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: [email protected]
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.
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