atomic_deformation_cost, lattice_deformation_cost, total_cost

[sjtuzhanglei]

Hey,

I didn't find reference about the definition of these three keys in properties.json file. How are they calculated and what are their physical meaning?

Besides, there seems a bug I mentioned in a previous issue, i.e. case query cannot get their values, only unknown is returned.

Last question, what would be a good number of threshold deformation, above which configs are considered ill to be fitted in CE?

Thanks,

[sjtuzhanglei]

And how to print out clex(formation_energy)-formation_energy by casm query? What is the correct format?

[jcthomas]

casm query supports a fairly large set of operators. Unless things have changed you can see a list via casm query -h operators. Your query would be expressed as casm query -k 'sub(clex(formation_energy), formation_energy)'.

Here is the paper that describes CASM's mapping algorithm and defines the metrics of deformation.

[sjtuzhanglei]

Wonderful! Thanks for point out the paper.

Tried multiple ways of printing those entries, but failed. Anyway this is less urgent.

casm query -k comp 'sub(clex(formation_energy),formation_energy)' -c CALCULATED Print:

• comp
• sub(clex(formation_energy),formation_energy)

Segmentation fault

[sjtuzhanglei]

I cannot do either casm select or query, unlike comp(a) and other things, there seems no total_cost and deformation keys in your casm:

casm select --set 'lt(total_cost,0.02)' -o all_deformation_lt_0p02 -- Input config list: MASTER --

configs in this project: 396

configs included in this list: 396

configs selected in this list: 395

-- set: lt(total_cost,0.02) -- ERROR: Failure to select using criteria "lt(total_cost,0.02)" for Configuration Reason: CRITICAL ERROR: Invalid format flag "total_cost" specified. Did you mean "hull_dist"?

[xivh]

Have you tried building from source?

240

[sjtuzhanglei]

I installed from conda. I should try what you suggested.

Thanks!

[sjtuzhanglei]

In the INSTALL.md, the instruction is confusing. Is it step-by-step or in-parallel. In another word, is the below command all we need to install from source?

# Location of existing conda installation, or location to newly install conda
export CASM_CONDA_DIR=${_CONDA_ROOT:-"$HOME/.local/conda"}

# Conda environment name
export CASM_ENV_NAME="casm"

bash build_scripts/conda-devel.sh

Do I need to worry about the conflict with my current casm installed in casm Conda env?

[sjtuzhanglei]

I tried, but building from source gives me so many errors on the source code.

[xivh]

What is the error? I recommend using a separate conda environment, and also make sure to do

git submodule init
git submodule update