<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div><div><div><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000;" data-mce-style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000;"><div>hi all,<br></div><div>i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric constant of a 2d material. my out file is:<br></div><div><br></div><div><br> Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter <span class="Object" role="link" id="OBJ_PREFIX_DWT110_com_zimbra_phone"><a href="callto:21 395502 (2009" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:21 395502 (2009">21 395502 (2009</a></span>);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter <span class="Object" role="link" id="OBJ_PREFIX_DWT111_com_zimbra_phone"><a href="callto:29 465901 (2017" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:29 465901 (2017">29 465901 (2017</a></span>);<br> URL <span class="Object" role="link" id="OBJ_PREFIX_DWT112_com_zimbra_url"><a target="_blank" href="http://www.quantum-espresso.org" data-mce-href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a></span>", <br> in publications or presentations arising from this work. More details at<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT113_com_zimbra_url"><a target="_blank" href="http://www.quantum-espresso.org/quote" data-mce-href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></span><br><br> Parallel version (MPI), running on 4 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 4<br><br> Reading Dynamical Matrix from file ice.dynG<br> ...Force constants read<br> ...epsilon and Z* read<br> A direction for q was not specified:TO-LO splitting will be absent<br><br> Polarizability (A^3 units)<br> multiply by 0.957978 for Clausius-Mossotti correction<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT114_com_zimbra_phone"><a href="callto:8.324588 0.005349" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:8.324588 0.005349">8.324588 0.005349</a></span> 0.014641<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT115_com_zimbra_phone"><a href="callto:0.005349 8.319854" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.005349 8.319854">0.005349 8.319854</a></span> 0.008335<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT116_com_zimbra_phone"><a href="callto:0.014643 0.008337" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.014643 0.008337">0.014643 0.008337</a></span> 4.733133<br><br> IR activities are in (D/A)^2/amu units<br><br># mode [cm-1] [THz] IR<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT117_com_zimbra_phone"><a href="callto:1 68.10 2.0416" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:1 68.10 2.0416">1 68.10 2.0416</a></span> 0.0390<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT118_com_zimbra_phone"><a href="callto:2 92.11 2.7615" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:2 92.11 2.7615">2 92.11 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id="OBJ_PREFIX_DWT131_com_zimbra_phone"><a href="callto:15 349.74 10.4849" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:15 349.74 10.4849">15 349.74 10.4849</a></span> 0.2905<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT132_com_zimbra_phone"><a href="callto:16 401.58 12.0390" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:16 401.58 12.0390">16 401.58 12.0390</a></span> 0.2049<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT133_com_zimbra_phone"><a href="callto:17 459.16 13.7654" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:17 459.16 13.7654">17 459.16 13.7654</a></span> 3.0010<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT134_com_zimbra_phone"><a href="callto:18 485.68 14.5603" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:18 485.68 14.5603">18 485.68 14.5603</a></span> 0.1163<br> <span class="Object" role="link" 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class="Object" role="link" id="OBJ_PREFIX_DWT147_com_zimbra_phone"><a href="callto:31 3594.79 107.7691" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:31 3594.79 107.7691">31 3594.79 107.7691</a></span> 3.9027<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT148_com_zimbra_phone"><a href="callto:32 3606.19 108.1109" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:32 3606.19 108.1109">32 3606.19 108.1109</a></span> 0.7098<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT149_com_zimbra_phone"><a href="callto:33 3678.64 110.2830" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:33 3678.64 110.2830">33 3678.64 110.2830</a></span> 0.1321<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT150_com_zimbra_phone"><a href="callto:34 3690.93 110.6514" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:34 3690.93 110.6514">34 3690.93 110.6514</a></span> 4.7531<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT151_com_zimbra_phone"><a href="callto:35 3694.76 110.7662" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:35 3694.76 110.7662">35 3694.76 110.7662</a></span> 17.1649<br> <span class="Object" role="link" id="OBJ_PREFIX_DWT152_com_zimbra_phone"><a href="callto:36 3712.49 111.2976" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:36 3712.49 111.2976">36 3712.49 111.2976</a></span> 7.8939<br><br>Electronic dielectric permittivity tensor (F/m units)<br> <span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"> <span class="Object" role="link" id="OBJ_PREFIX_DWT153_com_zimbra_phone"><a href="callto:1.153734 0.000099" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:1.153734 0.000099">1.153734 0.000099</a></span> 0.000270</span><br><span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"> <span class="Object" role="link" id="OBJ_PREFIX_DWT154_com_zimbra_phone"><a href="callto:0.000099 1.153647" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.000099 1.153647">0.000099 1.153647</a></span> 0.000154</span><br><span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"> <span class="Object" role="link" id="OBJ_PREFIX_DWT155_com_zimbra_phone"><a href="callto:0.000270 0.000154" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.000270 0.000154">0.000270 0.000154</a></span> 1.087409</span><br><br> ... with zone-center polar mode contributions<br> <span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"><span class="Object" role="link" id="OBJ_PREFIX_DWT156_com_zimbra_phone"><a href="callto:1.319859 0.006043" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:1.319859 0.006043">1.319859 0.006043</a></span> 0.059567</span><br><span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"> <span class="Object" role="link" id="OBJ_PREFIX_DWT157_com_zimbra_phone"><a href="callto:0.006043 1.280091" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.006043 1.280091">0.006043 1.280091</a></span> 0.002674</span><br><span style="background-color: #ffff00;" data-mce-style="background-color: #ffff00;"> <span class="Object" role="link" id="OBJ_PREFIX_DWT158_com_zimbra_phone"><a href="callto:0.059567 0.002674" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:0.059567 0.002674">0.059567 0.002674</a></span> 1.183898</span><br><br><br> DYNMAT : 0.08s CPU 0.12s WALL<br><br><br> This run was terminated on: 20: 7:51 1Jun2019 <br><br>=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=<br><br></div><div><br></div><div><br></div><div>in my out file two dielectric tansors are calculated. the first is electronic part(infinite dielectric constant) and the second is total part(ionic and electronic partition).<br></div><div>however,my question : why is non-diagonal elements nonzero?<br data-mce-bogus="1"></div><div> is my calculation wrong?<br data-mce-bogus="1"></div></div></div></div></div></div></body></html>