Recent Posts

61

General Questions and Answers / how to build cylindrical gate geometry shape nanopore

« Last post by mansi on March 26, 2024, 21:51 »

Respected
          QuantumATK team

          how to build cylindrical gate geometry shape  nanopore

      thanks

62

General Questions and Answers / Re: How to calculate the current after introducing spin-orbit coupling?

« Last post by Anders Blom on March 26, 2024, 19:14 »

First of all, spin up and down are not good quantum numbers anymore when you introduce spin-orbit coupling (or noncollinear spin).

But it should still be possible to project the current on Up or Down in a script. Can you share more about the script you run and error message?

63

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

« Last post by Anders Blom on March 26, 2024, 18:31 »

Looks like the copy/paste from the webpage uses the null character instead of normal spaces. So just delete all spaces before "for" and "print" and change it to normal spaces.  Or, you can use the little "copy" icon in the code box, that seems to work properly.

64

General Questions and Answers / How to calculate the current after introducing spin-orbit coupling?

« Last post by guojunnan on March 26, 2024, 11:00 »

I want to calculate the current of a device after the introduction of spin-orbit coupling, and I need to see the spin-up and spin-down currents after the introduction of spin-orbit coupling? But my calculations can only yield currents in the xyz direction? How should I adjust it?

65

General Questions and Answers / Re: questions about surface green's function(SGF)

« Last post by bubble on March 24, 2024, 05:46 »

Any suggestion?thank you！

66

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

« Last post by kartiksamanta on March 22, 2024, 04:53 »

Dear Anders,

                   I am having the follwing error while writting the data file,
"File "/util/opt/atk/2022.12/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 876, in __run_atkpython
  File "transmission_hexplot-kartik-modified.py", line 105
        for j in range(len(kvalues)):
SyntaxError: invalid character in identifier"

Could you please look into and send me a modified script?

With best,
Kartik

67

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

« Last post by Anders Blom on March 21, 2024, 21:19 »

The variables of relevance for this are kx, ky and zi. You can just loop over them and print to a text file in desired format, although I would argue that any analysis or plotting you want to do might be better done in Python...

Code: python

kvalues = ky[0]
for i in range(len(kvalues)):
    for j in range(len(kvalues)):
        print(kvalues[i], kvalues[j], zi[i,j])

68

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

« Last post by kartiksamanta on March 21, 2024, 18:45 »

Dear Anders,

                       Could you please let me know how to extract and write the data points for the kpoint (kx,ky) resolve transmission plot (kx,ky vs T at Fermi energy)  using  your  script transmision_hexaplot.py in a separate file ? If you could modify the script it would be very helpful.
Thanks!

With best,
Kartik

69

General Questions and Answers / Re: M3GNet energies

« Last post by Anders Blom on March 19, 2024, 20:51 »

You are not telling it to print anything...
Add nlprint(total_energy) and you will see the energy printed

70

Installation and License Questions / Cannot assign more than 5 cores for AKMC

« Last post by pshinyeong on March 19, 2024, 10:29 »

Hello,

I am trying to run AKMC with cluster but it seems that I can't assign more than 6 cores. When using low calculation parameter with lcao 1 node 7 cores, qatk_quantum licensed number of users already reached appears.. When using forcefield to run AKMC 1 node 7 cores, qatk_forcefield licensed number of users already reached appears too. 

Considering that AKMC is quite heavy calculation, I don't understand why the licenses stated above can only allow one core per license. It seems that I have 5 qatk_quantum and qatk_forcefield license each.

Is there a way around this?

Thank you