He knows most who speaks least.
大智若愚
Updated time: 03/30 2024.
About Mymetal
Please read this page first, here are the install methods using python supported by some dependent packages.
It’s a package for DFT calculations specially of thin metal film supported or not.
Focus on some functions
The initial reason of constructing this package is better understanding the DFT or VASP, and how to generate the irreducible K-points.
To solve this question, we need to …
convert from real space to momentum / reciprocal space (has been done using Matlab)
generate reducible K-points (has been done using Matlab)
- identify the symmetry of model
- generate irreducible K-points
And then, I should use python to execute postprocess for output file.
Based on the below reason, the main function is (although not be fully developed):
preprocess
film
- generate film
- unixial / bixial stretch film
- add hydroxylated atoms: OH, H, any molecular
- construct the heterostructure
universal
- convert model : primitive cell <<==>> conventional cell
postprocess: grep something from OUTCAR
Some fixing error and unfilled code
fixing error please see another blog Mymetal/error.
- for filter the strain matrix, the bottom layer didn’t be considered
unfilled code
root/create_package.py generate the structure of package
build/extrfilm.py
universal/printafter.py
Work logs
04/23 2024.
fix the error of hetbuilder command line tool (the weight parameter doesn’t work)
using hetbuilder python API to generate the heterostructures and plot.
- filter the results according to lattice constant mismatch or strain matrix mismatch (more stable and strict). Those two criterion only same when on cubic cell.
- add the doc file (10%, not full)
- integrate the function to calulation of continuum mechanics (deformation matrix, strain, von-mises strain, principle strain …).
before 03/30 2024.
- add functions (
hydroxylated / stretch/ post) and text them, success! Congratulations! - Next:
- add function to plot the FBZ
- search for the heterostructure contained film and substrate
- compared add_hydroxylated function and add_adsorbate function, maybe we can combine them to achieve the goal that adsorb the molecular to substrate. Now we only could adsorb H atom to them.
04/02 2024.
- Please add the Pymatgen package
Please indicate the source when reprinting. Please verify the citation sources in the article and point out any errors or unclear expressions.