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Bandstructure from converged nc file
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Topic: Bandstructure from converged nc file (Read 2889 times)
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ams_nanolab
Supreme QuantumATK Wizard
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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?
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Anders Blom
QuantumATK Staff
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Re: Bandstructure from converged nc file
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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.
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ams_nanolab
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Re: Bandstructure from converged nc file
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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?
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Anders Blom
QuantumATK Staff
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Re: Bandstructure from converged nc file
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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.
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Bandstructure from converged nc file