1
General Questions and Answers / Re: Interfering and non-interfering contributions of the transmission function
« Last post by MolFET93 on Today at 13:06 »Thank you! I'll give a try.
Recent Posts
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Scripts, Tutorials and Applications / Re: spatial region extended into the centre region, not calculated during electrode
« Last post by techenthusiast on Yesterday at 10:34 »Thank You for your prompt response. One small doubt is that -
In this example ( https://docs.quantumatk.com/tutorials/ivcharacteristics/ivcharacteristics.html ) we can visualize the explanation for two sided [top, bottom] gate & dielectric
But the procedure for IV study for cylindrical wrap around gate is similar to this? or maybe different or maybe do-able with the same above tutorials
(https://docs.quantumatk.com/manual/Types/IVCharacteristics/IVCharacteristics.html#usage-example)
Kindly advise. Thank You very much once again.
In this example ( https://docs.quantumatk.com/tutorials/ivcharacteristics/ivcharacteristics.html ) we can visualize the explanation for two sided [top, bottom] gate & dielectric
But the procedure for IV study for cylindrical wrap around gate is similar to this? or maybe different or maybe do-able with the same above tutorials
(https://docs.quantumatk.com/manual/Types/IVCharacteristics/IVCharacteristics.html#usage-example)
Kindly advise. Thank You very much once again.
3
Scripts, Tutorials and Applications / Re: spatial region extended into the centre region, not calculated during electrode
« Last post by Anders Blom on May 21, 2024, 20:48 »Spatial regions are not supposed to be contacts, since they will not be able to conduct hold any current. They are only meant to be used for electrostatic control, like gates. Your source and drain need to be fully atomistic structures which are part of the DFT-NEGF calculation.
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General Questions and Answers / Re: Information and Capabilities of Pretrained MTPs in Force Field Library for MD
« Last post by Anders Blom on May 21, 2024, 20:30 »If you go outside the domain where the potentials are trained you can easily see such effects, yes. Which MTP in particular are you trying to use?
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Installation and License Questions / Re: Is there any limitation for number of execution of Simulation?
« Last post by Anders Blom on May 21, 2024, 20:29 »Yes, there is always a limit, but what it is depends on your license.
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General Questions and Answers / Missing SK Parameters from Install
« Last post by schintapalli on May 21, 2024, 20:13 »Hello,
I am working through the examples found here:
https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html.
I am thrown the following error after running the setup:
"NL.ComputerScienceUtilities.Exceptions.NLValueError: The Slater-Koster parameters file Mo-Mo.skf was not found.
The full file path should be: C:\Program Files\QuantumATK\QuantumATK-V-2023.09\share\tightbinding\cp2k\Mo-Mo.skf"
However, I cannot find the Mo-S.skf parameters in the quantumATK install. How can I update the tightbinding/ SK parameter directory?
I am working through the examples found here:
https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html.
I am thrown the following error after running the setup:
"NL.ComputerScienceUtilities.Exceptions.NLValueError: The Slater-Koster parameters file Mo-Mo.skf was not found.
The full file path should be: C:\Program Files\QuantumATK\QuantumATK-V-2023.09\share\tightbinding\cp2k\Mo-Mo.skf"
However, I cannot find the Mo-S.skf parameters in the quantumATK install. How can I update the tightbinding/ SK parameter directory?
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General Questions and Answers / Inelastic current of a molecular junction
« Last post by ml1019 on May 21, 2024, 13:41 »Dear All,
I tried to calculate the inelastic current of a molecular junction. However, the current curve is peculiar. It goes negative and forms a peak before it goes up again. Does anyone have any idea on this negative peak? Would it be a calculation error?
My calculation procedure:
After normal DFT routine, the dynamical matrix is calculated at 0 bias. Due to the lack of computational resources, the dynamical matrix is calculated at gamma point and reused at finite bias calculations. Then I obtain the inelastic current with LOE methods.
Please find attached the I(V) and my inputs.
Thank you for your help.
Best regards,
Ml1019
I tried to calculate the inelastic current of a molecular junction. However, the current curve is peculiar. It goes negative and forms a peak before it goes up again. Does anyone have any idea on this negative peak? Would it be a calculation error?
My calculation procedure:
After normal DFT routine, the dynamical matrix is calculated at 0 bias. Due to the lack of computational resources, the dynamical matrix is calculated at gamma point and reused at finite bias calculations. Then I obtain the inelastic current with LOE methods.
Please find attached the I(V) and my inputs.
Thank you for your help.
Best regards,
Ml1019
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Installation and License Questions / Is there any limitation for number of execution of Simulation?
« Last post by techenthusiast on May 21, 2024, 11:05 »Good afternoon,
Is there any limitation for number of execution of Simulation? Some time its showing licensing error.
Thank You.
Is there any limitation for number of execution of Simulation? Some time its showing licensing error.
Thank You.
9
General Questions and Answers / Information and Capabilities of Pretrained MTPs in Force Field Library for MD
« Last post by msingh96 on May 20, 2024, 18:29 »Hello QuantumATK users, this is my first post in the forum. I have started using QuantumATK for the MTP functionality it provides as advertised here: https://www.synopsys.com/manufacturing/quantumatk/atomistic-simulation-products/machine-learned-force-fields.html.
One exciting thing I found was the library of pretrained MTPs made available for users: https://docs.quantumatk.com/manual/ForceField.html#pretrained-moment-tensor-potential-mtp-parameter-sets
However I am struggling to use these effectively. I am running into two errors.
1. the nose-hoover thermostats seem to fail/atoms seem to explode for certain interfaces
2. atoms leave simulation regime and MD simulation stalls.
I am wondering if there are any examples or information about the training data (structures) for these pretrained potentials.
Regards and Thanks, Mayur
One exciting thing I found was the library of pretrained MTPs made available for users: https://docs.quantumatk.com/manual/ForceField.html#pretrained-moment-tensor-potential-mtp-parameter-sets
However I am struggling to use these effectively. I am running into two errors.
1. the nose-hoover thermostats seem to fail/atoms seem to explode for certain interfaces
2. atoms leave simulation regime and MD simulation stalls.
I am wondering if there are any examples or information about the training data (structures) for these pretrained potentials.
Regards and Thanks, Mayur
10
Scripts, Tutorials and Applications / spatial region extended into the centre region, not calculated during electrode
« Last post by techenthusiast on May 17, 2024, 17:06 »Good evening, Hope you are doing well. Just to ask :
How to give proper metallic contact to source & drain in quantum atk . It's showing "Spatial regions extending into the electrodes are ignored during the electrode calculation"
Just to ask
:how to avoid or solve " spatial region extended into the centre region, not calculated during electrode calculation in quantum atk"
Thank you
How to put proper dielectric & metal exactly at the centre region of the device?
Kindly let me know. Thank you.
How to give proper metallic contact to source & drain in quantum atk . It's showing "Spatial regions extending into the electrodes are ignored during the electrode calculation"
Just to ask
:how to avoid or solve " spatial region extended into the centre region, not calculated during electrode calculation in quantum atk"
Thank you
How to put proper dielectric & metal exactly at the centre region of the device?
Kindly let me know. Thank you.