No, at the moment I do not have plans to implement that.
If I check their NiO-DOS, I'd claim it is still wrong, because from XES
spectra the O-p states should be BELOW the Ni-d, which is not the case
in DFT+U (+...)
On 03/24/2016 02:51 PM, Osama Yassin wrote:
​Dear Prof Blaha and wien2k users,,
According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the
experimental band gap can be reproduced by using
Extended DFT + /U/ + /V/ method with on-site and inter-site electronic
interactions
See
http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055602/meta
- To what extend this method compares to TBmBJ?.
- If it is computationally less expensive will it to be considered in a
new version of Wien2k?.
Regards
O A Yassin
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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