Can we optimize a portion of atoms along certain directions in ATK.2015?

[wot19920302]

Dear Quantumwise staffs:
           Should we optimize the part of atoms in the system along the certain direction in ATK.2015?  For example: there are 5 atoms in the system, numbered by 1, 2, 3, 4, 5.  I just want t o relax atom 1, 2  along the x, y direction and keep z fixed. Other atoms also keep fixed.  How do I do that?
Best

[Petr Khomyakov]

I think you are to decide which atoms need to be optimized or fixed in your system. You may fix atoms in the Optimization settings by selecting those atoms you want to keep at their fixed atomic positions. 

[wot19920302]

thanks for your reply .  But in VNL (ver.2015), it seems there is no option for optimizing or fixing some atoms of the system along particular directions (shown in fig1). For example, the structure contains 6 atoms numbered by 1, 2, 3, 4, 5, 6, respectively. I want to optimize atom 1 and atom 3 along the x direction,keeping the others fixed. Can I do it using VNL-ATK 2015?   How do I modify the input script to realize it ?

by the way,  I want to request a license for academics from this link: https://quantumwise.com/free-trial/free-vnl. But It  still doesn't work. The trial license has been out of date.  How do I request licenses?

Best

[wot19920302]

can anyone help me, please?

[Petr Khomyakov]

Please contact support@quantumwise.com, also consult this page for more details on licensing, https://docs.quantumwise.com/guides/InstallationGuides/licensing_new.html#obtain.

[wot19920302]

thank you, i will try