<h3 style="MARGIN: 13pt 0cm"><a name="INPUT_dynmat"><span lang="EN-US"><font face="Times New Roman" size="5">dynmat</font></span></a></h3>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>Input data (namelist "input")</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>fildyn<span style="mso-spacerun: yes"> </span>character input file containing the dynamical matrix</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(default: fildyn='matdyn')</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>q(3)<span style="mso-spacerun: yes"> </span>real<span style="mso-spacerun: yes"> </span>calculate LO modes (add nonanalytic terms) along</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>the direction q (default: q=(0,0,0) )</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>amass(nt) real<span style="mso-spacerun: yes"> </span>mass for atom type nt, a.u.</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(default: amass is read from file fildyn)</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>asr<span style="mso-spacerun: yes"> </span>character<span style="mso-spacerun: yes"> </span>indicates the type of Acoustic Sum Rule imposed</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>- 'no': no Acoustic Sum Rules imposed (default)</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>- 'simple':<span style="mso-spacerun: yes"> </span>previous implementation of the asr used </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(3 translational asr imposed by correction of </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>the diagonal elements of the dynamical matrix)</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>- 'crystal': 3 translational asr imposed by optimized </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>correction of the dyn. matrix (projection).</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>- 'one-dim': 3 translational asr + 1 rotational asr</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>imposed by optimized correction of the dyn. mat. (the</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>rotation axis is the direction of periodicity; it</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>will work only if this axis considered is one of</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>the cartesian axis).</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>- 'zero-dim': 3 translational asr + 3 rotational asr</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>imposed by optimized correction of the dyn. mat. </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>Note that in certain cases, not all the rotational asr</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>can be applied (e.g. if there are only 2 atoms in a </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>molecule or if all the atoms are aligned, etc.). </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>In these cases the supplementary asr are cancelled</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>during the orthonormalization procedure (see below).</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>Finally, in all cases except 'no' a simple correction</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>on the effective charges is performed (same as in the </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>previous implementation).</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>axis<span style="mso-spacerun: yes"> </span>integer<span style="mso-spacerun: yes"> </span>indicates the rotation axis for a 1D system</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>(1=Ox, 2=Oy, 3=Oz ; default =3)</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>filout<span style="mso-spacerun: yes"> </span>character output file containing frequencies and modes</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(default: filout='dynmat.out')</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>filmol<span style="mso-spacerun: yes"> </span>character as above, in a format suitable for 'molden'</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(default: filmol='dynmat.mold') </font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>filxsf<span style="mso-spacerun: yes"> </span>character as above, in axsf format suitable for xcrysden</font></span></p>
<p class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><span lang="EN-US"><font face="Times New Roman" size="3">!<span style="mso-spacerun: yes"> </span>(default: filmol='dynmat.axsf') </font></span></p>
<div> </div>
<div>In this tutorial, i think the file <a href="http://sih4.cs.in">sih4.cs.in</a> is replaced by <a href="http://sih4.ir.in">sih4.ir.in</a> !!!</div>
<div><br><br> </div>
<div class="gmail_quote">2009/4/3 jiming an <span dir="ltr"><<a href="mailto:anjmanqi@yahoo.com.cn">anjmanqi@yahoo.com.cn</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
<div>Dear PWSCF user,</div>
<div>I download the example of Infared and Raman cross section from <a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html" target="_blank">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html</a>, and find that in example advph.tgz the scripts of <a href="http://sih4.ph.in/" target="_blank">sih4.ph.in</a> and <a href="http://sih4.cs.in/" target="_blank">sih4.cs.in</a> are missed. If someone who know how to write the script of <a href="http://sih4.cs.in/" target="_blank">sih4.cs.in</a>, please tell me, thank you.</div>
<div>Best Regards,</div>
<div>Jiming An</div>
<div> </div></div><br>
<hr size="1">
<a href="http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/" target="_blank">好玩贺卡等你发，邮箱贺卡全新上线！</a></div><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br></blockquote></div><br><br clear="all"><br>-- <br>Y. C. Cheng<br>Department of Phyics<br>
Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>