QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: berlin on August 10, 2016, 11:16

Title: Why cann't use Brenner to optimize lattice constraints?
Post by: berlin on August 10, 2016, 11:16

Why cann't use Brenner potential to optimize lattice constraints?

When I am doing unitcell optimization with Brenner in ATK2016.0,  the atomics positions will change, but the lattice constraints not change at all.   (I have changed the  lattice constraints to try again, but not works)

However, when I only change (do not change any setings else) potential to others (such as Tersoff_C_2012 ), lattice constraints will be optimized and changed.

Title: Re: Why cann't use Brenner to optimize lattice constraints?
Post by: Anders Blom on August 10, 2016, 19:47

The Brenner potential does not provide stress (in our version). This will improved, hopefully already in ATK 2017, but for now just use Tersoff instead.

Title: Re: Why cann't use Brenner to optimize lattice constraints?
Post by: berlin on August 11, 2016, 12:00

OK, fine
Thanks anyway