Potential shift due to parabolic pbc correction

[Johanna W.]

Hi all,

I am working on slab calculations (Pt with adsorbates) with Quantum Espresso 7.3 & Environ 3.1. I use the parabolic pbc correction. In general, it works really well, however, in my output file I cannot find the potential shift due to the parabolic correction. I do get the warning that I should add it to the Fermi energy though ("WARNING: you are using the parabolic pbc correction; the potential shift above must be added to band and Fermi energies") - do I need to activate the output of the potential shift somehow? In the internet I found that there should be a line "the potential shift due to Guassian-smeared nuclei is ..." - or is this something different?

I attach my output file to this message.

Best wishes

Johanna

[Eric Read]

Since Environ 3.1, the potential shift from the parabolic correction is automatically added to the Fermi Energy and the Band energies so you do not need to worry about it. The warning pertains to Environ version <3.1 where you do have to manually add it in.  I will check the Environ source code to see if we potentially forgot to remove that warning in Environ 3.1.

[Eric Read]

Just to clarify, are you using the latest commit of Environ or specifically the release named Environ v3.1?

[Brad Ayers]

Hi Eric,

This is still printed for me  in Environ 3.1 , the shift from reference potential  is commented out since it is added already, but the warning still remains , it might be worth doing a PR to remove this to avoid future confusion. 

it is on line 1580 in the setup.f90 :

'''

 SUBROUTINE print_environ_potential_warning(this) 
'''

many thanks,

Brad

[Johanna W.]

Hi all, thanks for your answers! I use the Environ v3.1. Best wishes, Johanna