[Pw_forum] Lo-TO splliting

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Aug 31 13:08:06 CEST 2010


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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