Questions tagged [supercell]
Questions about or related to supercells.
5
questions with no upvoted or accepted answers
5
votes
0
answers
39
views
Kpt boundaries for cubic supercell
I have a question on how to make a supercell in abinit.
I am trying to calculate the EBS of a cubic perovskite supercell (2x2x2 cubic STO). The geometry information can be found on the MP here. I need ...
- 667
5
votes
0
answers
61
views
VESTA using command line
Can anyone please show me how to make a supercell with VESTA
using a single command line without opening a GUI.
- 161
4
votes
0
answers
33
views
supercell nscf kpoints for optical properties
I am calculating the optical properties of 200 atoms supercell with quantum espresso. What is the approximate number of the nscf kpoints (nk nk nk)should I start with, to avoid lengthy kpoints ...
- 161
2
votes
0
answers
33
views
How can I correctly create the input files for DOS and Optical Properties of a supercell using Quantum ESPRESSO?
I have a unit cell, and I want to create a 3x3x3 supercell.
Please, I need guidance on how to create properly the input files for Density of States (DOS) calculation (SCF and NSCF) and the input files ...
- 1,957
2
votes
0
answers
203
views
Confusion in primitive, conventional and supercell crystal structure
I am doing the DFT calculations in Quantum ESPRESSO code. I have 2 different pwscf input file of the same crystal. I am confused which one is representing primitive, conventional and supercell ...
- 2,561