Building a Non-Ideal HCP Lattice in MD Simulation

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SUMMARY

This discussion focuses on constructing a non-ideal hexagonal close-packed (hcp) lattice for molecular dynamics (MD) simulations. The user has encountered negative lattice basis values and seeks a method to convert these to positive values. A suggested solution involves adjusting the z-lattice vector by using the formula 1 - value, specifically applying it to the negative values of -0.0416 and -0.1668.

PREREQUISITES
  • Understanding of hexagonal close-packed (hcp) lattice structures
  • Familiarity with molecular dynamics (MD) simulation techniques
  • Knowledge of lattice vector manipulation
  • Basic mathematical skills for vector adjustments
NEXT STEPS
  • Research methods for constructing non-ideal hcp lattices in MD simulations
  • Learn about lattice vector transformations in crystallography
  • Explore software tools for MD simulations, such as LAMMPS or GROMACS
  • Investigate techniques for handling negative values in lattice parameters
USEFUL FOR

This discussion is beneficial for materials scientists, computational chemists, and researchers involved in molecular dynamics simulations who are working with lattice structures and need to address negative lattice values.

omidd
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Dear Friends,

I'm trying to bulid a non-ideal hcp lattice in order to use in MD simualtion. I have12 lattice basis. but 2 of them are negative values. Can anyone tell me how I can convert the negative values to positive?

0.66667 0.33333 -0.0416
0.66667 0.33333 -0.1668
 
I think you could add a z-lattice vector, i.e. take 1-0.0416 instead of -0.0416.
 

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