CASMcode icon indicating copy to clipboard operation
CASMcode copied to clipboard

casm super --get-transf-mat returns the identity matrix

Open xivh opened this issue 1 year ago • 1 comments

casm super --scelnames "SCEL...." --get-transf-mat --unitcell "SCEL1_1_1_1_0_0_0" always returns the identity matrix regardless of the scel selected. Also, if it is called without a unitcell, it crashes

casm super --scelnames "SCEL1_1_1_1_0_0_0" --get-transf-mat

CASM: Uncaught exception: 
std::bad_alloc

xivh avatar Jun 05 '23 20:06 xivh

Running the command repeatedly works occasionally, but the output does not make sense:

casm super --scelnames "SCEL1_1_1_1_0_0_0" --get-transf-mat

--- Lattices as column vector matrices ---

Unit lattice, U:
 1.45072  1.45072        0
-2.51272  2.51272        0
       0        0  5.14196

Super lattice, S:
8.95495e-312            0 2.10966e-321
2.10966e-321 4.31813e-321 1.85676e-311
7.89585e-312 8.95495e-312 5.13536e-311

The super lattice is NOT a supercell of the unit lattice.

The transformation matrix, T, where S = U*T, is: 
 3.08639e-312 -8.59674e-322 -3.69472e-312
 3.08639e-312  8.59674e-322  3.69472e-312
 1.53557e-312  1.74154e-312  9.98717e-312

xivh avatar Jul 24 '23 20:07 xivh