Need Information for energy minimization

LAMMPS LAMMPS Mailing List Mirror
1

Dear to all,

I have randomly distributed elements in the AlCrCoFeNi (figure1 in attachment).

I want to use LAMMPS to energy minimization of the structures.

I’d like to use Style sd is a steepest descent algorithm. It is steepest descent algorithm with the energy tolerance of 10−15.

I have some questions:

  1. Is this algorithm change my geometrically configurations? (for example Al atoms change with the Fe atoms sites or etc…)

  2. After energy minimization with this algorithm do results in geometrically optimized configurations? (I mean the initial configuration is random and what will be the final config?)

  3. Which LAMMPS codes I need to use to do energy minimization of the structures with Style sd?

Regards

J. Sakhaleta

figure1.JPG

2

Dear to all,

I have randomly distributed elements in the AlCrCoFeNi (figure1 in attachment).

I want to use LAMMPS to energy minimization of the structures.

I’d like to use Style sd is a steepest descent algorithm. It is steepest descent algorithm with the energy tolerance of 10−15.

I have some questions:

  1. Is this algorithm change my geometrically configurations? (for example Al atoms change with the Fe atoms sites or etc…)

the geometry will change according to the minimization algorithm employed. SD uses forces. (why SD? this is almost always the worst choice)

  1. After energy minimization with this algorithm do results in geometrically optimized configurations? (I mean the initial configuration is random and what will be the final config?)

please read up on how minimization algorithms for atomic systems (i.e. systems with a very large number of degrees of freedom) work. it will “find” a local minimum. it is unlikely to find the global minimum.

  1. Which LAMMPS codes I need to use to do energy minimization of the structures with Style sd?

please study the LAMMPS manual and the examples.

axel.