QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on March 10, 2016, 12:20

Title: LOCPOT 1D projector bug
Post by: Dhirendra 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.

Title: Re: LOCPOT 1D projector bug
Post by: Umberto Martinez 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.