<pre><font size="2">Dear PWSCF users,</font></pre>
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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.
</span></span> </font></div>
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<p style="MARGIN: 0cm 0cm 0pt"><font face="Times New Roman">alas444.fc <span> </span><span></span></font></p>
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<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>
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<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>
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<div style="MARGIN: 0cm 0cm 0pt">Many thanks in advance</div>
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<div style="MARGIN: 0cm 0cm 0pt">Ömer.</div><br clear="all"><br>-- <br>Ömer Koç<br>100. Yıl University<br>Dept of Physics Van, Turkey