Questions tagged [supercell]
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6
questions
11
votes
2answers
224 views
How to sort a supercell for a molecular crystal?
I am trying to build a supercell of the following (below) molecular crystal from its .cif file. How do I sort a supercell here according to each molecule in the supercell? I'm not tethered to a ...
5
votes
1answer
104 views
ASE: why do I get warnings about “monoclinic” and “orthorhombic” not being interpreted?
I am trying to use ASE (Atomic Simulation Environment) to build a supercell of some molecular crystals and then output the result to a file with the atoms given in a specified order for each molecule, ...
7
votes
1answer
75 views
Using LAMMPS for a small system
I want to run a classical molecular dynamics simulation on silicane using LAMMPS. Since I don't have access to any HPC nor do I have a powerful desktop PC, I'm planning on making the system small. By ...
8
votes
2answers
175 views
Extracting the coordinates of a super cell in Vesta or Avogadro
I am trying to use a program such as Vesta or Avogadro to build a super cell from a .cif file for a molecular crystal. In neither program can I seem to figure out how to order the output of the ...
3
votes
2answers
92 views
Energy per unit cell in NWChem differs for different supercells despite the same k-points density
I try to compute the unit cell energy of the $\ce{Ti2CO2}$ MXene with NWchem.
Computing the 1x1 supercell with 4x4x1 K-points grid I got -1875 Ha.
Computing the 2x2 supercell with 2x2x1 K-points grid ...
7
votes
2answers
187 views
What is the meaning of the “PRIMCELL.vasp” file generated by VASPKIT tool during bandstructure inputs generation?
When I use VASPKIT tool to generate K-path KPOINTS file for Bandstructure calcualtion of a 4x4x1 supercell of a pure material, ...
