[QE-users] Error in Phonon calculation while considering DFT-D3 corrections

[Ghosh, Prasenjit]

Dear Sayandeep, 

What this message means is that phonons with DFT-D3 correction is not implemented in QE. 
I do not know whether this has been implemented in the latest version. May be the developers can comment. 
If it is not implemented, you cannot compute the phonons with DFPT. 

However, you can use the finite displacement/frozen phonon method to compute the phonons. 
Hope this helps. 

With regards, 
Prasenjit 
IISER Pune 


From: "Sayandeep GHOSH" <Sayandeep.GHOSH at umons.ac.be> 
To: "users" <users at lists.quantum-espresso.org> 
Sent: Tuesday, August 13, 2024 8:12:32 PM 
Subject: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections 

Hello all, 

Currently I was trying to calculate the phonon for kagome materials. Hence, I have to consider the DFT-D3 correction. 

>From what I've gathered from the d3hess.x documentation, the process to include dispersion effects on vibrational frequencies should be as follows: 


    1. Perform a relaxation or SCF calculation. 
    2. Run d3hess.x. 
    3. Run ph.x. 
However, I was getting the following error in the second step. The error message is as follows: 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
task # 12 
from pbcgdisp : error # 1 
Atom displacement not implemented with the threebody term 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 

I incorporated the changes which was discussed in the following 
[ https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44417.html | Re: [QE-users] Phonon calculation with DFT-D3 correction (mail-archive.com) ] 

Please find the input for scf calculation (scf.in) 

&CONTROL 
calculation = 'scf', 
restart_mode = 'from_scratch' 
prefix = 'CVS', 
outdir = './output', 
verbosity = 'high' 
tstress = .true. 
tprnfor = .true. 
etot_conv_thr = 1.0D-12 
forc_conv_thr = 1.0D-7 

/ 
&SYSTEM 
ibrav = 4 
celldm(1) = 10.636266035055442 
celldm(3) = 1.66503783444 
nat = 9 
ntyp = 3 
ecutwfc = 37 
ecutrho = 148 
occupations = 'smearing', 
smearing = 'gaussian', 
degauss = 0.0015, 
vdw_corr = 'grimme-d3', 
dftd3_threebody = .false. 
/ 
&ELECTRONS 
electron_maxstep = 200 
conv_thr = 1.D-6 
/ 

ATOMIC_SPECIES 

ATOMIC_POSITIONS (crystal) 
Cs -0.0000000000 0.0000000000 0.5000000000 
V 0.5000000000 0.0000000000 -0.0000000000 
V -0.0000000000 0.5000000000 0.0000000000 
V 0.5000000000 0.5000000000 0.0000000000 
Sb 0.6666666870 0.3333333430 0.7485578106 
Sb 0.3333333130 0.6666666270 0.2514421894 
Sb 0.3333333130 0.6666666270 0.7485578106 
Sb 0.6666666870 0.3333333430 0.2514421894 
Sb -0.0000000000 0.0000000000 0.0000000000 

K_POINTS automatic 
9 9 4 0 0 0 

###################################################### 
And the input file for d3hess.x (d3hess.in) 
&INPUT 
prefix = 'CVS', 
outdir = './output', 
filhess = 'CVS.hess', 
step = 1.0d-3 
/ 
########################################################### 

Could anyone help me figure out this error? 
Thanks in advance. 

Regards, 
Sayandeep Ghosh 
Laboratory for Chemistry of Novel Materials, Materials Research Institute, 
Université de Mons - UMONS 
Place du Parc, 20, B-7000 MONS (Belgium) 


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