QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jalmeida on February 19, 2024, 17:49

Title: Spin-polarized calculation with Hybrid Functional
Post by: jalmeida on February 19, 2024, 17:49

Hello,

I am trying to use the hybrid functional HSE06 to calculate the electronic structure of a spin-polarized molecular junction. The ATK version is 2021.06. However, I do not know how to give this in the input and I did not find in the documentation. Please, Could you help me?

Title: Re: Spin-polarized calculation with Hybrid Functional
Post by: AsifShah on February 20, 2024, 05:38

Hi,
In LCAO calculator u can choose hybrid under exchange-correlation as shown below in attached pic.

Thanks

Title: Re: Spin-polarized calculation with Hybrid Functional
Post by: jalmeida on February 21, 2024, 10:19

Hello,

Thanks.

I don't have this option in the interface but I discovered that I can do <HybridSGGA.HSE06>. However, after a few hours I had this problem:

Quote

atkpython: /slowfs/qatkdev2/bamboo/de02vlbamboo13/bamboo-agent-home/xml-data/build-dir/QL-Q2-BLD/c++/src/physics/blocksparseatompairmatrix.cpp:361: BlockSparseAtomPairMatrix& BlockSparseAtomPairMatrix::operator+=(const BlockSparseAtomPairMatrix&): Assertion `spin_type_ == source.spinType()' failed.

Title: Re: Spin-polarized calculation with Hybrid Functional
Post by: Anders Blom on March 4, 2024, 21:42

Should work in newer versions, but not in older like 2021.