soft:siman
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soft:siman [2023/04/09 16:07] – [Geometrical] a.boev | soft:siman [2024/04/16 12:56] (current) – a.boev | ||
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SIMAN documentation, | SIMAN documentation, | ||
- | https:// | + | [[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:// | ||
+ | [[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 ===== | ||
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==== 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.1681045664.txt.gz · Last modified: 2023/04/09 16:07 by a.boev