[Pw_forum] Lo-TO splliting
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Aug 31 12:15:06 CEST 2010
Hi,
Have you got macroscopic dielectric constants and Born effective charges? If so,
go to PlotPhon suite to see the LO-TO splitting. You can (re)calculate the
dynamical matrix at the Gamma point (and then get new FC-file using q2r.x) to
see the difference.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
Sweden
Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
Russia,
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
________________________________
From: mayank gupta <mayankaditya at gmail.com>
To: pw_forum at pwscf.org
Sent: Tue, August 31, 2010 8:42:52 AM
Subject: [Pw_forum] Lo-TO splliting
Hi
I want to calculate the LO-To splitting for silver oxide. i used the
method as given in ex06. I found that at q (0.0 0.0 0.0) there are no
spliiting at all. I used epsil=.true. and asr='crystal' option.
here i am posting my output
diagonalizing the dynamical matrix ...
q = 0.0000 0.0000 0.0000
**************************************************************************
omega( 1) = 0.000000 [THz] = -0.000005 [cm-1]
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
( -0.066188 0.000000 0.046752 0.000000 0.400125 0.000000 )
omega( 2) = 0.000000 [THz] = -0.000002 [cm-1]
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
( -0.367376 0.000000 0.159368 0.000000 -0.079392 0.000000 )
omega( 3) = 0.000000 [THz] = 0.000005 [cm-1]
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
( -0.165289 0.000000 -0.372938 0.000000 0.016234 0.000000 )
omega( 4) = 1.580364 [THz] = 52.715630 [cm-1]
( -0.081385 0.000000 0.118886 0.000000 -0.037502 0.000000 )
( 0.448129 0.000000 -0.410628 0.000000 0.037502 0.000000 )
( -0.448129 0.000000 -0.118886 0.000000 0.329243 0.000000 )
( 0.081385 0.000000 0.410628 0.000000 -0.329243 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega( 5) = 1.580364 [THz] = 52.715630 [cm-1]
( 0.489028 0.000000 -0.175616 0.000000 -0.313412 0.000000 )
( 0.100842 0.000000 0.212570 0.000000 0.313412 0.000000 )
( -0.100842 0.000000 0.175616 0.000000 0.276457 0.000000 )
( -0.489028 0.000000 -0.212570 0.000000 -0.276457 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega( 6) = 1.580364 [THz] = 52.715630 [cm-1]
( -0.065026 0.000000 0.452797 0.000000 -0.387771 0.000000 )
( 0.197512 0.000000 0.190259 0.000000 0.387771 0.000000 )
( -0.197512 0.000000 -0.452797 0.000000 -0.255285 0.000000 )
( 0.065026 0.000000 -0.190259 0.000000 0.255285 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega( 7) = 1.774007 [THz] = 59.174910 [cm-1]
( -0.122908 0.000000 0.398604 0.000000 -0.275696 0.000000 )
( 0.122908 0.000000 -0.398604 0.000000 -0.275696 0.000000 )
( 0.122908 0.000000 0.398604 0.000000 0.275696 0.000000 )
( -0.122908 0.000000 -0.398604 0.000000 0.275696 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega( 8) = 1.774007 [THz] = 59.174910 [cm-1]
( -0.389307 0.000000 0.088212 0.000000 0.301095 0.000000 )
( 0.389307 0.000000 -0.088212 0.000000 0.301095 0.000000 )
( 0.389307 0.000000 0.088212 0.000000 -0.301095 0.000000 )
( -0.389307 0.000000 -0.088212 0.000000 -0.301095 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega( 9) = 3.607143 [THz] = 120.322128 [cm-1]
( -0.293633 0.000000 -0.292230 0.000000 0.001967 0.000000 )
( 0.265922 0.000000 0.267325 0.000000 0.061289 0.000000 )
( -0.262712 0.000000 0.295726 0.000000 0.032888 0.000000 )
( 0.296844 0.000000 -0.263829 0.000000 0.030368 0.000000 )
( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 )
( -0.021659 0.000000 -0.023582 0.000000 -0.426729 0.000000 )
omega(10) = 3.607143 [THz] = 120.322128 [cm-1]
( 0.078075 0.000000 -0.269850 0.000000 -0.245149 0.000000 )
( 0.053639 0.000000 -0.294286 0.000000 0.242387 0.000000 )
( 0.009255 0.000000 0.262070 0.000000 -0.313969 0.000000 )
( -0.015181 0.000000 0.286506 0.000000 0.311207 0.000000 )
( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 )
( -0.424289 0.000000 0.052484 0.000000 0.018635 0.000000 )
omega(11) = 3.607143 [THz] = 120.322128 [cm-1]
( 0.257143 0.000000 -0.014859 0.000000 0.313587 0.000000 )
( 0.291284 0.000000 0.019282 0.000000 -0.309727 0.000000 )
( -0.298890 0.000000 -0.047998 0.000000 -0.242446 0.000000 )
( -0.264748 0.000000 -0.082140 0.000000 0.246306 0.000000 )
( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 )
( 0.051310 0.000000 0.424043 0.000000 -0.026037 0.000000 )
omega(12) = 7.073565 [THz] = 235.950289 [cm-1]
( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 )
( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 )
( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 )
( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
omega(13) = 12.664538 [THz] = 422.446327 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.033712 0.000000 -0.206236 0.000000 0.675522 0.000000 )
( 0.033712 0.000000 0.206236 0.000000 -0.675522 0.000000 )
omega(14) = 12.664538 [THz] = 422.446327 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.340664 0.000000 0.597175 0.000000 0.165316 0.000000 )
( 0.340664 0.000000 -0.597175 0.000000 -0.165316 0.000000 )
omega(15) = 12.664538 [THz] = 422.446327 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.618718 0.000000 -0.317566 0.000000 -0.127829 0.000000 )
( 0.618718 0.000000 0.317566 0.000000 0.127829 0.000000 )
omega(16) = 15.504950 [THz] = 517.192894 [cm-1]
( -0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 )
( 0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 )
( -0.042388 0.000000 0.042388 0.000000 -0.051747 0.000000 )
( 0.042388 0.000000 -0.042388 0.000000 -0.051747 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.698181 0.000000 )
omega(17) = 15.504950 [THz] = 517.192894 [cm-1]
( 0.050391 0.000000 0.058066 0.000000 0.048838 0.000000 )
( 0.050391 0.000000 0.058066 0.000000 -0.048838 0.000000 )
( -0.033209 0.000000 0.043991 0.000000 -0.034763 0.000000 )
( -0.033209 0.000000 0.043991 0.000000 0.034763 0.000000 )
( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 )
( -0.115914 0.000000 -0.688492 0.000000 0.000000 0.000000 )
omega(18) = 15.504950 [THz] = 517.192894 [cm-1]
( -0.043991 0.000000 -0.033209 0.000000 -0.034763 0.000000 )
( -0.043991 0.000000 -0.033209 0.000000 0.034763 0.000000 )
( -0.058066 0.000000 0.050391 0.000000 -0.048838 0.000000 )
( -0.058066 0.000000 0.050391 0.000000 0.048838 0.000000 )
( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 )
( 0.688492 0.000000 -0.115914 0.000000 0.000000 0.000000 )
**************************************************************************
--
Mayank kumar gupta
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