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Messages - njuxyh_1

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1
General Questions and Answers / Re: MTP no active learning is suitable for MD simulation at 300K~600K?
« on: February 27, 2024, 05:36 »
Dear staff:
Please give some information or hints.

Thank you.

2
General Questions and Answers / MTP no active learning is suitable for MD simulation at 300K~600K?
« on: February 16, 2024, 14:18 »
Hi all.
I just wanted to make sure something. I'm a bit confused about the MTP after the initial crystalTrainingRandomDisplacement. no active learning is involved. I was wondering if it's safe to use such an MTP for molecular dynamics simulations, The temperature of the simulation is between 300k and 600k, and the crystals are still in crystal form. Could you help me out with this? Thanks!

3
General Questions and Answers / the SWB model calibration usage problem of FET2DSentaurusModelCalibration calcu
« on: June 2, 2022, 09:00 »
Dear Support:
i am trying the FET2DSentaurusModelCalibration calculation, and the first step- QATK atomistic modeling has been done.

i have another machine in which the Sentaurus-TCAD-vO-2018.06 has been installed,  so I am wondering the second and third step:
1. the Sentaurus- 2018 version can be used together with QATK?
2, the reference web https://docs.quantumatk.com/manual/Types/FET2DDeviceSetupParameters/FET2DDeviceSetupParameters.html
told us to use the job manager of QATK to submit the job, I am wondering how to process it?  because the input file named *.py  is ATK generated， and the machine installed Sentaurus-TCAD did not install ATK at all.  in fact, the manual told us it is better to separate the  QATK machine and TCAD machine.
3, if I used the job manager to submit the job, how to set the ATK executable path in the Environment tab?
4. if i did not use job manager to submit the SWB job, is there any way to generate the input file which can be handled by Sentaurus?

thank you

4
General Questions and Answers / how to continue the MD calculation for the PBS: job killed: walltime 604832
« on: May 20, 2022, 16:06 »
Hi support:

i have an MD job stopped for job killed: walltime 60482, i do not want to restart the MD calculation from begin, for it lasted one week and has finished 7000 steps
so i want to continue the stopped MD calculation.  how to perform the continued job.

thanks very much

5
General Questions and Answers / Re: Spectral Current Plot in Tutorial
« on: May 20, 2022, 15:55 »
  me too, how to get the spectra current

6
General Questions and Answers / how to set the Jobmanager setup details of FET2DSentaurusModelCalibration calcu
« on: April 4, 2022, 15:24 »
Dear support:
 i want to try the new functional module of FET2DSentaurusModelCalibration, but as the FET2DSentaurusModelCalibration guide said
it should specify the STROOT, STRELEASE, STDB, LD_LIBRARY_PATH,  SWB_SITE_SETTINGS_DIR, -  LM_LICENSE_FILE ,
i don not know the where are STROOT,LD_LIBRARY_PATH？ they are in installation fold of ATK?
whart is STRELEASE? hwo to get the version information?
LM_LICENSE_FILE is the atk license file?

so would you please give me some hit to specify the information?

thanks very much.

7
General Questions and Answers / it is possible to calculate the electron transport under spin-orbit coupling
« on: November 4, 2021, 14:22 »
Dear Support:
i want to calculate the electron transport for a material with strong spin-orbit coupling
and
i set the exchange-correlation below:
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE



 -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [
    (0, 1.0, 0.0*Degrees, 0.0*Degrees),
    (1, 1.0, 0.0*Degrees, 0.0*Degrees),
    (2, 1.0, 0.0*Degrees, 0.0*Degrees),
    (3, 1.0, 0.0*Degrees, 0.0*Degrees),
    (4, 1.0, 0.0*Degrees, 0.0*Degrees),
    (5, 1.0, 0.0*Degrees, 0.0*Degrees),
    (6, 1.0, 0.0*Degrees, 0.0*Degrees),
    (7, 1.0, 0.0*Degrees, 0.0*Degrees),

iv_curve = IVCurve(
    configuration=device_configuration,
    biases=biases,
    energies=numpy.linspace(-2,2,101)*eV,
    kpoints=kpoint_grid,
    self_energy_calculator=RecursionSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
    log_filename_prefix="ivcurve_"
    )


but the results seems no spin-polarized effect, see the attachment. so I am wondering it is possible to calculate the electron transport under spin-orbit coupling?


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