Topics

1

General Questions and Answers / HybridSOGGA.HSE06 for device calculation showing error at central region

« on: July 18, 2023, 15:40 »

Hi,

I was trying to test whether the noncolinear SOC along with hybrid functional is implemented in version 2021.06-SP2 using HybridSOGGA.HSE06 in the place of SOLDA.PZ (which ran perfectly). The calculation stopped while calculating the density matrices of the central region showing the error:

atkpython: /slowfs/qatkdev2/bamboo/de02vlbamboo10/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.

My question would be if it's not implemented why it's only showing problems while doing the calculation of the central region why not the electrodes (attached the log file for your reference)?

P.S: Previously I have asked about the availability of the noncolinear SOC with hybrid functional for device calculation within the NEGF framework is available or not and got the reply from Ulrik that it would be implemented in the newer release. Could you please confirm if the error I'm getting is due to the non-implementation?

Waiting for your quick response!

Thank you,

Sumit

2

General Questions and Answers / Spin flip components of transmission function

« on: April 29, 2022, 13:16 »

Hi,

I was wondering if it is possible to print the 'DownUp' component of the transmission function while doing the non-collinear spin-orbit calculation of a molecular junction?

As from the output, only the 'Up,' 'Down,' 'Re(UpDown),' and 'Im(UpDown)' components are returned by the program, whereas the 'UpDown' components are spin-flip components, but there should be 'DownUp' component as well. My question: is it possible to print 'Re(DownUp)' and 'Im(DownUp)' components in the same spirit as the previous spin-flip components returned by the program?

Any help/comment will be highly appreciated.

Thanks

Sumit

3

General Questions and Answers / How can I print Hamiltonian and overlap matrix for a molecular junction device?

« on: April 4, 2022, 17:18 »

Hi,

While doing device NEGF-DFT calculation, is it possible to print the Hamiltonian and Overlap matrices?

Please suggest how to print/extract them from a converged NEGF-DFT calculation.

I really appreciate any help you can provide.

Sumit

4

General Questions and Answers / Use of Hybrid functional in device calculation with spin-orbit interaction

« on: September 16, 2021, 14:03 »

Hi,

I was trying to calculate IV characteristics for molecular junction in LCAO calculator, the spin-orbit coupling (non-collinear) is implemented in the LCAO calculator for pure functional. My question is it possible to do transport calculation with spin-orbit coupling in molecular junction with hybrid functional like HSE06? Because when I'm selecting hybrid functional calculation the calculator is automatically changed itself to the Unpolarized configuration. Is there any way out or I'm making something conceptually very wrong?

Waiting for your quick response!

Thank You

Sumit

5

General Questions and Answers / Zero Bias Transmission

« on: June 9, 2021, 13:49 »

While calculating transmission at zero bias in a molecular junction device, is it required to consider the whole DFT-NEGF cycle? As per my knowledge, the non-equilibria is the consequence of bias voltage (non-linear regime). At 0 bias (equilibrium), the transmission coefficient can be calculated from the equilibrium part of the density matrices; the non-equilibrium part of the density matrices will be zero. Is it possible to consider only the DFT cycle without NEGF formalism to calculate transmission at 0 bias? However, the DFT-NEGF considers integration over both equilibrium and non-equilibrium density matrices.

Looking forward to your response/comments...

Thanks

Sumit