QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 11, 2013, 13:48

Title: Bandstructure from converged nc file
Post by: ams_nanolab on February 11, 2013, 13:48

Dear Sir,

Is it possible to get band structure in a different direction say G-K-G from an earlier a converged nc file in which the path was G-M-G or something different without running the entire simulation all over again?
 ???

Title: Re: Bandstructure from converged nc file
Post by: Anders Blom on February 11, 2013, 14:52

Of course! This is a very important feature in ATK.

Do the following:

• Open the Scripter (a new window)
• Insert a block "Analysis from file", then open it and specify the NC file and object ID inside the file corresponding to the converged calculation
• Insert a Bandstructure analysis block as usual, and set the new route you want
• Set the output NetCDF file
• Run as usual

It is instructive to see how this works in Python, so I recommend looking at the resulting script, it can be very useful for a lot of automated analysis etc.

Title: Re: Bandstructure from converged nc file
Post by: ams_nanolab on February 13, 2013, 15:15

Understood, but would that save simulation time compared to running a fresh simulation? I mean to ask whether the already converged energy etc. from the previous simulation would be used in this way?

Title: Re: Bandstructure from converged nc file
Post by: Anders Blom on February 13, 2013, 15:23

Yes, this is precisely the point. The "Analysis from file" reads the converged state from the NetCDF file, instead of re-running the calculation. It takes a few seconds only.