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wannier90

答疑专家:Hi,神啊!(离线)   [vasp]   [tight-binding]   [parameters]   [hopping]   [energy]   时间:2016-09-17 08:57:50  向他请教

功能介绍:

1.Wannier Localisation scheme of Marzari and Vanderbilt 

2.Disentanglement scheme of Souza, Marzari and Vanderbilt for entangled bands (e.g. metals, conduction states)

3.Disentanglement within selected regions of k-space 

4.Optimised algorithm for Gamma point calculations

5.Projection only Wannier functions

6.Spinor Wannier Functions

7.Export of WF for plotting as xsf (Xcrysden), cube format, and ray-tracing using POV-Ray

8.Calculation of van der Waals energies



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