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How to get rid of the warning "The dynamical matrix was incomplete : phonon frequencies may be wrong ..."


Chronological Thread 
  • From: zfhou@mail.edu.cn
  • To: forum@abinit.org
  • Subject: How to get rid of the warning "The dynamical matrix was incomplete : phonon frequencies may be wrong ..."
  • Date: Sun, 1 May 2005 18:40:07 +0200

Dear abinit users,

I have tried to calculate the dielectric tensor of HfO2 with tetragonal
structure containing 12 atoms or 6 atoms, using Hartwigsen-Goedecker-Hutter
LDA psp for Hf and O. In my calculation, the cutoff energy is 35 Ha and the
k-point mesh is 7 x 7 x 5. However the warning "The dynamical matrix was
incomplete : phonon frequencies may be wrong ..." occured in output file.
Except the increasment of cutoff energy, k-points and convergence tolerance,
is there any other rule-of thumb to get rid of this warning?

I have tested to increase the k-point mesh and convergence tolerance, this
warning can't be removed.

In addtion, I have used the same pseduopotentials and cutoff energy to
calculate the cubic HfO2. Although I got a larger dielectric tensor than the
values in PRB69,184301(2004)(G.-M.Rignanese, et al), there was no such waning
in the calculation.

Your suggestions and helps will be greatly appreciated!
zhufeng

----------input file for tetragonal HfO2--------
ndtset 3

#Ground state calculation
kptopt1 1
tolvrs1 1.0d-18
iscf1 5

#Response Function calculation : d/dk
rfelfd2 2
rfdir2 1 1 1
nqpt2 1
qpt2 0.0 0.0 0.0

getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-18

#Response Function calculation : electric field perturbation and phonons
rfphon3 1
rfatpol3 1 2
rfelfd3 3
rfdir3 1 1 1

nqpt3 1
qpt3 0.0 0.0 0.0

getwfk3 -2
getddk3 -1

kptopt3 2
tolvrs3 1.0d-10
iscf3 5

#Definition of the unit cell
acell 6.7261613019E+00 6.7261613019E+00 9.7644094669E+00
angdeg 90.0 90.0 90.0

#Definition of the atom types
spgroup 137
ntypat 2
znucl 72 8
natom 6
typat 2*1 4*2
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 1.9835156639E-01
0.0000000000E+00 5.0000000000E-01 6.9835156639E-01
5.0000000000E-01 0.0000000000E+00 -1.9835156639E-01
5.0000000000E-01 0.0000000000E+00 3.0164843361E-01

#Definition of the k-point grid
ngkpt 7 7 5

#Definition of the SCF procedure
ecut 35.0
nstep 60
diemac 3.0
nband 60
ixc 2
----------------------END-------------------------------------



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