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frankNiessen authored May 11, 2023
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Expand Up @@ -14,7 +14,7 @@ I only implement what I need for my own research and I share it here in the hope
The program is build to run simple tasks that are defined within *.json* files. Within the example folder, few scripts are provided in which workflows are defined. Workflows comprise a certain order of tasks that are conducted on defined atomic structures given a set of parameters. The folder *settings* contains settings files that can be used in conjunction with different workflows.

## Examples
The currently only provided example is on stacking fault energy determination using the axial interaction model (see our recent paper on its application to Fe-C, Fe-N and austenitic stainless steel). Here 4 different relaxation modes are offered: volume relaxation, relaxation of the c/a ratio, volume relaxation and relaxation of the c/a ratio, and no relaxation at all. Finally, the SFE value is determined using the axial interaction model.
The currently only provided example is on stacking fault energy determination using the axial interaction model (see our [recent paper](https://github.com/frankNiessen/ASE_VASP_automation/blob/master/examples/SFE_AIM_Fe/Niessen_Li_Werner_Lu_Vitos_Villa_Somers_2023.pdf) on its application to Fe-C, Fe-N and austenitic stainless steel). Here 4 different relaxation modes are offered: volume relaxation, relaxation of the c/a ratio, volume relaxation and relaxation of the c/a ratio, and no relaxation at all. Finally, the SFE value is determined using the axial interaction model.

## Parallelization
The scripts can be run as-is on a personal computer, by default it will do so with *kpar = 1* and *ncore = 1*. If you have **VASP** and **ASE** installed on a High Performance Cluster (*HPC*), or if you have a parallelized version of **VASP** compiled on your personal computer, you can supply the arguments *kpar* and *ncore* on the command line. As an example, you can run the calculations with *kpar = 2* and *ncore = 16* by executing:
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