<div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif">Dear QE Friends <br><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif">i did some calculations on phonon dispersion spectrum for tio2. while i was gone through q2r.out file i noticed that <br>
</div><div class="gmail_default" style="font-family:tahoma,sans-serif"><b>reading force constants from file rutile.dynG1 </b>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.<br>
<b>Asked by: Denny Jackson</b>
<a href="mailto:pw_forum%40pwscf.org?Subject=Re:%20%5BPw_forum%5D%20matdyn%20file%20output&In-Reply-To=%3Cbbab65ae0908261347o1a4a7a46p43d3574b9cd83aff%40mail.gmail.com%3E" title="[Pw_forum] matdyn file output">denny.jackson at gmail.com </a>
<i>Wed Aug 26 22:47:56 CEST 2009</i><b><br></b></div><div class="gmail_default" style="font-family:tahoma,sans-serif"><b>Replied by:</b> <b>Stefano Baroni</b>
<a href="mailto:pw_forum%40pwscf.org?Subject=Re:%20%5BPw_forum%5D%20matdyn%20file%20output&In-Reply-To=%3C9D398E1A-E3BC-4C01-B5EA-225766F32B2D%40sissa.it%3E" title="[Pw_forum] matdyn file output">baroni at sissa.it
</a>
<i>Thu Aug 27 13:41:17 CEST 2009</i></div><div class="gmail_default" style="font-family:tahoma,sans-serif"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif">where can i find the such description? <br>
</div><div class="gmail_default" style="font-family:tahoma,sans-serif">i thank in advance. <br> <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif"><u><b>copy of rutile.dynG1 file:</b></u> <br></div>
<div class="gmail_default" style="font-family:tahoma,sans-serif">Dynamical matrix file<br> <br> 3 6 6 8.6795121 1.0000000 0.6440235 0.0000000 0.0000000 0.0000000<br>
1 'Ti ' 43639.950313293208 <br> 2 'O ' 14583.107874116360 <br> 3 'N ' 12766.599499546741 <br> 1 1 0.0000000 0.0000000 0.0000000<br>
2 1 0.5000000 0.5000000 0.3220118<br> 3 2 0.3053000 0.3053000 0.0000000<br> 4 2 0.6947000 0.6947000 0.0000000<br> 5 3 0.1947000 0.8053000 0.3220118<br>
6 3 0.8053000 0.1947000 0.3220118<br><br> Dynamical Matrix in cartesian axes<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> 1 1<br> 0.25781241 0.00000000 -0.06316295 0.00000000 0.00000000 0.00000000<br>
-0.06316295 0.00000000 0.25781241 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 0.25202771 0.00000000<br> 1 2<br> -0.04646516 0.00000000 -0.07155401 0.00000000 0.00000000 0.00000000<br>
-0.07155401 0.00000000 -0.04646516 0.00000000 0.00000000 0.00000000<br> 0.00000000 0.00000000 0.00000000 0.00000000 -0.02398728 0.00000000<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif">
------------------------xxxxxxx<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif"><br> Dielectric Tensor:<br><br> 686.203143355029 -85.917073797734 0.000000000000<br>
-85.917073797734 686.203143355029 0.000000000000<br> 0.000000000000 0.000000000000 342.625962907908<br><br> Effective Charges E-U: Z_{alpha}{s,beta}<br><br> atom # 1<br>
12.691270414187 4.281938314436 0.000000000000<br> 4.281938314436 12.691270414187 0.000000000000<br> 0.000000000000 0.000000000000 8.547647213524<br>
atom # 2<br> -7.184223609054 -5.615972707426 0.000000000000<br> -5.615972707426 -7.184223609054 0.000000000000<br> 0.000000000000 0.000000000000 3.255196675680<br>
atom # 3<br> 2.078878897165 1.094949477197 0.000000000000<br> 1.094949477197 2.078878897165 0.000000000000<br> 0.000000000000 0.000000000000 -0.620577263710<br>
atom # 4<br> 2.078878897165 1.094949477197 0.000000000000<br> 1.094949477197 2.078878897165 0.000000000000<br> 0.000000000000 0.000000000000 -0.620577263710<br>
atom # 5<br> -4.751230586840 -0.614251742701 0.000000000000<br> -0.614251742701 -4.751230586840 0.000000000000<br> 0.000000000000 0.000000000000 -5.459389033205<br>
atom # 6<br> -4.751230586840 -0.614251742701 0.000000000000<br> -0.614251742701 -4.751230586840 0.000000000000<br> 0.000000000000 0.000000000000 -5.459389033205<br>
<br> Effective Charges U-E: Z_{s,alpha}{beta}<br><br> atom # 1<br> 0.126916859529E+02 0.428231649887E+01 0.000000000000E+00<br> 0.428231649887E+01 0.126916859529E+02 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 0.854662318603E+01<br> atom # 2<br> -0.718403575583E+01 -0.561690445757E+01 0.000000000000E+00<br> -0.561690445757E+01 -0.718403575583E+01 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 0.325513014546E+01<br> atom # 3<br> 0.207779719692E+01 0.109423636156E+01 0.000000000000E+00<br> 0.109423636156E+01 0.207779719692E+01 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 -0.620537883158E+00<br> atom # 4<br> 0.207779719692E+01 0.109423636156E+01 0.000000000000E+00<br> 0.109423636156E+01 0.207779719692E+01 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 -0.620537883158E+00<br> atom # 5<br> -0.475079928391E+01 -0.613744966194E+00 0.000000000000E+00<br> -0.613744966194E+00 -0.475079928391E+01 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 -0.545903108538E+01<br> atom # 6<br> -0.475079928391E+01 -0.613744966194E+00 0.000000000000E+00<br> -0.613744966194E+00 -0.475079928391E+01 0.000000000000E+00<br>
0.000000000000E+00 0.000000000000E+00 -0.545903108538E+01<br><br> Diagonalizing the dynamical matrix<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> **************************************************************************<br>
omega( 1) = -0.372575 [THz] = -12.427750 [cm-1]<br> ( -0.287277 0.000000 -0.287277 0.000000 0.000000 0.000000 ) <br> ( -0.287867 0.000000 -0.287867 0.000000 0.000000 0.000000 ) <br> ( -0.289126 0.000000 -0.289126 0.000000 0.000000 0.000000 ) <br>
( -0.289126 0.000000 -0.289126 0.000000 0.000000 0.000000 ) <br> ( -0.289324 0.000000 -0.289324 0.000000 0.000000 0.000000 ) <br> ( -0.289324 0.000000 -0.289324 0.000000 0.000000 0.000000 ) <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif">
--------------------------------------xxxxxxxxxxx-------------<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif"> **************************************************************************<br><br>
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</b></span></i></span></span><span style="font-family:georgia,serif"><i><span style="color:rgb(0,0,255)"><font><span style="line-height:115%"><b><span style="line-height:115%"><br>Muthu.V</span><span style="line-height:150%"><br>
Madurai Kamaraj
Universit</span></b></span><span style="line-height:115%"><b><span style="line-height:150%">y</span><span style="line-height:115%"></span></b></span></font></span><span style="font-size:12pt;line-height:115%;color:black"><b><span style="color:rgb(0,0,255)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%"><b><span></span><br>
</b></span></i></span>__________________________</span><br></b></span></i></span></span><br><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%;color:black"><b></b></span></i></span></div>
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