[Pw_forum] Pw_forum Digest, Vol 38, Issue 76
mayank gupta
mayankaditya at gmail.com
Tue Aug 31 14:04:58 CEST 2010
Thanks a lot sir for your valuable suggestion.
I got the dielectric constants and effective charge. I have also
calculate the phonon at Gamma point but during recalculation of
dynamical matrix using q2r.x from single ago.dyn file correspond to
gamma point, it shows error of end of file during read.
Mayank
On 8/31/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Lo-TO splliting (Eyvaz Isaev)
> 2. Re: Lo-TO splliting (Eyvaz Isaev)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 31 Aug 2010 03:15:06 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] Lo-TO splliting
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <886792.49782.qm at web65705.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
>
> 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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> ------------------------------
>
> Message: 2
> Date: Tue, 31 Aug 2010 04:08:06 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] Lo-TO splliting
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <780936.50848.qm at web65706.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Ooops, I missed something important: "You can (re)calculate the dynamical
> matrix at the Gamma point (and then get new FC-file using q2r.x) to see the
> difference"
>
> It should read ".... (re)calculate the dynamical matrix at the Gamma point
> for metallic case ..."
>
> 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: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Tue, August 31, 2010 12:15:06 PM
> Subject: Re: [Pw_forum] Lo-TO splliting
>
>
> 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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> End of Pw_forum Digest, Vol 38, Issue 76
> ****************************************
>
--
Mayank kumar gupta
Contact No- 9869834437
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