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Messages - mlee

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106
General Questions and Answers / Re: Unit Cell size
« on: July 6, 2020, 06:55 »
You will see the convergence (constant) near the boundary through the HartreeDifferencePotential or ElectrostaticDifferencePotential analysis if it has proper vacuum length.

108
General Questions and Answers / Re: Semi-emprical methods
« on: July 3, 2020, 08:29 »
Have you checked https://docs.quantumatk.com/manual/AtomicData.html#sect3-atomicdata-se-huckel ?
There are some more information how to use Slater–Koster basis sets.

109
General Questions and Answers / Re: Unit Cell size
« on: July 3, 2020, 08:18 »
If you need to confirm the vacuum size around the actual structure, you can analyze the HatreeDifferencePotential or ElectrostaticDifferencePotential to see the convergence. 

110
You are right. You can edit each line invisibly using the plot editor. But we don't support the customized script for it.

111
It prints out automatically at each step after density matrix report in the log file. After looping the SCF, you can see the convergence report.  Left electrode calculation is done firstly, then right electrode and central region are followed. 

112
It is hard to say the accuracy of thickness and dielectric. Because it really depends on the materials and method (basis set, k-point sampling, etc). There is no formula. But you can test some thickness such as references using the ElectrostatcDifferencePotential analysis tool to check the convergence correctly. If there is structural periodicity in the electrodes of the A and/or B directions, we recommend to use the minimal because it can be speed up and reduce the memory usage.

113
It will be helpful to read MEAM manual: https://docs.quantumatk.com/manual/Types/MeamPairPotential/MeamPairPotential.html
You can also see the example.

114
If the material has large depletion(screening) region, it may require enough length.
https://docs.quantumatk.com/tutorials/inas_p-i-n_junction/inas_p-i-n_junction.html

If you have a defect in a bulk, it affects in the larger width. Therefore dielectric will be effected by defect.
But if it is pristine, these effect will be less.

115
The below link shows the device configuration and pn junction. In the device calculation, you can implement the simulation domain in the central region.

https://docs.quantumatk.com/tutorials/atk_transport_calculations/atk_transport_calculations.html
https://docs.quantumatk.com/tutorials/inas_p-i-n_junction/inas_p-i-n_junction.html

116
 I saw the message of the bad termination of one of your application processes, ..at compute-0-2 in the log file.
Can you try to run again? It was running until 15/25 even in requiring a tighter tolerance than the default.

117
Which version do you use? The tutorial version is 2015. Current version uses the minimal electrode, but can adjust the electrode extension in the central region. When you create the device from bulk,  you can create the larger electrode extension if it is enough longer in z-direction. Another option you can find is electrode size for selecting the left or right electrode extension length. 

118
Sorry to be inconvenient. The linked video was released in 2012. The tutorial has been changed.
If you are interested in Au-Pentacene interface, the below tutorials will be helpful:

https://docs.quantumatk.com/tutorials/interfaces.html
https://docs.quantumatk.com/tutorials/molecular_junction/molecular_junction.html

If you have in trouble to build your interface, let me know about it.


119
You can see them in the log file or some analysis files. Try to run QuantumATK.

120
See the linked documentary page for QuantumATK:
https://docs.quantumatk.com/

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