Author Topic: Bandstructure from converged nc file  (Read 2889 times)

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Offline ams_nanolab

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Bandstructure from converged nc file
« 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?
 ???

Offline Anders Blom

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Re: Bandstructure from converged nc file
« Reply #1 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.

Offline ams_nanolab

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Re: Bandstructure from converged nc file
« Reply #2 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?

Offline Anders Blom

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Re: Bandstructure from converged nc file
« Reply #3 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.