Questions tagged [cell-optimization]
For questions regarding optimizations of unit cell dimensions.
2 questions with no upvoted or accepted answers
Generating unit cell from an optimized molecule in Avogadro?
I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
Are the cell parameters found after doing a 'vc-relax' calculation the ones used to calculate the material properties?
I created a CIF file using the experimental data from literature . After doing a 'vc-relax' calculation do I have to change the lattice parameter, CELL_PARAMETERS and ATOMIC_POSITIONS in my input file,...