Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)?
Thank you
You could perform MD for some time at a given temperature (Nosé-Hoover thermostat) and find an average-over-time lattice constants. You would need to relax the structure at 0K before the MD. The initial structures could be created with ASE or taken from the Materials Project website.
Natalia Koval Thank you for your valuable suggestion. So, do I have to set the desired finite temperature at both of &ION and &CELL card?
To me, Only set temperature under &ION card should be enough, as I am thinking only ion is the physical quantities. Do you have other opinions for this?
I tried NPT for Silicon and after 60000 steps, I have found that CELL temperature is not converging at the set temperature under &CELL card, but &ION temperature converged within 3000 steps
If the lattice parameter is what is important to you, I assume, the cell temperature is relevant. If it doesn't converge, maybe worth trying some different parameters.
- Badges
- Science topic
- Similar topics
- Filing