QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Roc on August 28, 2018, 03:28

Title: how to keep crystal symmetry
Post by: Roc on August 28, 2018, 03:28

Dear Sir,

Is it possible to keep the crystal symmetry (space group) when optimizing the cell (VNL 2017.2) ?   If so, how to edit the script? Thank you very much. 

Title: Re: how to keep crystal symmetry
Post by: Ulrik G. Vej-Hansen on August 28, 2018, 12:52

Unfortunately, that is not possible in 2017.2. In the 2018.06 release we introduced the option of fixing fractional coordinates, and we hope to implement symmetry constraints, as you are requesting, in the 2019.03 release, but it has not been confirmed yet.