[QE-users] [QE-user] Dipole correction with xdm correction

Yuvam Bhateja yuvamb16 at gmail.com
Thu Aug 27 17:52:20 CEST 2020


 Hello experts,

I want to apply vdw and dipole correction on my heterogeneous cell with
Cr2O3 and graphene stacked along with 13 A of vacuum.
I am employing vdw_corr="XDM" with my system and want to employ dipole
correction too.
I am using USPP with revPBE XC functional.

I used the values of xdm_a1 and xdm_a2 from the list mentioned but under
PAW pseudopotential. There was no mention of the USPP.

In dipole correction I do not want any external electric field, So I used
eamp = 0.000

I want to know how to determine the value for other parameters like, edir,
emaxpos and eopreg?
I should mention again, I do not want to apply any external field.

I am attaching my input file

Can someone please give some insight over this?

Please also mention if you find other glitches like choice of vdw
correction or pseudopotential, etc.

Thank you in advance.

Regards
Yuvam Bhateja
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200827/0d473b26/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: single.opt_4.58_dip_dftd3.in
Type: application/octet-stream
Size: 3261 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200827/0d473b26/attachment.obj>


More information about the users mailing list