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General Questions and Answers / 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,
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,