[Pw_forum] QHA frequency is higher than *.freq

[KangYun Song]

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 



From: songsong19840614 at hotmail.com
To: pw_forum at pwscf.org
Date: Sun, 13 Nov 2011 11:18:45 +0000
Subject: Re: [Pw_forum] QHA frequency is higher than *.freq







Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 



From: songsong19840614 at hotmail.com
To: pw_forum at pwscf.org
Date: Fri, 11 Nov 2011 12:55:14 +0000
Subject: Re: [Pw_forum] QHA frequency is higher than *.freq




Hi,
    The pdos is not similar to phonon dispersion and the frequency is not negative from ph.x.

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.
 



From: songsong19840614 at hotmail.com
To: pw_forum at pwscf.org
Date: Thu, 10 Nov 2011 12:15:50 +0000
Subject: [Pw_forum] QHA frequency is higher than *.freq




Hi,
         Recently,I calculated the phonon dispersion.And I use the *.fc from matdyn q2r.x to calculate frequecy and pdos.But this is a problem the freqency from matdyn.x of QHA is higher than *.freq from matdyn.x of phonon dispersion calculation.Why?Could anyone help me?The other material I use this method did not meet this problem.
         The matdyn.in of QHA is:

&input
    amass(1)=*,
    amass(2)=*,
    asr='crystal',
    flfrc=*.fc,
    flfrq='frequency'
&end
1183
     -0.33333   0.57735   0.81850   1.00000
     -0.30555   0.52924   0.75029   1.00000
     -0.30555   0.57735   0.75029   1.00000
………………
 
       The matdyn.in of phonon dispersion calculating is :          

&input
    asr='simple',  amass(1)=*, amass(2)=*, 
    flfrc='*.fc', flfrq='*.freq' ,la2F=.false. , 
 /
85
  0.0000000   0.0000000   0.3092146, wk =   0.0235294
  0.0555560   0.0000000   0.3092146, wk =   0.0235294
  0.1111110  -0.0000006   0.3092146, wk =   0.0235294
  0.1666670   0.0000006   0.3092146, wk =   0.0235294
  0.2222220   0.0000000   0.3092146, wk =   0.0235294
  0.2777780   0.0000000   0.3092146, wk =   0.0235294
…………

Yun Song,Kang
Department Physical Science and Technology of  Inner Mongolia University.

_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20111116/29cdc1e3/attachment.html>