Recent Posts

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Questions and Answers / Re: How to set the magnetization of the electrodes ?
« Last post by Petr Khomyakov on Yesterday at 11:31 »
You can set it using Initial State for that. Please take a look at these tutorials
https://docs.quantumatk.com/tutorials/fe_mgo_fe/fe_mgo_fe.html and https://docs.quantumatk.com/tutorials/transmission_atomic_chain/transmission_atomic_chain.html
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Questions and Answers / How to set the magnetization of the electrodes ?
« Last post by ainunK on Yesterday at 06:03 »
Dear sir,

Im a newbie to Quantum ATK. I want to study on graphene (AGNR) based logic gates. I have difficulties to understand on how to set magnetization of the electrodes and where to set it in Quantum ATK. I want to set magnetization of left electrode to -1 (magnetized) and right electrode is set to 0 (non-magnetic).
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Questions and Answers / Re: IdVd Characteristics calculation -Error Message
« Last post by chitrapandy on November 20, 2019, 03:26 »
I used the restart configuration which is provided in the manual but still unable to run the script ended with the error in the restart_configuration. attached the log file and script.
Thank you
Regards
Chitra
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Questions and Answers / Crystallographic and effective mass directions
« Last post by ams_nanolab2 on November 18, 2019, 17:26 »
Are the masses given by the effective mass analyzer aligned with the real space directions or they are with the k-space directions.
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Questions and Answers / NPT calculation
« Last post by NW on November 18, 2019, 13:15 »
Dear ATK experts,

Is it possible to consider NPT calculation in MD for slab configuration?
Because I need to decrease the pressure in my system up to 10**(-10)mbar but I have a slab system.

Thanks for your help.
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Questions and Answers / Re: different Transmission
« Last post by Roc2019 on November 15, 2019, 01:33 »
Thank you so much, Petr.
I get it.
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Questions and Answers / Re: different Transmission
« Last post by Petr Khomyakov on November 14, 2019, 23:51 »
I do not know if they are actually different or not, but what one may see comparing these 2 plots, that transmission spectrum is plotted on log/linear scale on the left-hand/right-hand plot, i.e., transmission profiles look different, but the actual numbers should be the same.
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Questions and Answers / different Transmission
« Last post by Roc2019 on November 14, 2019, 14:40 »
Dear Sir,

Why the Transmission in the Projected Local DOS (with the Device DOS method) is different from the transmission spectrum, as shown in the attachment.
Thanks.
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Questions and Answers / Re: Incorporating periodic boundary condition in monolayer
« Last post by Petr Khomyakov on November 13, 2019, 15:21 »
You can impose periodic boundary condition on each of the 6th facets of your simulation box by treating your system as Bulk Configuration, which is assumed by default in the Builder. Boundary conditions for each facet can also be set in the Scripter or actual script when setting up the Poisson solver, see https://docs.quantumatk.com/manual/includes/PoissonSolvers.html.
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Questions and Answers / Re: Creating a supercell from unit cell
« Last post by Petr Khomyakov on November 13, 2019, 15:16 »
Please read the manual page https://docs.quantumatk.com/manual/Types/OptimizeGeometry/OptimizeGeometry.html and the tutorial https://docs.quantumatk.com/tutorials/geometry_optimization/geometry_optimization.html.
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