relax
Full name: ase2sprkkr.asr.relax
Module class hierarchy

Description
Relax atomic structures.
By defaults read from “unrelaxed.json” from disk and relaxes structures and saves the final relaxed structure in “structure.json”.
The relax recipe has a couple of note-worthy features:
It automatically handles structures of any dimensionality
It tries to enforce symmetries
It continously checks after each step that no symmetries are broken, and raises an error if this happens.
The recipe also supports relaxing structure with vdW forces using DFTD3. To install DFTD3 do
$ mkdir ~/DFTD3 && cd ~/DFTD3
$ wget chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/dftd3.tgz
$ tar -zxf dftd3.tgz
$ make
$ echo 'export ASE_DFTD3_COMMAND=$HOME/DFTD3/dftd3' >> ~/.bashrc
$ source ~/.bashrc
Examples
Relax without using DFTD3
$ ase build -x diamond Si unrelaxed.json
$ asr run "relax --nod3"
Relax using the LDA exchange-correlation functional
$ ase build -x diamond Si unrelaxed.json
$ asr run "relax --calculator {'xc':'LDA',...}"
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