QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ainunK on September 10, 2021, 18:59

Title: Problem in introduce Force convergence, Vacuum and setting camera
Post by: ainunK on September 10, 2021, 18:59

Sir, sorry to disturb you. Can you please explain me how to introduce and set this :-

1) All the atoms in considered geometries are fully relaxed to change their individual position until the force convergence criteria of 0.05 eV/A is achieved.

2) In order to avoid any Columbic interaction between the periodic images of ribbon in the transverse directions, a large vacuum space of 10A is considered.

3) How to setting the camera and swap axes to get into this example direction (attached). I only managed to get z and y-axis right.

Im currently studying about BNNR. I really appreciate if anyone can tell me this. Thankyou

Title: Re: Problem in introduce Force convergence, Vacuum and setting camera
Post by: mlee on September 13, 2021, 15:39

Have you tried to swap the unit cell axes in the builder>Bulk Tools> Swap Axes? Visually you can see the swap the axes.

Title: Re: Problem in introduce Force convergence, Vacuum and setting camera
Post by: ainunK on September 13, 2021, 20:52

Thank you for your reply Sir. I really appreciate it.

Yes i have tried it by swap the coordinate system axes and then click Y <-> Z. It turned out as attached. But Sir, i still dont understand because the direction of x, y, and z-axes that I circle as in the picture attached doesn't change.

Also Sir, can you explain me what does it mean from my questions 1 and 2 above. Do I need to set it in the optimize geometry or it has something to do with Coordinate tools > quick optimizer ? while for vacuum, do i need to set it in lattice parameter ?