« previous next »
Pages: [1]   Go Down

Author Topic: LOCPOT 1D projector bug  (Read 3803 times)

0 Members and 1 Guest are viewing this topic.

Offline Dhirendra

  • Heavy QuantumATK user
  • ***
  • Posts: 57
  • Country: in
  • Reputation: 0
    • View Profile
LOCPOT 1D projector bug
« on: March 10, 2016, 12:20 »
Hi, I find that the 1D projector LOCPOT is calculated wrongly. I used the script here, https://github.com/compphys/ase_tools/blob/master/scripts/vtotav.py
which gives the correct value of the workfunction. The I precisely suspect the factor 4 that is being divided unnecessarily, can you please check this.
Logged

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
Re: LOCPOT 1D projector bug
« Reply #1 on: March 10, 2016, 16:07 »
Thanks for reporting the issue, we are aware of it and we will fix it as soon as possible.
This is only present for non-polarized calculations.
We'll keep you posted as soon as this is fixed.
Logged
Pages: [1]   Go Up
« previous next »