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

[Sayandeep GHOSH]

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
Re: [QE-users] Phonon calculation with DFT-D3 correction (mail-archive.com)<https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44417.html>

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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