Messages

136

General Questions and Answers / Re: Error with geometry optimization of rGO

« on: December 13, 2019, 14:28 »

See https://docs.quantumatk.com/manual/SE.html

In the current version of QuantumATK, only the DFTB and Hotbit parameter sets contain a repulsive pair potential term, and only these methods can be used for geometry optimizations.

137

General Questions and Answers / Re: Difference in making graphene nanosheet using repeating and using plugin

« on: December 13, 2019, 14:09 »

Can you see QuantumATK documentation?  https://docs.quantumatk.com/
You can search some docs related to building 2D or graphene.
I hope you find proper documents.

138

General Questions and Answers / Re: problem with the "stretch cell" plugin

« on: December 13, 2019, 13:53 »

Thanks for your report. It doesn't work correctly. I will report a bug to developer.

139

General Questions and Answers / Re: How can I do periodic boundary conditions?

« on: December 13, 2019, 13:31 »

Boundary conditions for each facet can also be set in Poisson solver, see https://docs.quantumatk.com/manual/includes/PoissonSolvers.html. 
Default is FFT for the bulk and FFT2D for the device.
You can setup the boundary condition in the Possion Solver.

140

General Questions and Answers / Re: How can I do periodic boundary conditions?

« on: December 6, 2019, 09:45 »

Sorry to be inconvenient to link it incorrectly.
I will report it.
You can also access  QuantumATK documents in the https://docs.quantumatk.com/
The tutorial of building the nanosheet with a hole is https://docs.quantumatk.com/tutorials/nanosheet_hole/nanosheet_hole.html

141

General Questions and Answers / Re: the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)

« on: December 6, 2019, 09:25 »

If you prefer to use older version of move tool, upcoming release Q-2019.12 includes it as naming of "Advanced "in the move tool.

142

General Questions and Answers / Re: Creating a supercell from unit cell

« on: November 11, 2019, 09:09 »

I would like to recommend the relaxation of the supercell after optimization of unitcell. It will be easier to converge the criteria. And it depends on  how accuracy you need.

143

General Questions and Answers / Re: Question on calculation of Dipole

« on: October 25, 2019, 09:24 »

Can you describe how to calculate the dipole from your script in detail? 

144

General Questions and Answers / Re: the average Hartree difference potential under an external electric field

« on: October 24, 2019, 12:00 »

You need to change the boundary condition(Right electrode: DirichletBoundaryCondition) under an external electric field as mentioned in the reference paper, while as Neumann boundary condition without an electric field in the one probe device.
When I tested it using the default condition in P-2019.03 except boundary condition(Dirichlet) and voltage(Left=0, Right=1 V to mimic the reference), I can see the HartreeDifferencePotential biased by voltage. (See the attachment)

145

General Questions and Answers / Re: Not getting bandstructure after completing the simulation

« on: October 1, 2019, 10:03 »

Are you sure to save the bandstructure? And didn't you see the bandstructure object  on the labfloor? if it is the same name with configuration(hdf5), it will add on the same file name with different object ID.  You can check your log file to be sure the completion of bandstructure calculation.

146

General Questions and Answers / Re: how to build phospherene nanoribbon in atkvnl with hydrogen passiviated edge

« on: October 1, 2019, 08:57 »

We don't support 2016.03 anymore. But usually it is located in the builder or viewer.
In the Graphics > Graphics Properties > Atoms, you may see Fuss factor as default is 1.10. Try to increase it.

147

General Questions and Answers / Re: how to build phospherene nanoribbon in atkvnl with hydrogen passiviated edge

« on: September 30, 2019, 08:36 »

You know how to build phosphorene nanoribbon with hydrogen passivated edge. But your problem seems to see the broken bond after optimization. If it is, can you increase the Fuzz factor in the Graphics properties in the builder?

148

General Questions and Answers / Re: Optimization structure

« on: September 25, 2019, 08:51 »

It will be included in the upcoming release 2019.12.

149

General Questions and Answers / Re: Can ATK calculate local DOS of a bulk configuration?

« on: September 4, 2019, 08:39 »

You can do it using the post process from the DOS analysis. After calculation of DOS analysis, you will get the DOS object in your labfloor. Open the DOS analyzer. When you select the structure where you want to see the local DOS using the mouse, it shows the local DOS with selected atom indices. It works in the bulk and slab.

150

General Questions and Answers / Re: work function of bulk material

« on: August 30, 2019, 10:20 »

QuantumATK can use slab model or surface green's function (one probe) to calculate the work function because work function will depend on the surface facet. If you have a reference paper of the bulk work function, let us know about it.  That would be great.