46
General Questions and Answers / Re: Questions about the functions of Molecular Dynamics
« on: March 10, 2021, 15:47 »
You need to define the force field parameter with bonded and non-bonded terms.
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47
General Questions and Answers / Re: How to extract the core level in the LCAO calculations?
« on: March 9, 2021, 16:29 »
What kind of analysis do you use? Band alignment for the 2-probe device can usually analyze using the projected local density of states. It shows the bulk and edge of band. Does the core level mean the bulk part?
48
General Questions and Answers / Re: Questions about the functions of Molecular Dynamics
« on: March 9, 2021, 16:19 »
You can use the NEB calculation. After finishing the NEB calculation, you can see it in the movie tool.
Available force fields in QuantumATK are shown in the ForceFieldCalculator. If you cannot find the force field of Mo in the ForceFieldCalculator, QuantumATK doesn't include it. You need to add the Mo force field parameter using the Potential Editor. Otherwise you need to use DFT code instead of force field parameter.
Available force fields in QuantumATK are shown in the ForceFieldCalculator. If you cannot find the force field of Mo in the ForceFieldCalculator, QuantumATK doesn't include it. You need to add the Mo force field parameter using the Potential Editor. Otherwise you need to use DFT code instead of force field parameter.
49
Scripts, Tutorials and Applications / Re: Non-equilibrium momentum exchange simulation
« on: March 5, 2021, 13:14 »
When you click the c-axis in Temperature Profile of the Edit Plot, the center of 3 icons in the below part will be active. You can use several fitting methods of the plot.
50
Scripts, Tutorials and Applications / Re: Non-equilibrium momentum exchange simulation
« on: March 5, 2021, 05:59 »
Recent version has been changed in Zmin and Zmax because you can use several plot fitting methods in the plot editor. See the plot edit in the below part of the graph.
51
General Questions and Answers / Re: Tremolox Package
« on: March 3, 2021, 11:32 »
See https://docs.quantumatk.com/manual/Types/TremoloXPotentialSet/TremoloXPotentialSet.html
In the Potential Editor, you can create new or edit it.
In the Potential Editor, you can create new or edit it.
52
General Questions and Answers / Re: Is it able to perform CDFT calculation
« on: March 1, 2021, 19:53 »
Unfortunately, QuantumATK doesn't have the CDFT feature.
53
General Questions and Answers / Re: surface area of unit cell
« on: February 26, 2021, 10:50 »
I am not sure about your question.
In the builder, you can use the swap axes if you need.
You can display the information of the active configuration in the builder.
In the builder, you can use the swap axes if you need.
You can display the information of the active configuration in the builder.
54
General Questions and Answers / Re: Is it possible to simulate changing the number of atoms via deposition?
« on: February 26, 2021, 10:43 »
See the below link:
https://docs.quantumatk.com/manual/Types/SurfaceProcessSimulation/SurfaceProcessSimulation.html
https://docs.quantumatk.com/tutorials/deposition_si/deposition_si.html
Recently QuantumATK is actively developing for the surface process simulation.
The results using the MDTrajectory from the surface process simulation can be visualized using the Movie Tool on the QATK LabFloor.
It is not able to change the number of atoms in the simulation.
https://docs.quantumatk.com/manual/Types/SurfaceProcessSimulation/SurfaceProcessSimulation.html
https://docs.quantumatk.com/tutorials/deposition_si/deposition_si.html
Recently QuantumATK is actively developing for the surface process simulation.
The results using the MDTrajectory from the surface process simulation can be visualized using the Movie Tool on the QATK LabFloor.
It is not able to change the number of atoms in the simulation.
55
Plugin Development / Re: Make more bonds
« on: February 22, 2021, 11:22 »
Recent version doesn't need to install additional plug-in. You can see the Fuzz factor in Graphics properties of builder.
56
General Questions and Answers / Re: Graphics
« on: February 19, 2021, 12:00 »
In the preferences of Nanolab, can you tick/untick the Graphics? Then, restart the computer and QuantumATK.
57
General Questions and Answers / Re: Bandstructure by using DFT+U
« on: February 12, 2021, 16:02 »
QuantumATK can use U parameter in LCAO. If you have a reference band structure, you can fit it changing the U parameter in LCAO.
58
General Questions and Answers / Re: Bandstructure by using DFT+U
« on: February 12, 2021, 15:19 »
The reference used Planewave. If you run in LCAO + GGA, U parameter should be optimized. It will be different U parameter from the U in Planewave.
59
General Questions and Answers / Re: H2 molecule dissociates during optimization
« on: January 12, 2021, 12:31 »
Can you use bulk using periodic boundary condition? This method fits in bulk calculation. In the molecular simulation, the multi-grid possion solver is recommend.
60
General Questions and Answers / Re: HOMO-LUMO of a slab+molecule system
« on: January 8, 2021, 10:54 »
I can confirm that HOMO is 388 and LUMO is 389.