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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