Messages

61

General Questions and Answers / Re: New TB set for black Phosphorous

« on: November 21, 2016, 21:29 »

Okay but is it possible to optimize the parameters with ATK? Maybe carry out a optimization to fit the GW/ HSE bands with a starting TB set (deafult)?

62

Installation and License Questions / Re: Installation Problem 2016.3

« on: November 16, 2016, 13:51 »

You are right, I can install now. However this alert didn't come up for 2016.2 !

63

Installation and License Questions / Installation Problem 2016.3

« on: November 16, 2016, 11:56 »

Windows 10 showing smart screen filter alert, regarding the installer as unsafe. Please correct this.

64

General Questions and Answers / New TB set for black Phosphorous

« on: November 15, 2016, 18:37 »

Hi,
Could you add this recent published tight-binding parameters for black Phosphorous to your database (A. N. Rudenko and M. I. Katsnelson Phys. Rev. B 89, 201408(R))? or maybe just help in conversion to appropriate file format , for the "user defined" SK sets 

https://arxiv.org/pdf/1404.0618.pdf

Final published paper

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.201408

65

General Questions and Answers / Re: Spectral current extract data

« on: October 29, 2016, 17:31 »

Thanks

66

General Questions and Answers / Re: negative phonon in phonon band structure

« on: October 26, 2016, 18:25 »

It goes away with optimization. But keep in mind that you optimize with DFT first.

67

General Questions and Answers / Re: Spectral current extract data

« on: October 25, 2016, 23:08 »

How can this script be modified to consider only selected/ specified biases. I have bias 0 to 2 Volt in steps of 0.2 V but need spectral density upto only 1.0 V.
My python isn't very good so help will be appreciated.

68

General Questions and Answers / Eelctron Localization function and electron density

« on: October 25, 2016, 20:59 »

How are the electron localization function and the electron density calculated in ATK fundamentally different? And what more information may be derived from the electrostatic difference potential as compared to the electron difference density?

69

Scripts, Tutorials and Applications / Re: How to measure the Diameter of nanowire??

« on: October 21, 2016, 22:43 »

See the book by Dresselhaus, Saito and Dresselhaus, Physical Properties of Carbon Nanotubes. It's THE text for nanotube physics.

70

General Questions and Answers / Re: LDOS colormap plots

« on: October 20, 2016, 13:45 »

Okay, good.

71

General Questions and Answers / LDOS colormap plots

« on: October 20, 2016, 12:39 »

Is it possible to plot device LDOS like the ones shown in

http://www2.kobe-u.ac.jp/~lerl2/j_research01.html

with ATK? If not could you kindly develop a script for same.

72

General Questions and Answers / Re: Nanotube workfunction

« on: October 20, 2016, 12:02 »

Okay, thanks.

73

General Questions and Answers / Re: Nanotube workfunction

« on: October 20, 2016, 10:52 »

Is it okay to do it for a unit nano tube (ring) or it has to be a large supercell?

74

General Questions and Answers / Nanotube workfunction

« on: October 19, 2016, 13:43 »

How to simulate workfunction of a CNT using quantumwise?

75

General Questions and Answers / Re: Visualize vdW forces

« on: October 4, 2016, 10:28 »

Okay thanks.