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mrkllntschpp / lammps-tutorials

LAMMPS tutorials for Beginners
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Energy minimization without lattice constant change #6

Closed manaslkht closed 4 years ago

manaslkht commented 4 years ago

Hello,

Thank you for providing such comprehensive list of tutorials for LAMMPS. I am just starting out with LAMMPS and I am finding your tutorial very useful.

In tutorial 1, you show how to perform energy minimization and obtain the optimized lattice parameter for Al lattice.

I was wondering, if there is way to perform energy minimization in LAMMPS where only the atoms are free to relax while the lattice shape and volume doesn't change. If you are familiar with VASP input, this would be equivalent to setting ISIF = 2.

I tried looking it up online and so far I haven't found any direct method of doing it.

I want to know if such energy minimizations are possible in LAMMPS and if so could you please give me some hints on how to do it.

Thank you!

manaslkht commented 4 years ago

I figured that I just had to remove the fix box/relax command from the input script to perform energy minimization without lattice constant change. Thanks!