Exploring Wien2k Exercise3 Outline
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- The Band structure is calculated with both pbe and mbj method the following commands are used for mbj method. init_lapw -b ...
- Fe3O4 Fd-3m (No. 227) lattice constant: 8.395 8.395 8.395 Ang. O1 0.2445 0.2445 0.2445 Fe1 0 0 0 Fe2 3/8 3/8 3/8 □ SCF + SO ...
- WT02: Initialization (4 ways) and SCF calculation using PBE-GGA exchange correlation potential in
- The program package
- RV06: How to do parallel calculation in
In-Depth Information on Wien2k Exercise3 Outline
説明. This lecture is part of an online version of the WIEN2k (Exercise1, outline) 説明.
WIEN2k (surface structure, optimization (MSR1a method))
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