Messages

31

General Questions and Answers / Negative Mulliken Population

« on: April 2, 2020, 16:41 »

Hello everyone

I need some information about what negative mulliken population means? Also in general how to calculate charge transfer from Mulliken population analysis?

32

Scripts, Tutorials and Applications / Re: how to view electron density with isosurface option

« on: March 24, 2020, 15:36 »

Hello

Can you please explain what changing isovalue does? I can see that changing isovalue shows different electron densities but how do I know which isovalue to use?

33

General Questions and Answers / Re: Isovalue in VNL

« on: March 24, 2020, 15:30 »

Hi

Can you please explain how to select isovalue for electron density visualization? and what does isovalue signify?
From what I understand electron density is a function of three spatial variables and hence a 3D sphere, each isovalue represents the surface of constant radius on that sphere. Please correct me if I am wrong here.

34

General Questions and Answers / Isovalue

« on: March 23, 2020, 23:48 »

Hi

Can you please explain how to select isovalue for electron density visualization? and what does isovalue signify?
From what I understand electron density is a function of three spatial variables and hence a 3D sphere, each isovalue represents the surface of constant radius on that sphere. Please correct me if I am wrong here.

35

General Questions and Answers / Re: Compare Data

« on: March 23, 2020, 23:43 »

Please can someone help me with this?

36

General Questions and Answers / Re: Band Structure and Density of States

« on: March 23, 2020, 23:20 »

Hi
I am having a similar issue when I try to plot DOS for carbon nanotube (10,0) which is definitely semiconducting and has a bandgap. Bandstructure shows the bandgap but DOS shows a small value at fermi level. However when I plotted the same DOS in older version 13.8.1 this issue was not there. Now I have 2019 version and it gives this issue.

37

General Questions and Answers / Re: Using ultrasoft pseudopotentials in ATK

« on: March 13, 2020, 02:58 »

Hi

I don't see the ultrasoft pseudopotential in version 2019. Has it been included yet or not?

38

General Questions and Answers / Re: Transmission Spectrum for unit cell vs device

« on: March 6, 2020, 18:02 »

So there is no need to construct a device which is made by repeating the same unit cell?

39

General Questions and Answers / Compare Data

« on: February 28, 2020, 21:12 »

While comparing two or more transmission spectra using 'compare data' it only shows the sum curve. Is there a way to compare transmission spectra of just spin up or spin down curves?

40

General Questions and Answers / Transmission Spectrum for unit cell vs device

« on: February 28, 2020, 17:52 »

https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html

The tutorial in this link says that transmission spectrum for a perfect periodic system  can be calculated from unit cell and detailed device setup is not required. Can I use this method to study the transmision spectrum of carbon nanotubes adsorbed with metal atoms?
Is the transmission given by this method is for an infinite tube and if I make a device that is for finite tube?

41

General Questions and Answers / Re: k-points for transport calculation

« on: January 23, 2020, 21:00 »

can you please explain what you mean by vacuum padding thickness?

42

General Questions and Answers / Re: different transmission for unit cell and device

« on: July 10, 2019, 15:49 »

Thank you so much for the response.

43

General Questions and Answers / Parallelization in ATK 13.8

« on: May 20, 2019, 17:44 »

I wanted to ask if parallelization is posssible in 13.8 version. I have followed all the steps in the old tutorial but my job manager still does not give any option for running in parallel.

44

General Questions and Answers / Re: different transmission for unit cell and device

« on: May 17, 2019, 19:48 »

I would be thankful if someone can please respond to this.

45

General Questions and Answers / Re: Transmission Spectrum vs bandstructure

« on: May 13, 2019, 16:44 »

Thank you so much for clarification