Author Topic: Why cann't use Brenner to optimize lattice constraints?  (Read 2112 times)

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Offline berlin

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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.
« Last Edit: August 10, 2016, 12:11 by berlin »

Offline Anders Blom

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Re: Why cann't use Brenner to optimize lattice constraints?
« Reply #1 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.

Offline berlin

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Re: Why cann't use Brenner to optimize lattice constraints?
« Reply #2 on: August 11, 2016, 12:00 »
OK, fine
Thanks anyway