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Wannier functions, decay.H and transport properties 
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Joined: Thu May 05, 2016 5:18 pm
Posts: 53
University: Rondonia university
Post Wannier functions, decay.H and transport properties
Dear all,

I have a quick question regarding the electronic lifetime and transport properties. I was able to reproduce the valence bands and the conduction bands around the Fermi level (11 bands and 11 WFs, no disentanglement). plotting decay. H , it went really well reaching 10 ^(-8). I am not sure if 11 Wannier functions are enough to get values accurate enough for transport properties. I included some of the upper bands to get a total of 21 bands reproduced using W90 and thus 21 WFs. Plotting decay.H using EPW, it now reached 10^(-5) which is still OK but not as good as the first case. Were the 11 WFs in the first case enough to produce good results for lambda and transport properties or is it better to consider the 21 WFs even though the precision is not excellent.

Thanks

Regards

Elio

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Physics Department
university of Rondonia Brazil
Porto Velho- Rondonia


Wed Aug 29, 2018 3:51 pm
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