[QE-users] Phonon calculation with DFT-D3 correction

[Jing Lian Ng]

Hello all,

I am currently trying to perform phonon calculation with DFT-D3 correction.
Based on what I read from d3hess.x documentation, I believe I can include
dispersion effects on vibrational frequencies by:

   1. Relax / Scf calculation
   2. run d3hess.x
   3. run ph.x

However, I encounter an error on step2, with the error message being:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        28
     from pbcgdisp : error #         1
     Atom displacement not implemented with the threebody term
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My input file for scf is as follows:

##########################################################################
/
&SYSTEM
   ntyp             = 1
   nat              = 2
   ibrav            = 0
   ecutwfc         = 100
   ecutrho         = 400
   vdw_corr = 'DFT-D3'
/
&ELECTRONS
   mixing_mode     = 'plain'
   mixing_beta     = 0.3
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
H 1.008 H.upf

CELL_PARAMETERS angstrom
5.21657500000000 0.00000000000000 0.00000000000000
0.00000000000000 6.04926000000000 0.00000000000000
-6.40884630521040 0.00000000000000 36.38325638013446
##########################################################################

Can someone advise on what could be the possible error? Thanks!
-- 
Best regards,
*Jing Lian Ng*, PhD Student
Wang Material Group
The University of Texas at Austin | McKetta Department of Chemical
Engineering <http://che.utexas.edu> | Wang Materials Group
<https://wangmaterialsgroup.com/>
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