Author Topic: Tuning EHT and DFT  (Read 1729 times)

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Offline alesi

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Tuning EHT and DFT
« on: January 28, 2016, 06:21 »
Hi,
I am trying to match DFT(LDA) and EHT(cerda) using EHT parameters. I used nelder-mead algorithm to minimize error function
that show difference between EHT & DFT. I tune successfully 2 band under fermi level for phosphorene, but I have problem for bands over fermi level
especially in gamma point. How can I solve this problem?
berta,

Offline Jess Wellendorff

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Re: Tuning EHT and DFT
« Reply #1 on: January 29, 2016, 08:32 »
I do not know what to reply to this post. It seems more a general scientific problem than an issue with using VNL/ATK.