", "properties" : { "Cmagspin" : { "value" : [ 0.000000000000 ] } } } }, "title" : "fm"