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<div><font size="2">Dear PWSCF users,</font></div>
<div><font size="2"></font> </div>
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<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt">My questions are about example06 </span></p>
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<div style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt">1) Could you give me some analysis and explanations on the range of the interatomic force constants (IFC's) for AlAs in example06. </span></div>
<div style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"></span><font face="Times New Roman"> O<span><font color="#550055">n the </font></span><span><span style="COLOR: black">Forum, there are <span> </span>some informations and explanations but i don't understand them. I need more explanations.
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<p style="MARGIN: 0cm 0cm 0pt"><font face="Times New Roman">alas444.fc <span> </span><span></span></font></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"> </span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>2<span> </span>2 10.5000000<span> </span>0.0000000<span> </span>0.0000000<span> </span>0.0000000<span> </span>0.0000000
<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>'Al '<span> </span>24590.7655930491<span> </span></span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>'As '<span> </span>68285.4024548272<span> </span></span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>1<span> </span>0.0000000<span> </span>0.0000000<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>2<span> </span>0.2500000<span> </span>0.2500000<span> </span>0.2500000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>T</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>13.7439581<span> </span>0.0000000<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>13.7439581<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>0.0000000<span> </span>13.7439581</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2.5582103<span> </span>0.0000000<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>2.5582103<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>0.0000000<span> </span>2.5582103</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>-2.5582103<span> </span>0.0000000<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>-2.5582103<span> </span>0.0000000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>0.0000000<span> </span>0.0000000<span> </span>-2.5582103</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>4<span> </span>4<span> </span>4</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>1<span> </span>1 <span> </span>1</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>1<span> </span>1<span> </span>2.17004984418E-01</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>1<span> </span>1<span> </span>-5.06952740903E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>3<span> </span>1<span> </span>1<span> </span>9.99492789182E-05</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>4<span> </span>1<span> </span>1<span> </span>-5.06952740903E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>2<span> </span>1<span> </span>1.07967422105E-02</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>2<span> </span>1<span> </span>-6.07584921925E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>3<span> </span>2<span> </span>1<span> </span>-1.61474518909E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>4<span> </span>2<span> </span>1<span> </span>-5.06952740903E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>3<span> </span>1<span> </span>4.18136269798E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>3<span> </span>1<span> </span>-6.07584921925E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>3<span> </span>3<span> </span>1<span> </span>9.99492789182E-05</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>4<span> </span>3<span> </span>1<span> </span>-6.07584921925E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>4<span> </span>1<span> </span>1.07967422105E-02</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>4<span> </span>1<span> </span>-5.06952740903E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>3<span> </span>4<span> </span>1<span> </span>-1.61474518909E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>4<span> </span>4<span> </span>1 <span> </span>-6.07584921925E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>1<span> </span>1<span> </span>2<span> </span>-5.06952740903E-03</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>2<span> </span>1<span> </span>2<span> </span>-1.61474518909E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>3<span> </span>1<span> </span>2<span> </span>-6.07584921925E-04</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>…………………………………………………………………………</span> </p>
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<div style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt">2) Is there a meaning of ratio of displacement of the two ions (Al and As) in the eigendisplacement pattern? </span></div>
<div style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt">The calculated vibrational eigenvectors at X point are below. How can we evaluate this data?</span></div>
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<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt">q =<span> </span>0.0000<span> </span>0.0000<span> </span>1.0000</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>************************************************************************** </span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 1) =<span> </span>2.841119 [THz] =<span> </span>94.770143 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.611885<span> </span>0.039292<span> </span>-0.353070<span> </span>-0.018348<span> </span>0.000000 <span> </span>0.000000
<span> </span>) Al</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>( -0.352406<span> </span>-0.018313<span> </span>0.610733<span> </span>0.039218<span> </span>0.000000<span> </span>0.000000 <span>
</span>) As</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 2) =<span> </span>2.841119 [THz] =<span> </span>94.770143 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.353530<span> </span><span> </span>0.003400<span> </span>0.613143<span> </span>-0.001588<span> </span>0.000000<span>
</span>0.000000<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.611989<span> </span>-0.001585<span> </span>0.352865<span> </span>0.003394<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 3) =<span> </span>6.563802 [THz] =<span> </span>218.946309 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>1.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 4) =<span> </span>10.442067 [THz] =<span> </span>348.312171 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.753056<span> </span>0.016289<span> </span>-0.563430<span> </span>0.002731<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.203284<span> </span>-0.000985<span> </span>-0.271700<span> </span>-0.005877<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 5) =<span> </span>10.442067 [THz] =<span> </span>348.312171 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>( -0.563178<span> </span>-0.017050<span> </span>-0.753227<span> </span>-0.002855<span> </span>0.000000<span> </span>0.000000 <span>
</span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.271762<span> </span>0.001030<span> </span>0.203193<span> </span>0.006152<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>omega( 6) =<span> </span>12.209736 [THz] =<span> </span>407.275646 [cm-1]</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>-0.138259 <span> </span>0.990396
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>(<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000<span> </span>0.000000 <span> </span>0.000000
<span> </span>)</span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>************************************************************************** </span></p>
<p style="MARGIN: 0cm 0cm 0pt"><span style="FONT-SIZE: 10pt"><span> </span>diagonalizing the dynamical matrix ... </span></p>
<div style="MARGIN: 0cm 0cm 0pt"> </div>
<div style="MARGIN: 0cm 0cm 0pt">Many thanks in advance</div>
<div style="MARGIN: 0cm 0cm 0pt"> </div>
<div style="MARGIN: 0cm 0cm 0pt">Ömer.</div><br>-- <br>Ömer Koç<br>100. Yıl University<br>Dept of Physics Van, Turkey