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Strange phonon dispersion curve


Chronological Thread 
  • From: iloveabinit@gmail.com
  • To: forum@abinit.org
  • Subject: Strange phonon dispersion curve
  • Date: Mon, 25 Sep 2006 13:41:55 +0200

Dear Abinit users:

Thank your for your reading my problem!
I got a strange phonon dispersion curves. I calculated phonon energies for
some different q points.
In most cases, it looks good, but at some q points the phonon energies are
very large, about several thousand cm-1. I don’t know what cause such strange
large phonon energies.
I post the input file and the output file. I will be very appreciated for any
help!

The input file:

ndtset 14
#Set 1 : ground state self-consistency
getwfk1 0
kptopt1 1
nqpt1 0
tolvrs1 1.0d-18
rfphon1 0
#Q vectors for all datasets
nqpt 1
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt9 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt10 2.50000000E-01 0.00000000E+00 5.00000000E-01
qpt11 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt12 2.50000000E-01 2.50000000E-01 5.00000000E-01
qpt13 5.00000000E-01 2.50000000E-01 5.00000000E-01
qpt14 5.00000000E-01 5.00000000E-01 5.00000000E-01
#Set 2 : Response function calculation of d/dk wave function
iscf2 -3
kptopt2 2
rfphon2 0
rfelfd2 2
tolvrs2 0.0
tolwfr2 1.0d-22
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.
getddk3 2
kptopt3 2
rfelfd3 3
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all
datasets)
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 6
rfdir 1 1 1
tolvrs 1.0d-8
#Definition of the unit cell
acell 7.5985355706E+00 7.5985355706E+00 1.3397443718E+01
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#Definition of the atom types
ntypat 3
znucl 9 17 82
#Definition of the atoms
natom 6
typat 1 1 2 2 3 3
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 6.4636449169E-01
5.0000000000E-01 0.0000000000E+00 -6.4636449169E-01
0.0000000000E+00 5.0000000000E-01 2.0872733663E-01
5.0000000000E-01 0.0000000000E+00 -2.0872733663E-01
nband 29
ixc 1
ecut 60.0
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5
iscf 5
nstep 1000
diemac 4.0

The output file for the phonon energies

The abnormal phonon at Phonon wavevector 0.25000 0.25000 0.00000; 0.50000
0.50000 0.00000; 0.25000 0.25000 0.50000; 0.50000 0.50000 0.50000. There
exists the large energies about several thousand cm-1. while others seem
normal with the largest one about 300 cm-1.

Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon frequencies in cm-1 :
- -4.279038E+00 -4.272713E+00 4.373034E+00 4.917298E+01 4.917302E+01
- 8.612552E+01 8.612582E+01 9.715112E+01 1.144157E+02 1.393646E+02
- 1.393646E+02 1.644024E+02 1.798777E+02 1.798777E+02 2.336043E+02
- 2.455143E+02 2.455143E+02 2.949092E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000
Phonon frequencies in cm-1 :
- 3.192804E+01 3.392083E+01 4.927854E+01 6.677409E+01 8.405157E+01
- 1.019854E+02 1.121193E+02 1.134872E+02 1.323993E+02 1.429140E+02
- 1.474018E+02 1.619763E+02 1.924395E+02 2.292376E+02 2.367425E+02
- 2.390494E+02 2.645327E+02 2.792528E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
Phonon frequencies in cm-1 :
- 4.623658E+01 4.637531E+01 6.176620E+01 6.177976E+01 1.075140E+02
- 1.078472E+02 1.269595E+02 1.276292E+02 1.432491E+02 1.434879E+02
- 1.460605E+02 1.463663E+02 2.122655E+02 2.189954E+02 2.274861E+02
- 2.304586E+02 2.588828E+02 2.611382E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000
Phonon frequencies in cm-1 :
- 4.555156E+01 7.357367E+01 8.125790E+01 8.934373E+01 8.998305E+01
- 1.302243E+02 1.411050E+02 1.572370E+02 1.736949E+02 2.154605E+02
- 2.216928E+02 2.290339E+02 2.702617E+02 2.720580E+02 1.299044E+03
- 1.301870E+03 2.491297E+03 2.492445E+03
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.00000
Phonon frequencies in cm-1 :
- 5.392477E+01 5.394164E+01 6.341308E+01 6.342768E+01 1.035714E+02
- 1.037492E+02 1.151564E+02 1.158268E+02 1.352023E+02 1.352181E+02
- 1.570877E+02 1.570912E+02 1.852159E+02 1.863178E+02 2.203978E+02
- 2.206967E+02 2.724635E+02 2.729087E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon frequencies in cm-1 :
- 6.275207E+01 6.275761E+01 1.022723E+02 1.024415E+02 1.043890E+02
- 1.043928E+02 1.496535E+02 1.499704E+02 1.680470E+02 1.691888E+02
- 2.047381E+02 2.054285E+02 2.765027E+02 2.785749E+02 1.832179E+03
- 1.832195E+03 3.523518E+03 3.523636E+03
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon frequencies in cm-1 :
- 2.481760E+01 2.481886E+01 4.827377E+01 4.827384E+01 5.892294E+01
- 9.590842E+01 1.009042E+02 1.009043E+02 1.195030E+02 1.195033E+02
- 1.644244E+02 1.853880E+02 1.855820E+02 1.855820E+02 2.336307E+02
- 2.443775E+02 2.443776E+02 3.587588E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.50000
Phonon frequencies in cm-1 :
- 3.670399E+01 3.999837E+01 4.897277E+01 5.281315E+01 9.591533E+01
- 1.024686E+02 1.030269E+02 1.118549E+02 1.257712E+02 1.313344E+02
- 1.576650E+02 1.630150E+02 1.957273E+02 2.294008E+02 2.354659E+02
- 2.360860E+02 2.410068E+02 2.992700E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon frequencies in cm-1 :
- 4.654286E+01 4.665432E+01 4.774321E+01 4.782902E+01 1.152466E+02
- 1.160208E+02 1.236515E+02 1.237080E+02 1.424104E+02 1.439222E+02
- 1.443342E+02 1.448216E+02 2.127744E+02 2.193770E+02 2.297358E+02
- 2.317711E+02 2.555331E+02 2.580663E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.50000
Phonon frequencies in cm-1 :
- 4.844015E+01 7.524718E+01 8.084402E+01 9.020657E+01 1.004436E+02
- 1.249523E+02 1.347598E+02 1.544090E+02 1.797366E+02 2.121968E+02
- 2.222779E+02 2.295650E+02 2.364594E+02 2.799176E+02 1.299620E+03
- 1.302017E+03 2.491635E+03 2.492020E+03
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.50000
Phonon frequencies in cm-1 :
- 4.900866E+01 4.908555E+01 6.121504E+01 6.124819E+01 1.079681E+02
- 1.082573E+02 1.261325E+02 1.261610E+02 1.290467E+02 1.295480E+02
- 1.441531E+02 1.451253E+02 1.856025E+02 1.864816E+02 2.200743E+02
- 2.201720E+02 2.710332E+02 2.714365E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon frequencies in cm-1 :
- 6.242250E+01 6.242690E+01 1.001331E+02 1.002546E+02 1.073382E+02
- 1.073962E+02 1.473111E+02 1.476311E+02 1.633786E+02 1.691719E+02
- 2.069319E+02 2.074886E+02 2.550029E+02 2.643759E+02 1.832636E+03
- 1.833175E+03 3.523455E+03 3.523601E+03




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