soft:siman
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Table of Contents
Siman Wiki
About
SIMAN documentation, makes DFT calculation easy
https://siman.readthedocs.io/en/latest/ - Autodoc
https://pypi.org/project/siman/ - install with pip
Citation
Aksyonov et. al, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study, Comp. Mat. Sci. 154, 449-458, 2018
Tutorials
General
Geometrical
Advanced calculations
- Calculate migration barriers
- Wrapper for migration barriers (beta)
- Occupation matrix control
- Reconstruction of surface with Monte-Carlo method
- Migration of small polarons
Specific for Li-ion cathode materials
- Create deintercalated structure
- Additional control of siman
Changing calculation parameters
- Choosing k-points
- Reading xyz files
Drafts
- Plotting DOS grids
Currently relevant only for Skoltech users
- Working with CEE database
- TODO
File examples
Example of project_sets.py with sets used for calculation of cathode materials
Example of interfaces.py
For developers
soft/siman.1681045664.txt.gz · Last modified: 2023/04/09 16:07 by a.boev