QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yasheng on February 10, 2016, 11:55

Title: Can we do the geometry optimization and transport properties in one calculation?
Post by: yasheng on February 10, 2016, 11:55

Hi All,

Should we first do the geometry optimization, then take the optimized structure to calculate the transport properties?

or

Should we do everything in one calculation?

Thanks.

Title: Re: Can we do the geometry optimization and transport properties in one calculation?
Post by: Jess Wellendorff on February 11, 2016, 08:17

Both options are possible. For a BulkConfiguration (not a device), it can be convenient to do optimization and analysis in a single script. But for DeviceConfigurations the geometry relaxation can require several individual steps, e.g. first optimize the central region and the optimize the device. In that case is it probably better to first do optimization and then do analysis (transport calculations) in a separate script.