The setup recipes

ASR also includes some special setup recipes. These recipes are meant to give the user some easy tools to setup atomic structures. Here we provide some explanations of their usage.

  • The setup.magnetize recipe is useful if you don’t know the magnetic configuration of the material you are currently investigation. It sets up non-magnetic (nm), magnetic (fm) and anti-ferro magnetic (afm, only for exactly two magnetic atoms in the unit cell) configurations of the inital magnetic moments of the structure in new subfolders nm/ fm/ and afm, respectively. For another example of using the magnetize recipe see the “Advanced Example: Make a screening study” section. For more information see asr help setup.magnetize

  • The setup.decorate recipe is useful if you want to create new atomic that are similar to an existing atomic structure. The decorate recipe contains a table describing the likelyhood of two atoms to be substituted. By default the decorate recipe creates a new ASE database with the decorated atomic structure (including itself). For more information see asr help setup.decorate.

  • The setup.unpackdatabase recipe is useful if you have a database of materials that you wish to conduct some calculations on. By default, running asr run setup.unpackdatabase creates a new folder tree/ in the current directory with all mateirals distributed according to the following folder structure tree/{stoi}/{spg}/{formula:metal}-{stoi}-{spg}-{wyck}-{uid} where stoi is the stoichiometry, spg is the space group number, wyck are the alphabetically sorted unique Wyckoff positions of the materials, formula:metal is the chemical formula sorted after metal atoms first and uid is a unique identifier to avoid collisions between materials that would otherwise end up in the same folder. For another example of using the unpackdatabase recipe see the “Advanced Example: Make a screening study” section. For more information see asr run “setup.unpackdatabase -h”.

  • The setup.params recipe is useful as it makes a params.json file containing the default parameters of all recipes. This makes it possible to modify the input parameters used by each recipe. See the “Change default settings in scripts” section for more information on how this works.

  • The setup.scanparams recipe is useful if you want to conduct a convergence study of a given recipe. As argument it takes a number of different values for the input arguments to a recipe and generates a series of folders that contain a params.json file with a specific combination of those parameters. When you are done with you calculations you can collect the data in the folders and plot them in the browser.