Symmetry is changing in prim.niggli.json file!!

[WalterWhite1611]

In this POSCAR ,POSCAR.zip symmetry is changing or lattice vector is changing while creating prim.json or following prim.niggli.json by , ccasm init --prim POSCAR --write-prim. That's why I am getting enumerated supercells with undesirable symmetry. Kindly help me reagrding this.

I am getting above POSCAR, after exporting this CIF, beta.zip

Thank you.

[WalterWhite1611]

In this POSCAR ,POSCAR.zip symmetry is changing or lattice vector is changing while creating prim.json or following prim.niggli.json by , ccasm init --prim POSCAR --write-prim. That's why I am getting enumerated supercells with undesirable symmetry. Kindly help me reagrding this.

I am getting above POSCAR, after exporting this CIF, beta.zip

Thank you.

I think now I get it. CASM by default, transforms supercells, or their enumerated configurations in niggly type supercells. Thats why lattice paramerters are changed. Now my question is I want to transfrom these niggli configurations into normal conventional type cell, where I get the angles, which will consistent with space group symmetry, and able to perform further DFT calcultion.

Kindly, provide steps for continuing further DFT calculation in CASM and how to use vasp.relax.out, and reach to formation energies of the configurations?

[WalterWhite1611]

One last thing, as I have to deal with conventional supercell, is there any command line to convert my niggli supercell to conventional supercell?

[xivh]

The different orientations will give you the same DFT energies. If you want to change back to a conventional supercell for visualization purposes, you can do that with the Pymatgen SpaceGroupAnalyzer.

I do not think vasp.relax.report works in the conda version of CASM. You will have to install CASM from source and then also install my fixes to vasp.relax.report which I have mentioned in other issues. However, casm-calc --report does something similar.