QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: Peng on December 27, 2018, 09:56
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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?
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It is not supported in QuantumATK 2018 either.
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Oh, anyway, thank u.
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It is not supported in QuantumATK 2018 either.
may i ask the transmisson spectra is support SOC in 2018 version