Messages

31

General Questions and Answers / Re: Mobility calculation on graphene

« on: June 25, 2020, 02:22 »

Dear Dr. Gunst ,

Is it possible to calculate the mobility of a spin-polarized structure, such as a 2D magnetic monolayer?

Thank you.

32

General Questions and Answers / Re: superconducting transition temperature

« on: June 17, 2020, 10:25 »

Thank you Dr. Gunst .

 It is great if you can share a script of calculating the Tc of superconducting before a new version released with this feature.

33

General Questions and Answers / superconducting transition temperature

« on: June 17, 2020, 06:27 »

Dear Sir,

Bease on the ATK calculations (2019.12.sp1), could one get the superconducting transition temperature from the Allen – Dynes formula,  like the Quantum Espresso does.

Thank you.

34

News and Announcements / Fermi velocity

« on: June 11, 2020, 04:01 »

Dear Sir,

 I know it is easy to obtian the fermi velocity at a specific k point from the tutorial. 
https://docs.quantumatk.com/manual/Types/calculateVelocity/calculateVelocity.html

However,  how to calculate and plot the Fermi verlocity in 2D and 3D BZ space like the attachment of MgB2 ?   

Thank you so much.

35

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: June 9, 2020, 15:21 »

Thank you very much, Dr. Blom.  I  get it.   

36

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: June 8, 2020, 14:18 »

Dear Dr. Blom,

Would you like to give the two new files of hexplot.py and transmission_hexplot.py for a spin polarization calculation?   The present version of the both scripts does not work for a spin-resolved calculation.

Thank you very much.

37

General Questions and Answers / Re: phonon spectral function

« on: May 12, 2020, 14:24 »

Thank you Dr. Markussen .

38

General Questions and Answers / Re: the topological invariants in tutorial "Bi2Se3 topological insulator"

« on: May 12, 2020, 14:23 »

Dear Sir,

Would you like to update the script to calculate the topological invariants ? It does not work for the newest version 2019.12.sp1.

Thank you so much.

39

General Questions and Answers / Re: phonon spectral function

« on: May 7, 2020, 05:50 »

Dear Dr.  Khomyakov,

I mean the spectral function of phonon like  the Fig. 6 in the following paper

PHYSICAL REVIEW MATERIALS 4, 045403 (2020)

So, how can one obtain that picture by using the newest version 2019.12.sp1. ?  (for example, http://ollehellman.github.io/page/workflows/minimal_example_1.html), is it beyond the newest version?

Another, how can one  obtain the electron and phonon linewidth? (for example, the Fig.3 to Fig. 6 obtained by EPW  http://epw.org.uk/Documentation/B-dopedDiamond)

Thank you so much.

40

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: May 6, 2020, 03:58 »

Thank you Dr. Blom.

The new script works now. It is great!!!   

Expect you or other experts could update some other scripts for the neweast version 2019.12.sp1,  for examples,
     2) the script to plot the spin texture  for the newest version 2019.12.sp1
    3) the script for calculating the topological invariants

41

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: May 5, 2020, 11:36 »

Thank you Dr. Blom.
It seems that your script does not work for the new version 2019.12.sp1. 
The attachment is the input and output files for the transmission of graphene obtained by the newest version.
If possible, would you like to test and update the new srcipt to obtain the hexgonal transmission picture using the attachments.

Thank you so much again.

42

General Questions and Answers / phonon spectral function

« on: May 1, 2020, 01:56 »

Dear Sir,
Is it possible to obtain the phonon spectral function (includinng the weight of each phonon mode) like the attachment?

Thank you so much.

43

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: April 30, 2020, 16:06 »

Thank you Dr. Blom for your new script.

It works now. However, a strange pic is printed, as shown in the attachment named "pic".
It seems that the new script doesn't need the transmission sprectum and only reads the band structure?   

I just got the band of graphene from input.py and the pic from the new script.

The new script seems only to  print the Fermi surface of CBM or VBM (like the Ferm_ surface.py script in the examples https://docs.quantumatk.com/tutorials/topological_insulator_bi2se3/topological_insulator_bi2se3.html)? not the transmission coefficient?
So, 1 ) Would you like to update the script to plot the transission coefficients in the hexgonal?
     2) Would you like to update the script to plot the spin texture  for the newest version 2019.12.sp1?
    3) It's great if you can also update the script for calculating the topological invariants
   
Thank you so much.

44

Scripts, Tutorials and Applications / Re: Hexagonal plot of transmission coefficients

« on: April 28, 2020, 04:51 »

Dear Dr. Blom,

Would you like to update this script for the latest version?   It doesn't work for the 2019.12.sp1 version.

Thank you so much.

45

General Questions and Answers / Re: different Transmission

« on: November 15, 2019, 01:33 »

Thank you so much, Petr.
I get it.