QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on December 2, 2013, 13:26

Title: Optimization of AFM and FM orders
Post by: marmotte on December 2, 2013, 13:26

Dear ATK team,
I would like to optimize systems in bulk structure by considering AFM and FM orders and see which order is stable. For that I need to have the total energy of the system and I don't see it in any output.

The second question, can I access to the optimized structures from the VNL ? I mean by that to the configuration and export it to cif or py formats ?
Thank you

Title: Re: Optimization of AFM and FM orders
Post by: Anders Blom on December 2, 2013, 15:34

To print the total energy you can add a "TotalEnergy" block in the Script Generator.

When you run an optimization, the optimized geometry is stored in the NC file (if you don't make any changes to the script), and you can extract it from there in VNL (typically it will be the gID001 configuration), and then export to Python etc (the CIF export format is not really developed yet in ATK).