QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: aks on April 14, 2012, 13:04

Title: spin filter in carbon atomic chain
Post by: aks on April 14, 2012, 13:04

 is it required to include the spin for geometry optimization for spin filter in carbon atomic chain

Title: Re: spin filter in carbon atomic chain
Post by: Anders Blom on April 14, 2012, 16:50

The spin probably has a very small effect on the geometry, but if the specific effect you are looking for is spin-related, then it's a good idea to include it, for consistency.