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SIMAN documentation, makes DFT calculation easy
https://siman.readthedocs.io/en/latest/ - Autodoc
https://pypi.org/project/siman/ - install with pip
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

Content

• Home
• Installation
• Configuration
• Faq
• Configuration parameters
• For developers

Tutorials

General

• 1. Making VASP calculations including optimization of lattice constants

• 2. Create supercells

• 3. DOS calculation

• 4. Band structure calculation

• 5. Bader charges calculation

• 6. Gaussian calculations

Geometrical

• Point defects
• Surfaces
• Build arbitrary surfaces

Advanced calculations

• 6. Calculate migration barriers

• 7. Wrapper for migration barriers (beta)

• 8. Occupation matrix control

• 9. Reconstruction of surface with Monte-Carlo method

• 10. 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