QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: NosCC on July 29, 2021, 10:31

Title: spin-polarized calculation not supported
Post by: NosCC 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?

Title: Re: spin-polarized calculation not supported
Post by: Anders Blom on August 2, 2021, 18:25

Yes, the latest release does have support for spin-polarization in HSE (not spin-orbit still though).

Title: Re: spin-polarized calculation not supported
Post by: NosCC on August 3, 2021, 11:00

Thank you. The lastest version works!