soft:siman
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
soft:siman [2023/04/09 10:20] – a.boev | soft:siman [2024/04/16 12:56] (current) – a.boev | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== Siman Wiki ====== | ====== Siman Wiki ====== | ||
+ | ===== About ===== | ||
+ | [[https:// | ||
+ | SIMAN documentation, | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | [[https:// | ||
+ | |||
+ | |||
+ | [[https:// | ||
+ | ===== Citation ===== | ||
+ | //Aksyonov et. al, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study, [[https:// | ||
+ | // | ||
===== Tutorials ===== | ===== Tutorials ===== | ||
==== General ==== | ==== General ==== | ||
- | - Making VASP calculations including optimization of lattice constants | + | - [[https:// |
- | - Create supercells | + | - [[http:// |
- | - DOS calculation | + | - [[http:// |
- | - Band structure calculation | + | - [[http:// |
- | - Bader charges calculation | + | - [[http:// |
==== Geometrical ==== | ==== Geometrical ==== | ||
- | - Point defects | + | - [[http:// |
- | - Surfaces | + | - [[http:// |
- | - Build arbitrary surfaces | + | - [[http:// |
==== Advanced calculations ==== | ==== Advanced calculations ==== | ||
- | - Calculate migration barriers | + | - [[http:// |
- | - Wrapper for migration barriers (beta) | + | - [[http:// |
- | - Occupation matrix control | + | - [[http:// |
- | - Reconstruction of surface with Monte-Carlo method | + | - [[http:// |
- | - Migration of small polarons | + | - [[http:// |
==== Specific for Li-ion cathode materials ==== | ==== Specific for Li-ion cathode materials ==== | ||
- | - Create deintercalated structure | + | - [[http:// |
- | | + | ==== Additional control of Siman==== |
- | ==== Changing calculation parameters | + | - [[http:// |
- | - Choosing k-points | + | -[[http:// |
- | - Reading xyz files | + | - [[http:// |
==== Drafts ==== | ==== Drafts ==== | ||
- | - Plotting DOS grids | + | - [[http:// |
+ | - [[https:// | ||
+ | - [[https:// | ||
==== Currently relevant only for Skoltech users ==== | ==== Currently relevant only for Skoltech users ==== | ||
- | - Working with CEE database | + | - [[http:// |
- | - TODO | + | - [[https:// |
soft/siman.1681024810.txt.gz · Last modified: 2023/04/09 10:20 by a.boev