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Re: [abinit-forum] Phonon frequencies and group theory

From: Mozhgan Amini <mozhganamini@yahoo.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Phonon frequencies and group theory
Date: Tue, 18 Nov 2008 09:47:00 -0800 (PST)
Domainkey-signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; h=X-YMail-OSG:Received:X-Mailer:Date:From:Subject:To:In-Reply-To:MIME-Version:Content-Type:Message-ID; b=FV2gl7Oc2Mx4ca3DjllFXKEHPg6+L97ub2Oy4kr8+vcNn55A6Yof6PmKvwDpi/EQ3RknSuBEQvBNWF2FteXNSNZAj6RAenxMhNhsSHSLCZ+/f7mhkZTNK/HIvpkpSyhDMweP07g8bpgEsBnWS+fFykxgRYe/SDMOgHOFGEwtTwk=;

Dear Matthieu,

As you said, I attached my anaddb output file for tetragonal phase of PbTiO3 to this email.

I have 15 modes for PbTiO3 (12optic+3acoustic), but from those 12 optic modes I don't know how to show them with symmetry elements (which of them is A1 or E or B1..)?

and are these frequencies both Raman and IR modes?

thanks alot,

mozhgan

--- On Sun, 11/2/08, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
Subject: Re: [abinit-forum] Phonon frequencies and group theory
To: forum@abinit.org
Date: Sunday, November 2, 2008, 9:02 PM

Check the anaddb output file, for the q=0 phonons. It will give you the characters of each of the modes wrt each of the symmetry operations. Then you match those to the character tables of the irreducible representations of the group, and you can assign the A1 E B1 etc...

Matthieu

On Sat, Nov 1, 2008 at 9:58 AM, <mozhganamini@yahoo.com> wrote:

Dear all,

I have done Response Function(1-5) to compute phonon frequencies of PbTiO3 and
I got 15 frequencies.
Could anyone tell me that, is it possible to demonstrate these frequencie in
standard group theory? (gamma= 4A1+5E+B1)
if yes, how can I indicate these frequencies by symmetry elements(A1,E,B1)?

Thanks alot in advance

Best Regards,
Mozhgan Amini

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

Version 4.6.5 of ANADDB
(sequential version, prepared for a P6/Linux computer)

Copyright (C) 1998-2005 ABINIT group .
ANADDB comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

Starting date : Wed 12 Nov 2008.

================================================================================

-outvars9: echo values of input variables ----------------------

Flags :
dieflag 2
Miscellaneous information :
eivec 1
asr 1
chneut 1
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00
1.000E+00
Second list of wavevector (cart. coord.) :
nph2l 1
qph2l
1.00000000E+00 0.00000000E+00 0.00000000E+00
0.000E+00

================================================================================

read the DDB information and perform some checks

-begin at tcpu 0.032 and twall 0.067 sec

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.5919790 0.0000000 0.0000000 G(1)= 0.1317180 0.0000000
0.0000000
R(2)= 0.0000000 7.5919790 0.0000000 G(2)= 0.0000000 0.1317180
0.0000000
R(3)= 0.0000000 0.0000000 8.0854577 G(3)= 0.0000000 0.0000000
0.1236788
Unit cell volume ucvol= 4.6603078E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Now the whole DDB is in central memory

================================================================================

Dielectric Tensor and Effective Charges

-begin at tcpu 0.040 and twall 0.075 sec

anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges

The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 0.002086 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.002091 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.005236 0.000000

Effective charge tensors after
imposition of the charge neutrality,
and eventual restriction to some part :
atom displacement
1 1 3.629364E+00 0.000000E+00 -6.328170E-16
1 2 8.203597E-16 3.629363E+00 -1.693961E-15
1 3 -1.136148E-14 0.000000E+00 3.368505E+00
2 1 5.967256E+00 0.000000E+00 2.699749E-15
2 2 1.139143E-15 5.967255E+00 4.883422E-15
2 3 -2.497517E-14 0.000000E+00 5.150038E+00
3 1 -2.112359E+00 0.000000E+00 -1.826611E-15
3 2 -1.116472E-15 -2.112360E+00 -2.529377E-15
3 3 2.643444E-13 0.000000E+00 -4.342364E+00
4 1 -2.589793E+00 0.000000E+00 1.019636E-16
4 2 3.326633E-17 -4.894463E+00 -3.544712E-16
4 3 -1.211594E-13 0.000000E+00 -2.088084E+00
5 1 -4.894468E+00 0.000000E+00 -3.422850E-16
5 2 -8.762962E-16 -2.589794E+00 -3.056124E-16
5 3 -1.068484E-13 0.000000E+00 -2.088094E+00
Now, the imaginary part of the dynamical matrix is zeroed

================================================================================

Treat the first list of vectors

-begin at tcpu 0.044 and twall 0.080 sec

Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 6.274431E-04 6.274446E-04
7.884468E-04 1.018962E-03 1.018964E-03 1.268967E-03 1.331716E-03
1.331727E-03 1.534602E-03 2.896830E-03 2.896833E-03 3.506379E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.377078E+02 1.377082E+02
- 1.730441E+02 2.236362E+02 2.236367E+02 2.785061E+02 2.922779E+02
- 2.922803E+02 3.368062E+02 6.357807E+02 6.357813E+02 7.695613E+02

Eigendisplacements
(will be given, for each mode : in cartesian coordinates
for each atom the real part of the displacement vector,
then the imaginary part of the displacement vector)
Mode number 1 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 0.00000000E+00 0.00000000E+00 1.34537209E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 1.34537056E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 1.34537238E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 1.34538783E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 1.34537030E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 0.00000000E+00 1.34537082E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 1.34537509E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 1.34538017E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 1.34537616E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 1.34537705E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 1.34537089E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.34537516E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.34538024E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.34537712E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 1.34537623E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 6.274431E-04
; 1 0.00000000E+00 8.99123577E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -2.14469240E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 -2.29969054E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -1.95462183E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -9.71493291E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 6.274446E-04
; 1 8.99124375E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -2.14469070E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -2.29968447E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -9.71520182E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -1.95461642E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 7.884468E-04
; 1 0.00000000E+00 0.00000000E+00 9.10446293E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -2.10773056E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 -2.22478473E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -1.62916643E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -1.62914001E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 7 Energy 1.018962E-03
; 1 0.00000000E+00 1.63679989E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -1.70198869E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 5.04700126E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -3.36996581E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 1.71395571E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 8 Energy 1.018964E-03
; 1 1.63667685E-05 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.70199768E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 5.04699338E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.71417832E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -3.36968118E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 9 Energy 1.268967E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 4.14048108E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -4.14052492E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 10 Energy 1.331716E-03
; 1 0.00000000E+00 1.69544393E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 9.37193135E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 1.08171867E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -6.30523866E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -5.45152135E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 11 Energy 1.331727E-03
; 1 1.69540266E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 9.37205493E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.08176243E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -5.45150265E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -6.30569863E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 12 Energy 1.534602E-03
; 1 0.00000000E+00 0.00000000E+00 8.79363147E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 1.74464676E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 6.60468896E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -3.51016440E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -3.51013153E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 13 Energy 2.896830E-03
; 1 1.12784854E-05 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.12805535E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -7.39311496E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -1.33617888E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 5.30526171E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 14 Energy 2.896833E-03
; 1 0.00000000E+00 1.12782907E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -1.12807596E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 -7.39302848E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 5.30526338E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -1.33612499E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 15 Energy 3.506379E-03
; 1 0.00000000E+00 0.00000000E+00 3.02482913E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -1.47005070E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 5.20496080E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -5.98699124E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -5.98699967E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00

Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
Symmetry characters of vibration mode # 1
degenerate with vibration modes # 2 to 3
3.0 1.0 -1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 4
degenerate with vibration mode # 5
2.0 0.0 -2.0 0.0 0.0 0.0 0.0 0.0
Symmetry characters of vibration mode # 6
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 7
degenerate with vibration mode # 8
2.0 0.0 -2.0 0.0 0.0 0.0 0.0 0.0
Symmetry characters of vibration mode # 9
1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0
Symmetry characters of vibration mode # 10
degenerate with vibration mode # 11
2.0 0.0 -2.0 0.0 0.0 0.0 0.0 0.0
Symmetry characters of vibration mode # 12
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 13
degenerate with vibration mode # 14
2.0 0.0 -2.0 0.0 0.0 0.0 0.0 0.0
Symmetry characters of vibration mode # 15
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0

================================================================================

Treat the second list of vectors

-begin at tcpu 0.060 and twall 0.094 sec

Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 6.274431E-04 6.593488E-04
7.884468E-04 1.018962E-03 1.152078E-03 1.268967E-03 1.331716E-03
1.534602E-03 1.873193E-03 2.896833E-03 3.506379E-03 3.515146E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.377078E+02 1.447103E+02
- 1.730441E+02 2.236362E+02 2.528519E+02 2.785061E+02 2.922779E+02
- 3.368062E+02 4.111183E+02 6.357813E+02 7.695613E+02 7.714853E+02

Eigendisplacements
(will be given, for each mode : in cartesian coordinates
for each atom the real part of the displacement vector,
then the imaginary part of the displacement vector)
Mode number 1 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 0.00000000E+00 0.00000000E+00 -1.34537209E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -1.34537056E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 -1.34537238E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -1.34538783E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -1.34537030E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 2 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 0.00000000E+00 1.34537082E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 1.34537509E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 1.34538017E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 1.34537616E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 1.34537705E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 3 Energy 0.000000E+00
Attention : low frequency mode.
(Could be unstable or acoustic mode)
; 1 1.34537149E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.34537538E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 1.34537624E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 1.34537445E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 1.34537443E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 4 Energy 6.274431E-04
; 1 0.00000000E+00 8.99123577E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -2.14469240E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 -2.29969054E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -1.95462183E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -9.71493291E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 5 Energy 6.593488E-04
; 1 8.70099808E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -2.50412312E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -1.47282332E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -4.79981080E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -1.82150934E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 6 Energy 7.884468E-04
; 1 0.00000000E+00 0.00000000E+00 9.10446293E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -2.10773056E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 -2.22478473E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -1.62916643E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -1.62914001E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 7 Energy 1.018962E-03
; 1 0.00000000E+00 1.63679989E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -1.70198869E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 5.04700126E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -3.36996581E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 1.71395571E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 8 Energy 1.152078E-03
; 1 2.35780725E-05 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -5.94218294E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 4.98267310E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -2.81256940E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -6.97191013E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 9 Energy 1.268967E-03
; 1 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 4.14048108E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -4.14052492E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 10 Energy 1.331716E-03
; 1 0.00000000E+00 1.69544393E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 9.37193135E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 1.08171867E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 -6.30523866E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -5.45152135E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 11 Energy 1.534602E-03
; 1 0.00000000E+00 0.00000000E+00 8.79363147E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 1.74464676E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 6.60468896E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -3.51016440E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -3.51013153E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 12 Energy 1.873193E-03
; 1 2.62346895E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 8.49783366E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -2.31043141E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -4.92216828E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 1.29201672E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 13 Energy 2.896833E-03
; 1 0.00000000E+00 1.12782907E-05 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 -1.12807596E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 -7.39302848E-04 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 5.30526338E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 -1.33612499E-03 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 14 Energy 3.506379E-03
; 1 0.00000000E+00 0.00000000E+00 3.02482913E-05
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 0.00000000E+00 0.00000000E+00 -1.47005070E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 0.00000000E+00 0.00000000E+00 5.20496080E-03
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 0.00000000E+00 0.00000000E+00 -5.98699124E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 0.00000000E+00 0.00000000E+00 -5.98699967E-04
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
Mode number 15 Energy 3.515146E-03
; 1 1.05387371E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 1.51706854E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -3.78364785E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -3.29892037E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -5.19655839E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00

Electronic dielectric tensor
7.36582629 0.00000000 0.00000000
0.00000000 7.36582629 0.00000000
0.00000000 0.00000000 6.78706926

================================================================================

+Total cpu time 0.064 and wall time 0.101 sec

anaddb : the run completed succesfully.

[abinit-forum] Phonon frequencies and group theory, mozhganamini, 11/01/2008
- Re: [abinit-forum] Phonon frequencies and group theory, matthieu verstraete, 11/02/2008
  - Re: [abinit-forum] Phonon frequencies and group theory, Mozhgan Amini, 11/03/2008
  - Re: [abinit-forum] Phonon frequencies and group theory, Mozhgan Amini, 11/18/2008
    - Re: [abinit-forum] Phonon frequencies and group theory, matthieu verstraete, 11/18/2008