Energy minimization with fixed tilt factors

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1

Hi,

I have a question about using the minimize command:
I wanted to do an energy minimization of a crystal structure with the tilt factors xz and yz fixed to be 0. Could anyone help me with how to do it?

Thanks,

Xin

2

Hi,

I have a question about using the minimize command:
I wanted to do an energy minimization of a crystal structure with the tilt
factors xz and yz fixed to be 0. Could anyone help me with how to do it?

http://lammps.sandia.gov/doc/fix_box_relax.html

3

more specifically focus on the fourth paragraph of the page reading:

“The target pressures Ptarget for each of the 6 components of the stress tensor can be specified independently via the x, y, z, xy, xz, yz keywords, which correspond to the 6 simulation box dimensions. For example, if the y keyword is used, the y-box length will change during the minimization. If the xy keyword is used, the xy tilt factor will change. A box dimension will not change if that component is not specified.”

Carlos

4

I see, so I can do it by specifying the target pressure of “x, y, z, xy” components, then the box dimension of xz and yz will not be changed. Thank you very much.

Xin

Hi,

I have a question about using the minimize command:
I wanted to do an energy minimization of a crystal structure with the tilt
factors xz and yz fixed to be 0. Could anyone help me with how to do it?

http://lammps.sandia.gov/doc/fix_box_relax.html