Messages

1

General Questions and Answers / Re: Can ATK analyze TransmissionEigenstate with Noncollinear and SOC

« on: January 2, 2019, 13:35 »

Oh, anyway, thank u.

2

General Questions and Answers / Can ATK analyze TransmissionEigenstate with Noncollinear and SOC

« on: December 27, 2018, 09:56 »

Hi!

I am using Version 2017 to calculate TransmissionEigenstate of a structure with SOC. But it says :

Traceback (most recent call last):
  File "TransEni.py", line 17, in <module>
    energy_zero_parameter=AverageFermiLevel,
  File "zipdir/NL/Analysis/TransmissionEigenstate.py", line 122, in __init__
  File "zipdir/NL/Analysis/TransmissionEigenstate.py", line 516, in calculateTransmissionEigenstate
NL.ComputerScienceUtilities.Exceptions.NLValueError: Noncollinear and Spin-Orbit spin is currently not supported by TransmissionEigenstate.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
[mpiexec@Redhat0003] handle_pmi_cmd (./pm/pmiserv/pmiserv_cb.c:78): Unrecognized PMI command: abort | cleaning up processes
[mpiexec@Redhat0003] control_cb (./pm/pmiserv/pmiserv_cb.c:868): unable to process PMI command
[mpiexec@Redhat0003] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status
[mpiexec@Redhat0003] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:435): error waiting for event
[mpiexec@Redhat0003] main (./ui/mpich/mpiexec.c:901): process manager error waiting for completion

SOC is so essential for my analysis that I can not leave it out. Does other version support calculating TransmissionEigenstate with Noncollinear and Spin-Orbit spin?
 

3

General Questions and Answers / Re: A question about transmission spectrum of spin transport

« on: December 6, 2018, 13:08 »

 :)Thank you for your all replies again.

4

General Questions and Answers / Re: A question about transmission spectrum of spin transport

« on: December 5, 2018, 07:41 »

The supplements you gave to me is really hopeful. I had misunderstood the intrinsic meaning of elements in the transmission matrix before.   Thanks a lot.
As T(up) and T(down), which I put in the picture above, they represent diagonal elements exactly. The spin-orbit interaction is indepensable for my system.

I also would like to extract two off-diagonal elements from my results, how can I get T(real-down-up) and T(imag-down-up) in the using of ATK?

5

General Questions and Answers / Re: A question about transmission spectrum of spin transport

« on: December 3, 2018, 13:40 »

Thanks a lot for your timely reply
I am using ATK in 2017.0 version.  Here are my python script and log files. I also attach the part of data in transmission spectrum below.

6

General Questions and Answers / A question about transmission spectrum of spin transport

« on: December 1, 2018, 05:03 »

I started to run a spin  transport calculation of the molecules with 86 atoms. Due to the deficiency calculating resource in my department, I only used two different metal atom chains as electrodes, the one is Nickel, to inject the  spin, the other is Gold. It ran well. However it always happened to something strange in my spin transmission spectrum. No matter how I change my model, some of the real-up down and imag-up-down transmission  coefficient are nagative. I do not know if whether this phenomenon is caused by my asymmetry electrodes or other reasons.  I am a new beginner. Would you tell me what is the problem here?
Thanks!