QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: alesi on January 28, 2016, 06:21

Title: Tuning EHT and DFT
Post by: alesi 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,

Title: Re: Tuning EHT and DFT
Post by: Jess Wellendorff 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.