QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on November 27, 2015, 18:42

Title: Convergence issues
Post by: Dhirendra on November 27, 2015, 18:42

Hi,

after electrode scf and equivalent bulk, I am getting nan values in a device configuration simulations. No tuning of damping, electron temperature is fixing. The calculations with basis as double zeta polarized converge but HGH tier 4 simulations don't. The system is metal-germanium.

Title: Re: Convergence issues
Post by: Jess Wellendorff on November 29, 2015, 17:12

We need you to upload the python script, otherwise we will not be able to help.