QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ambika kumari on July 15, 2022, 08:26

Title: Problem in optimization of device
Post by: Ambika kumari on July 15, 2022, 08:26

Dear Admin
What if I optimize my device using LCAO without considering SCF. Will this device work? If i optimize my device using LCAO with SCF it rarely converge.
K is 1*15*120 and mesh cutoff=65 Hatree.
Kindly reply as soon as possible

Title: Re: Problem in optimization of device
Post by: Anders Blom on July 19, 2022, 23:44

I would suggest optimizing it in steps, not going for the whole device at once. You can see some tips on this in https://docs.quantumatk.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

Title: Re: Problem in optimization of device
Post by: Ambika kumari on July 20, 2022, 09:23

I optimized my device by seeing the tutorial you suggested
It optimized in case of forcefield but didnot converge in in case of LCAO.