Messages

61

General Questions and Answers / Re: my calculation is not converged in SCF iteration.

« on: February 26, 2018, 14:04 »

Hi,

you are using the default SG15-Medium basis set, which is quite long-ranged. My initial suggestion would be to:

1) Increase the length of the Au electrode to 6 layers;
2) Increase the number of Au layers in the central region to at least 11 layers;
3) Increase the length of the graphene region in the central region to 10 graphene layers;
4) Increase the length of the graphene electrode to 4 graphene layers.

See the attached image.

Regards,
Daniele.

62

General Questions and Answers / Re: K-Points and Repetitions

« on: February 19, 2018, 09:56 »

Yes, the density of k-points will stay constant, independently on the number of repetitions and chirality. 
Regards,
Daniele

63

General Questions and Answers / Re: Running multiple VNL

« on: January 16, 2018, 09:10 »

It would be great if you could contact us through the support channel for this: https://support.quantumwise.com/portal/newticket

64

General Questions and Answers / Re: phonon transmission and thermoelectic-job shows error with Huckel caln

« on: December 13, 2017, 13:49 »

Hello,

I can run your script without any problems on my local machine. The error that you see at the end of the calculations indicates that the machine were you are running the calculation has send a message to ATK to stop, and points at two possible causes:

1) insufficient memory
2) Exceeded walltime

Regards,
Daniele.

65

General Questions and Answers / Re: Hydrogen terminated Silicene nanoribbon

« on: December 12, 2017, 10:05 »

You create silicene using the Crystal Builder plugin in the Builder, and then passivate it with H atoms using the Custom passivator in the Builder (under Coordinate Tools).

66

Installation and License Questions / Re: How to build Nanowire of TiO2 from bulk

« on: December 11, 2017, 08:53 »

You can use the Nanowire plugin in the Builder.

67

General Questions and Answers / Re: Nanopowder and Nanoparticle

« on: December 11, 2017, 08:51 »

To construct a nanoparticle of an arbitrary material, you can use the  Wulff Constructor plugin in the Builder.

68

General Questions and Answers / Re: ARPACK error in photocurrent

« on: December 11, 2017, 08:47 »

Looks like a converge problem. I would first try to reproduce the error with the latest version available. ATK 2017.2. If the errror still occur, could you post the input file that generated the error, so that we can have a look?
Thanks,
Daniele.

69

General Questions and Answers / Re: Transfer integral between to molecules

« on: December 7, 2017, 11:28 »

Hello,

Yes, there are a number of more or less complicated method. You might want to have a look at:
'Effect of Electronic Polarization on Charge-Transport Parameters in Molecular Organic Semiconductors'
J. AM. CHEM. SOC. 2006, 128, 9882-9886

Regards,
Daniele

70

General Questions and Answers / Re: Fecl3 layer structure

« on: December 7, 2017, 09:10 »

If you know the crystalline structure, you can either find for example a CIF file and import it, or use the crystal builder: https://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html

71

General Questions and Answers / Re: component of phonon transmission

« on: December 7, 2017, 09:08 »

No, unfortunately it is not possible at the moment, but we will take your request into consideration.

72

General Questions and Answers / Re: Hubbard-U Term, Spin Polarization and Geometry Optimization

« on: December 4, 2017, 09:13 »

Yes, in principle the geometry optimization and electronic structure calculation on the optimized geometry should be done at the same level of theory

73

General Questions and Answers / Re: Optical spectrum in plane wave calculation

« on: December 4, 2017, 09:05 »

You are right. The OpticalSpectrum analysis is not implemented for plane-waves.

74

General Questions and Answers / Re: Themoelectric calculation

« on: December 1, 2017, 08:44 »

What do you mean by Tc and TH? Also, if they depend on thermoelectric quantities, and they are not readily available in QuantumATK, they can probably be calculated using some NanoLanguage scripting.
Regards,
Daniele

75

General Questions and Answers / Re: How to remove all the basis set for a specific atom in a calculation

« on: November 28, 2017, 12:40 »

I do not think so, the basis set and the potential has to be used together.
Also, I don't understand why you want to do it. It would be great if you could provide some more details.