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MC output explainations

1

Can you explain the meaning of the MC output in debug mode? linear index: the i-th atom in the supercell written in the element order of the prim.json ? b,...

sjtuzhanglei

casm enum in 2D case

1

When I do casm enum on only a-b plane, it could generates the weird transformation matrix. Is it a bug of the program? Should I avoid transformation matrix like this:...

sjtuzhanglei

This is my attempt to enable mapping with deformation_cost. Based on #292, I set `{"default_conflict_score" : {"method": "deformation_cost", "lattice_weight": 0.5}}` in my config_props.json. This switches the method to deformation cost,...

xivh

Formation energy of endmembers should be zero by CLEX

6

Dear CASM developers, My current best fit should first make sure the endmember is correct and fixed to zero. Otherwise the clex hull has no thermodynamic meaning. As far as...

sjtuzhanglei

I'm attempting to use casm super --duper --confignames to generate an appropriate supercell for Monte Carlo. ```casm super --duper --confignames 'SCEL2_2_1_1_0_1_1/1' 'SCEL4_4_1_1_0_1_3/4'``` returns an error of ``` -- Error: In...

jli5373

atomic_deformation_cost, lattice_deformation_cost, total_cost

9

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...

sjtuzhanglei

Hi, I am trying to query deformation information to exclude those with large deformation from my training set. In the report folder, successful entries have the atomic_deformation_cost data. But casm...

sjtuzhanglei

The `casm-boost-cpp17` conda package compiles boost 1.66.0 with c++17. But this version of boost uses `std::unary_function` which was deprecated in c++11 and removed in the c++17 standard. Compilers were still...

bpuchala

Error while importing DFT data

9

Hii, i am using CASM version 1.2.0, i have i have done my DFT calculations (Not within the CASM). now i am trying to import the DFT data, i am...

darjaved

Segmentation fault during Weight optimization

2

i was doing the weight optimization using skopt, i am facing the segmentation fault after 118 iterations everytime i try. sh: line 1: 2306 Segmentation fault: 11 casm-learn -s fit.json...

darjaved