QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on April 5, 2014, 20:57

Title: optimization result-reg
Post by: GJK on April 5, 2014, 20:57

Hi,

I have attached a nucleotide to hydrogenated ZGNR to compute the transmission properties at zero bias.

But after optimization I found that the position of the nucleotide was torsion-ed from the position fixed.So I tried again with giving constraints but the work did not converge at all.

Th k points are specified according to the rule 1x 1x many as suggested by you in the previous tutorials.

Kindly help to solve this issue

Janani.K

Title: Re: optimization result-reg
Post by: GJK on April 9, 2014, 14:01

Quote from: GJK on April  5, 2014, 20:57

Hi,

I have attached a nucleotide to hydrogenated ZGNR to compute the transmission properties at zero bias.

But after optimization I found that the position of the nucleotide was torsion-ed from the position fixed.So I tried again with giving constraints but the work did not converge at all.

Th k points are specified according to the rule 1x 1x many as suggested by you in the previous tutorials.

Kindly help to solve this issue

Janani.K