Messages

151

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

« on: August 29, 2019, 11:35 »

Unfortunately, I don't have an experience in the case of work function for bulk.

152

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

« on: August 28, 2019, 09:08 »

The work function is the energy required to remove an electron from the Fermi level of a cleaved crystal to the vacuum level. In section III of the reference paper (Phys. Rev. B 96, 195309), QuantumATK recommends to calculate the work function using the surface green's function or slab model.

153

General Questions and Answers / Re: Dynamical Matrix study object: Phonons in bulk silicon

« on: April 12, 2019, 10:49 »

Do you use Job manager? You can edit the number of processors or threads of your machine.

154

General Questions and Answers / Re: Dynamical Matrix study object: Phonons in bulk silicon

« on: April 12, 2019, 09:28 »

It seems related to the parallel process in your server. When I tested it in  https://docs.quantumatk.com/tutorials/dynamical_matrix/dynamical_matrix.html using the 2018.06-SP1 and P-2019.03 in my laptop using 1 cpu, it was successfully finished within 10 seconds. 

155

General Questions and Answers / Re: how to do lattice constant minimization for orthorhombic crystal ?

« on: April 12, 2019, 09:08 »

If you want to keep the space group during the optimization, you can constraint only for the Fix Space Group in the Optimize Geometry.

156

General Questions and Answers / Re: structure optimization

« on: April 3, 2019, 14:09 »

It seems not to work together. If you relax one of lattice vectors, it usually loses the space group.

157

General Questions and Answers / Re: the py script of atk-2018.06 version can be run by 2019-03 version

« on: March 18, 2019, 11:18 »

Yes, it is possible. But you need to check the default condition between P-2019.03 and 2018 version. I would like to notice one if you run it using the newer version, you cannot open the hdf5 file in the older version.

158

General Questions and Answers / Re: is the hartree_difference_potential flat?

« on: December 10, 2018, 11:12 »

Please see the linked tutorial which is shown using the electrostatic difference potential according to the different doping levels.
https://docs.quantumwise.com/tutorials/nisi2-si/nisi2-si.html

159

General Questions and Answers / Re: Legends @ Projected DOS

« on: November 2, 2018, 12:24 »

Did you try to use customize on the right hand side click of mouse?
There are some options for the figure.

160

General Questions and Answers / Re: How to caculate ElectronDiffrenceDensity？

« on: August 3, 2018, 13:05 »

I think you red the initial configuration.
If you want to analyze the optimized configuration, you need to read the optimized configuration from the calculated your nc file.
Can you change your configuration?
bulk_configuration = nlread('H4-V.nc', object_id='gID001')[-1]
 

161

General Questions and Answers / Re: classical optimization and molecular dynamic

« on: August 2, 2018, 11:43 »

It depends on the ForceField parameters, system size, element types and your interesting topics and so on.
You can check your decorated carbon nanotube structure with ATK-ForceField.
If you need to make an equilibrium state in a range of constant temperatures, there are several methods of NVT and NPT.

162

General Questions and Answers / Re: InSe

« on: August 1, 2018, 14:10 »

Great.
I attached how to build it by me.
But it depends on the customized way and design.
I hope it is helpful to build your device using my way.

163

General Questions and Answers / Re: InSe

« on: July 31, 2018, 09:09 »

Do you want to build one layer device such an attachment?   

164

General Questions and Answers / Re: InSe

« on: July 30, 2018, 14:11 »

In order to build a device, you need a periodic structure in your bulk.
I repeated c=3 in the repeat of Bulk Tools in the Builder.(One periodic is for left electrode, another one is for central and other is for right electrode).
Then I did Device from Bulk in the Device Tools of Builder.
Please see the attachment.
I hope it is what you want.

165

General Questions and Answers / Re: problem in bias dependent charge transfer and mulliken population analysis

« on: July 30, 2018, 13:58 »

Your script is the customized one and this error is from "name 'calculator_builder' is not defined".
Actually, I don't know the 'calculator_builder'.

Please see the manual to use the script.
https://docs.quantumwise.com/manual/Types/MullikenPopulation/MullikenPopulation.html#mullikenpopulation-c

You can also use the GUI (NanoLab) which is very easy to analyze the MullikenPopulation.
You just open the Scripter and add the Analysis from File(load your calculation) and MullikenPolulation.