« previous next »
Pages: [1]   Go Down

Author Topic: spin-polarized calculation not supported  (Read 3921 times)

0 Members and 1 Guest are viewing this topic.

Offline NosCC

  • Regular QuantumATK user
  • **
  • Posts: 8
  • Country: th
  • Reputation: 0
    • View Profile
spin-polarized calculation not supported
« on: July 29, 2021, 10:31 »
I am implementing spin-polarized calculation using LCAO with HSE06 as a functional. However, the calculation gets errors and  shows that

"atkpython:132825 terminated with signal 6 at PC=2ab2b87f8207 SP=7ffc011317a8.  Backtrace:
/cluster/apps/QuantumATK/R-2020.09-SP1/lib/python3.6/_NLEngine.so(_ZN26DiagonalizationSolverState20calculateEigensystemEmRK29PeriodicSchroedingerContainerbRK
HSE LCAO currently only implemented for UNPOLARIZED systems."

How can I fix it? Do I need to update the QuantumATK version to be 2021? Does the latest version support this calculation?
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: spin-polarized calculation not supported
« Reply #1 on: August 2, 2021, 18:25 »
Yes, the latest release does have support for spin-polarization in HSE (not spin-orbit still though).
Logged

Offline NosCC

  • Regular QuantumATK user
  • **
  • Posts: 8
  • Country: th
  • Reputation: 0
    • View Profile
Re: spin-polarized calculation not supported
« Reply #2 on: August 3, 2021, 11:00 »
Thank you. The lastest version works!
Logged
Pages: [1]   Go Up
« previous next »