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SIMAN documentation, makes DFT calculation easy

Autodoc

How to install with pip

Internal siman manual

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

1. Making VASP calculations including optimization of lattice constants
2. Create supercells
3. DOS calculation
4. Band structure calculation
5. Bader charges calculation

1. Point defects
2. Surfaces
3. Build arbitrary surfaces

1. Calculate migration barriers
2. Wrapper for migration barriers (beta)
3. Occupation matrix control
4. Reconstruction of surface with Monte-Carlo method
5. Migration of small polarons

1. Create deintercalated structure

1. Changing calculation parameters
2. Choosing k-points
3. Reading xyz files

1. Plotting DOS grids
2. Structure() object description
3. Fitplot

1. Working with CEE database
2. TODO

Example of project_sets.py with sets used for calculation of cathode materials

Example of interfaces.py

• Requirements for tests
• Description format