QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sprinkle on March 10, 2017, 06:08

Title: supercell formation
Post by: sprinkle on March 10, 2017, 06:08

I am working with ternary glass system. when i want to create a supercell there is no option for transformation for a conventional supercell settings. ...?

Title: Re: supercell formation
Post by: Anders Blom on March 10, 2017, 08:56

That's probably because your existing cell already either is a conventional cell, or it uses UnitCell to represent the cell vectors, which effectively is a triclinic cell, even if the actual cell shape is different (say, face-centered cubic). You can convert the lattice representation in the Lattice Parameters tools under "Bulks tool" in the Builder, or you can always enter a transformation matrix manually.