[Pw_forum] rutile.dynGxx- reg.,
Muthu V
muthu.physicsmath at gmail.com
Thu Oct 17 08:44:22 CEST 2013
Dear QE Friends
i did some calculations on phonon dispersion spectrum for tio2. while i was
gone through q2r.out file i noticed that
*reading force constants from file rutile.dynG1 *sentence and gone back to
rutile.dynG1 file. but i found it is doubt to understand without any basic
idea about it. i found some queries, pointed out below, but i need
something more than this about the structure of the file. meaning of each
and every letters.
*Asked by: Denny Jackson* denny.jackson at gmail.com
<pw_forum%40pwscf.org?Subject=Re:%20%5BPw_forum%5D%20matdyn%20file%20output&In-Reply-To=%3Cbbab65ae0908261347o1a4a7a46p43d3574b9cd83aff%40mail.gmail.com%3E>
*Wed Aug 26 22:47:56 CEST 2009**
*
*Replied by:* *Stefano Baroni* baroni at sissa.it
<pw_forum%40pwscf.org?Subject=Re:%20%5BPw_forum%5D%20matdyn%20file%20output&In-Reply-To=%3C9D398E1A-E3BC-4C01-B5EA-225766F32B2D%40sissa.it%3E>
*Thu Aug 27 13:41:17 CEST 2009*
where can i find the such description?
i thank in advance.
*copy of rutile.dynG1 file:*
Dynamical matrix file
3 6 6 8.6795121 1.0000000 0.6440235 0.0000000 0.0000000
0.0000000
1 'Ti ' 43639.950313293208
2 'O ' 14583.107874116360
3 'N ' 12766.599499546741
1 1 0.0000000 0.0000000 0.0000000
2 1 0.5000000 0.5000000 0.3220118
3 2 0.3053000 0.3053000 0.0000000
4 2 0.6947000 0.6947000 0.0000000
5 3 0.1947000 0.8053000 0.3220118
6 3 0.8053000 0.1947000 0.3220118
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
0.25781241 0.00000000 -0.06316295 0.00000000 0.00000000 0.00000000
-0.06316295 0.00000000 0.25781241 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.25202771 0.00000000
1 2
-0.04646516 0.00000000 -0.07155401 0.00000000 0.00000000 0.00000000
-0.07155401 0.00000000 -0.04646516 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.02398728 0.00000000
------------------------xxxxxxx
Dielectric Tensor:
686.203143355029 -85.917073797734 0.000000000000
-85.917073797734 686.203143355029 0.000000000000
0.000000000000 0.000000000000 342.625962907908
Effective Charges E-U: Z_{alpha}{s,beta}
atom # 1
12.691270414187 4.281938314436 0.000000000000
4.281938314436 12.691270414187 0.000000000000
0.000000000000 0.000000000000 8.547647213524
atom # 2
-7.184223609054 -5.615972707426 0.000000000000
-5.615972707426 -7.184223609054 0.000000000000
0.000000000000 0.000000000000 3.255196675680
atom # 3
2.078878897165 1.094949477197 0.000000000000
1.094949477197 2.078878897165 0.000000000000
0.000000000000 0.000000000000 -0.620577263710
atom # 4
2.078878897165 1.094949477197 0.000000000000
1.094949477197 2.078878897165 0.000000000000
0.000000000000 0.000000000000 -0.620577263710
atom # 5
-4.751230586840 -0.614251742701 0.000000000000
-0.614251742701 -4.751230586840 0.000000000000
0.000000000000 0.000000000000 -5.459389033205
atom # 6
-4.751230586840 -0.614251742701 0.000000000000
-0.614251742701 -4.751230586840 0.000000000000
0.000000000000 0.000000000000 -5.459389033205
Effective Charges U-E: Z_{s,alpha}{beta}
atom # 1
0.126916859529E+02 0.428231649887E+01 0.000000000000E+00
0.428231649887E+01 0.126916859529E+02 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.854662318603E+01
atom # 2
-0.718403575583E+01 -0.561690445757E+01 0.000000000000E+00
-0.561690445757E+01 -0.718403575583E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.325513014546E+01
atom # 3
0.207779719692E+01 0.109423636156E+01 0.000000000000E+00
0.109423636156E+01 0.207779719692E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.620537883158E+00
atom # 4
0.207779719692E+01 0.109423636156E+01 0.000000000000E+00
0.109423636156E+01 0.207779719692E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.620537883158E+00
atom # 5
-0.475079928391E+01 -0.613744966194E+00 0.000000000000E+00
-0.613744966194E+00 -0.475079928391E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.545903108538E+01
atom # 6
-0.475079928391E+01 -0.613744966194E+00 0.000000000000E+00
-0.613744966194E+00 -0.475079928391E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 -0.545903108538E+01
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -0.372575 [THz] = -12.427750 [cm-1]
( -0.287277 0.000000 -0.287277 0.000000 0.000000 0.000000 )
( -0.287867 0.000000 -0.287867 0.000000 0.000000 0.000000 )
( -0.289126 0.000000 -0.289126 0.000000 0.000000 0.000000 )
( -0.289126 0.000000 -0.289126 0.000000 0.000000 0.000000 )
( -0.289324 0.000000 -0.289324 0.000000 0.000000 0.000000 )
( -0.289324 0.000000 -0.289324 0.000000 0.000000 0.000000 )
--------------------------------------xxxxxxxxxxx-------------
**************************************************************************
*_________________________
**
Muthu.V
Madurai Kamaraj University
__________________________
*
**
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