Can we do the geometry optimization and transport properties in one calculation?

[yasheng]

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.

[Jess Wellendorff]

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.