<div dir="ltr">Thank you. I will try those out. </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Oct 14, 2020 at 2:04 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>It's not easy because the DFT gap of InAs without spin-orbit is very small to nonexistent. You may try to include spin-orbit interactions (it is important for InAs) or, if you do not need the correct LO-TO splitting and dielectric constant, treat the system as a metal, with a small broadening (will not compute \epsilon and Z*)<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 13, 2020 at 9:34 PM Sheikh Ziauddin Ahmed <<a href="mailto:sza9wz@virginia.edu" target="_blank">sza9wz@virginia.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Thank you for the feedback, Paolo. Can you suggest any way of fixing this? </div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Oct 13, 2020 at 3:10 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>If you look at the value of \epsilon you will notice a very large value (likely a consequence of the smallness of the gap of InAs). In the force constant file, this appears as ****</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 12, 2020 at 3:53 PM Sheikh Ziauddin Ahmed <<a href="mailto:sza9wz@virginia.edu" target="_blank">sza9wz@virginia.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div style="padding:20px 0px 0px;font-size:0.875rem;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif;font-size:small">Hello </span><br></div><div style="font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;font-size:medium"><div id="gmail-m_-1866401681751030826gmail-m_4412810147050871443gmail-m_4804500787609161836gmail-m_1915028182248685564gmail-:1ru" style="font-size:0.875rem;direction:ltr;margin:8px 0px 0px;padding:0px"><div id="gmail-m_-1866401681751030826gmail-m_4412810147050871443gmail-m_4804500787609161836gmail-m_1915028182248685564gmail-:1rt" style="overflow:hidden;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:small;line-height:1.5;font-family:Arial,Helvetica,sans-serif"><div dir="ltr"><div><br></div><div>I have been trying to calculate the InAs phonon dispersion using version 6.5 but I am getting the following error while running matdyn.x: </div><div><br></div><div>forrtl: severe (59): list-directed I/O syntax error, unit 1, file /scratch/07250/sza9wz/III_V/InAs/phon2/InAs-6.fc<br>Image PC Routine Line Source<br>matdyn.x 0000000004AE4253 Unknown Unknown Unknown<br>matdyn.x 0000000004B21DDC Unknown Unknown Unknown<br>matdyn.x 0000000004B1FFC6 Unknown Unknown Unknown<br>matdyn.x 000000000043206F Unknown Unknown Unknown<br>matdyn.x 000000000041209B Unknown Unknown Unknown<br>matdyn.x 000000000040733E Unknown Unknown Unknown<br><a href="http://libc-2.17.so/" target="_blank">libc-2.17.so</a> 00002B85A8CE43D5 __libc_start_main Unknown Unknown<br>matdyn.x 0000000000407229 Unknown Unknown Unknown<br>Error reading file header<br>forrtl: severe (59): list-directed I/O syntax error, unit 1, file /scratch/07250/sza9wz/III_V/InAs/phon2/InAs-6.fc<br>Image PC Routine Line Source<br>matdyn.x 0000000004AE4253 Unknown Unknown Unknown<br>matdyn.x 0000000004B21DDC Unknown Unknown Unknown<br>matdyn.x 0000000004B1FFC6 Unknown Unknown Unknown<br>matdyn.x 000000000043206F Unknown Unknown Unknown<br>matdyn.x 000000000041209B Unknown Unknown Unknown<br>matdyn.x 000000000040733E Unknown Unknown Unknown<br><a href="http://libc-2.17.so/" target="_blank">libc-2.17.so</a> 00002B3D0A84E3D5 __libc_start_main Unknown Unknown<br>matdyn.x 0000000000407229 Unknown Unknown Unknown<br><div><br></div><div><br></div><div>I am using the same input files for other materials and those are working just fine. I am not sure what is causing the error for InAs. <br><br>I am attaching the input files as well. </div><div><br></div><div>Regards,</div><div>Sheikh</div></div></div></div></div></div><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div style="margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div><div dir="ltr"><span><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><font color="#444444"><b>Sheikh Ziauddin Ahmed </b></font></div><div style="font-size:12.8px"><font color="#444444">PhD Candidate</font></div><div style="font-size:12.8px"><font color="#444444">Charles L. Brown Department of Electrical and Computer Engineering</font></div><div style="font-size:12.8px"><font color="#444444">University of Virginia</font></div><div style="font-size:12.8px"><font color="#444444">Email<font color="#888888">:</font><a href="mailto:sza9wz@virginia.edu" target="_blank">sza9wz<u>@virginia.edu</u></a></font></div><div><div style="font-size:12.8px"><font color="#444444">LinkedIn</font><font color="#000000">: </font><span style="color:rgb(136,136,136);font-size:12.8px"><a href="https://www.linkedin.com/in/sheikh-ziauddin-ahmed" target="_blank">https://www.linkedin.com/in/sheikh-ziauddin-ahmed</a></span></div></div></div></div></div></div></div></span></div><div style="font-size:12.8px"></div></div></div><div style="font-size:12.8px"></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div style="margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div><div dir="ltr"><span><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><font color="#444444"><b>Sheikh Ziauddin Ahmed </b></font></div><div style="font-size:12.8px"><font color="#444444">PhD Candidate</font></div><div style="font-size:12.8px"><font color="#444444">Charles L. Brown Department of Electrical and Computer Engineering</font></div><div style="font-size:12.8px"><font color="#444444">University of Virginia</font></div><div style="font-size:12.8px"><font color="#444444">Email<font color="#888888">:</font><a href="mailto:sza9wz@virginia.edu" target="_blank">sza9wz<u>@virginia.edu</u></a></font></div><div><div style="font-size:12.8px"><font color="#444444">LinkedIn</font><font color="#000000">: </font><span style="color:rgb(136,136,136);font-size:12.8px"><a href="https://www.linkedin.com/in/sheikh-ziauddin-ahmed" target="_blank">https://www.linkedin.com/in/sheikh-ziauddin-ahmed</a></span></div></div></div></div></div></div></div></span></div><div style="font-size:12.8px"></div></div></div><div style="font-size:12.8px"></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div style="margin-bottom:0px;margin-left:0px;padding-bottom:5px"><div><div dir="ltr"><span><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px"><font color="#444444"><b>Sheikh Ziauddin Ahmed </b></font></div><div style="font-size:12.8px"><font color="#444444">PhD Candidate</font></div><div style="font-size:12.8px"><font color="#444444">Charles L. Brown Department of Electrical and Computer Engineering</font></div><div style="font-size:12.8px"><font color="#444444">University of Virginia</font></div><div style="font-size:12.8px"><font color="#444444">Email<font color="#888888">:</font><a href="mailto:sza9wz@virginia.edu" target="_blank">sza9wz<u>@virginia.edu</u></a></font></div><div><div style="font-size:12.8px"><font color="#444444">LinkedIn</font><font color="#000000">: </font><span style="color:rgb(136,136,136);font-size:12.8px"><a href="https://www.linkedin.com/in/sheikh-ziauddin-ahmed" target="_blank">https://www.linkedin.com/in/sheikh-ziauddin-ahmed</a></span></div></div></div></div></div></div></div></span></div><div style="font-size:12.8px"></div></div></div><div style="font-size:12.8px"></div></div></div>