« previous next »
Pages: [1]   Go Down

Author Topic: Convergence issues  (Read 2791 times)

0 Members and 1 Guest are viewing this topic.

Offline Dhirendra

  • Heavy QuantumATK user
  • ***
  • Posts: 57
  • Country: in
  • Reputation: 0
    • View Profile
Convergence issues
« 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.
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Convergence issues
« Reply #1 on: November 29, 2015, 17:12 »
We need you to upload the python script, otherwise we will not be able to help.
Logged
Pages: [1]   Go Up
« previous next »