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**Support Forum / Re: Lattice rotation**

« **on:**March 18, 2019, 10:44:12 AM »

Dear Constanze,

Thank you very much for your reply. I would like to transform the coordinate system from (100, 010, 001) to (111, 1-10,11-2). So my rotation matrix is (111, 1-10, 11-2). If I provide this rotation matrix to OVITO along with 'Transform simulation cell' option, it gives me a triclinic box. Later on, I minimized the triclinic box in LAMMPS, and it seems that it has a large residual pressure even with stringent energy and force criterion which indicates that the rotated structure is not stable. In that case how I can wrap the rotated structure in a orthogonal box? Please see the initial and rotated structure. Thanks for your help.

Best regards,

Rajdeep

Thank you very much for your reply. I would like to transform the coordinate system from (100, 010, 001) to (111, 1-10,11-2). So my rotation matrix is (111, 1-10, 11-2). If I provide this rotation matrix to OVITO along with 'Transform simulation cell' option, it gives me a triclinic box. Later on, I minimized the triclinic box in LAMMPS, and it seems that it has a large residual pressure even with stringent energy and force criterion which indicates that the rotated structure is not stable. In that case how I can wrap the rotated structure in a orthogonal box? Please see the initial and rotated structure. Thanks for your help.

Best regards,

Rajdeep