Suppose relative equilibrium atomic positions are known. How can i get an equilibrium cell parameter for given atomic configuration? ("set <<task>> to 2 or 3" is not the answer because the calculation establishes only relative atomic positions at given cell parameter).
Best regards,
Artem.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
You should do the relaxation procedure (task=2) for several values of the lattice constant around the equilibrium (using scale=0.99, 1.00, 1.01, etc) and then use the EOS utility to fit an equation of state to the volume-energy data you obtain. The minimum of the energy-volume curve will give you the equilibrium lattice constant
andrei
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hallo!
Suppose relative equilibrium atomic positions are known. How can i get an equilibrium cell parameter for given atomic configuration? ("set <<task>> to 2 or 3" is not the answer because the calculation establishes only relative atomic positions at given cell parameter).
Best regards,
Artem.
You should do the relaxation procedure (task=2) for several values of the lattice constant around the equilibrium (using scale=0.99, 1.00, 1.01, etc) and then use the EOS utility to fit an equation of state to the volume-energy data you obtain. The minimum of the energy-volume curve will give you the equilibrium lattice constant
andrei
Thanks Andrei.
I hoped there is a special way to solve such task in EXCITING besides the obvious one you have offered...
Artem.