QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jdgayles16 on July 26, 2010, 09:06

Title: convergence
Post by: jdgayles16 on July 26, 2010, 09:06

I m having trouble converging a system at -0.3 volts, however I had no trouble converging at -0.8 volts. any ideas?

Jacob

Title: Re: convergence
Post by: Anders Blom on July 26, 2010, 22:06

Must be some peak in the transmission/bandstructure that crosses the Fermi level or something like that... Try higher temperature for this case, or go in smaller steps (not directly from -0.2 but with -0.24 -0.26 -0.28 as intermediate steps), for instance.

Title: Re: convergence
Post by: zhangguangping on November 15, 2010, 07:19

Quote from: jdgayles16 on July 26, 2010, 09:06

I m having trouble converging a system at -0.3 volts, however I had no trouble converging at -0.8 volts. any ideas?

Jacob

Hi,was the trick Anders Blom said useful? Or how do you solve this problem?

Title: Re: convergence
Post by: jdgayles16 on November 15, 2010, 21:47

Temperature usually solves a lot of problems for me, but i went with using smaller steps because I wanted my temp to be consistent with previous runs. The Smaller steps worked =)

Title: Re: convergence
Post by: zhangguangping on November 16, 2010, 13:42

Quote from: jdgayles16 on November 15, 2010, 21:47

Temperature usually solves a lot of problems for me, but i went with using smaller steps because I wanted my temp to be consistent with previous runs. The Smaller steps worked =)

Thanks for your reply.Temp is only a trick,results with different temp can compare with each other.