soft:siman
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soft:siman [2023/04/09 16:09] – [Advanced calculations] a.boev | soft:siman [2023/06/16 17:20] – a.boev | ||
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===== Citation ===== | ===== Citation ===== | ||
Aksyonov et. al, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study, [[https:// | Aksyonov et. al, Understanding migration barriers for monovalent ion insertion in transition metal oxide and phosphate based cathode materials: A DFT study, [[https:// | ||
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==== 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.txt · Last modified: 2024/04/16 12:56 by a.boev