[QE-users] plot_num=11: strange behavior with GBRV PPs

[Pietro Delugas]

Hi 
I guess it depends on the choice done for the local potential of the pseudo. 
Here’s a comparison of the local potential of the GBRV and PseudoDojio  Na pseudos. The bump in the local potential is compensated by the nonlocal parts of the pseudopotential. 
Pietro 



Sent from Mail for Windows 10

From: Christoph Wolf
Sent: Monday, October 19, 2020 7:01 AM
To: Quantum Espresso users Forum
Subject: [QE-users] plot_num=11: strange behavior with GBRV PPs


Dear all,

I saw some strange behavior when calculating the WF using GBRV (1.4, 1.5) pseudos; basically what happens is that the potential inside the slab is always above Ef instead of below (i.e. the potential seems "mirrored" compared to any other PP I used). Everything else (EOS, ionic distances, ...) seems completely fine. Is there a reason why plot_num=11 produces this type of potential with this particular set of PPs?

I attached a plot of 3 ML NaCl for different PPs, I hope the mailing list allows this...

Best,
Chris 

-- 
IBS Center for Quantum Nanoscience
Seoul, South Korea

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201019/33fef030/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: compare.png
Type: image/png
Size: 13718 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201019/33fef030/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: plot-1.png
Type: image/png
Size: 11425 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201019/33fef030/attachment-0001.png>