Author Topic: xsf or axsf format file  (Read 191 times)

0 Members and 1 Guest are viewing this topic.

Offline Roc2019

  • Regular ATK user
  • **
  • Posts: 43
  • Country: cn
  • Reputation: 0
    • View Profile
xsf or axsf format file
« on: September 12, 2021, 05:47 »
Dear Developers,

Is it possible to read the xsf and axsf format files ( which is produced by QE code and can be read by Xcrysden code ) by QATK?   If not, is there a plan to add this feature?

Thanks.

Roc

Offline Anders Blom

  • QuantumATK Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 5012
  • Country: dk
  • Reputation: 85
    • View Profile
    • QuantumATK at Synopsys
Re: xsf or axsf format file
« Reply #1 on: September 15, 2021, 21:18 »
Are you thinking of full output files to analyze e.g. the electron density, or you just want to get the atomic structures?
QuantumATK can already read the native QE output files, see https://docs.quantumatk.com/tutorials/espresso_bs_dos/espresso_bs_dos.html

Offline Roc2019

  • Regular ATK user
  • **
  • Posts: 43
  • Country: cn
  • Reputation: 0
    • View Profile
Re: xsf or axsf format file
« Reply #2 on: September 16, 2021, 13:38 »
Thank you Dr. Blom.

I want to view the xsf or axsf files inlcuding the charge density, vibrational mode, etc.  It seems that the 2020.09.sp1 can not read them.  In addition, it could be better to read or set the Fermi energy of QE output, then the shown band structure (energy zero point) in VNL is relative to the Fermi level.

Thanks.

Roc

 

Offline Anders Blom

  • QuantumATK Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 5012
  • Country: dk
  • Reputation: 85
    • View Profile
    • QuantumATK at Synopsys
Re: xsf or axsf format file
« Reply #3 on: September 16, 2021, 20:22 »
A few specific data types might be possible to import, like charge density, but we are not putting much priority on interfacing other packages these days, to be honest, especially after we implemented our own plane-wave basis set, and have a much more efficient HSE model in LCAO than you can even find in plane-wave.

So it's much easier to calculate these with QuantumATK, then you can visualize anything you want :-)