<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    2.7615</a></span>    0.0437<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT119_com_zimbra_phone"><a href="callto:3 105.83 3.1728" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:3 105.83 3.1728">3    105.83    3.1728</a></span>    0.0170<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT120_com_zimbra_phone"><a href="callto:4 118.67 3.5575" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:4 118.67 3.5575">4    118.67    3.5575</a></span>    0.0073<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT121_com_zimbra_phone"><a href="callto:5 143.19 4.2926" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:5 143.19 4.2926">5    143.19    4.2926</a></span>    0.0184<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT122_com_zimbra_phone"><a href="callto:6 174.06 5.2181" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:6 174.06 5.2181">6    174.06    5.2181</a></span>    0.0166<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT123_com_zimbra_phone"><a href="callto:7 188.29 5.6449" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:7 188.29 5.6449">7    188.29    5.6449</a></span>    0.0220<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT124_com_zimbra_phone"><a href="callto:8 197.18 5.9112" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:8 197.18 5.9112">8    197.18    5.9112</a></span>    0.0728<br>    <span class="Object" role="link" id="OBJ_PREFIX_DWT125_com_zimbra_phone"><a href="callto:9 210.77 6.3186" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:9 210.77 6.3186">9    210.77    6.3186</a></span>    0.1032<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT126_com_zimbra_phone"><a href="callto:10 222.12 6.6589" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:10 222.12 6.6589">10    222.12    6.6589</a></span>    0.1143<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT127_com_zimbra_phone"><a href="callto:11 242.57 7.2720" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:11 242.57 7.2720">11    242.57    7.2720</a></span>    0.0639<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT128_com_zimbra_phone"><a href="callto:12 259.72 7.7863" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:12 259.72 7.7863">12    259.72    7.7863</a></span>    0.6321<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT129_com_zimbra_phone"><a href="callto:13 284.43 8.5270" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:13 284.43 8.5270">13    284.43    8.5270</a></span>    0.0361<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT130_com_zimbra_phone"><a href="callto:14 344.19 10.3186" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:14 344.19 10.3186">14    344.19   10.3186</a></span>    0.1235<br>   <span class="Object" role="link" 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" id="OBJ_PREFIX_DWT135_com_zimbra_phone"><a href="callto:19 512.01 15.3497" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:19 512.01 15.3497">19    512.01   15.3497</a></span>    7.3524<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT136_com_zimbra_phone"><a href="callto:20 547.15 16.4031" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:20 547.15 16.4031">20    547.15   16.4031</a></span>    0.0176<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT137_com_zimbra_phone"><a href="callto:21 572.56 17.1649" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:21 572.56 17.1649">21    572.56   17.1649</a></span>    1.6482<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT138_com_zimbra_phone"><a href="callto:22 578.65 17.3474" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:22 578.65 17.3474">22    578.65   17.3474</a></span>    3.4530<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT139_com_zimbra_phone"><a href="callto:23 655.06 19.6383" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:23 655.06 19.6383">23    655.06   19.6383</a></span>    0.0721<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT140_com_zimbra_phone"><a href="callto:24 669.05 20.0576" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:24 669.05 20.0576">24    669.05   20.0576</a></span>    8.1208<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT141_com_zimbra_phone"><a href="callto:25 1615.69 48.4370" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:25 1615.69 48.4370">25   1615.69   48.4370</a></span>    3.8476<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT142_com_zimbra_phone"><a href="callto:26 1618.08 48.5088" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:26 1618.08 48.5088">26   1618.08   48.5088</a></span>    1.0009<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT143_com_zimbra_phone"><a href="callto:27 1621.49 48.6109" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:27 1621.49 48.6109">27   1621.49   48.6109</a></span>    2.5108<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT144_com_zimbra_phone"><a href="callto:28 1702.50 51.0397" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:28 1702.50 51.0397">28   1702.50   51.0397</a></span>    0.0050<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT145_com_zimbra_phone"><a href="callto:29 3538.51 106.0819" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:29 3538.51 106.0819">29   3538.51  106.0819</a></span>    9.6552<br>   <span class="Object" role="link" id="OBJ_PREFIX_DWT146_com_zimbra_phone"><a href="callto:30 3553.03 106.5171" onclick="window.top.Com_Zimbra_Phone.unsetOnbeforeunload()" data-mce-href="callto:30 3553.03 106.5171">30   3553.03  106.5171</a></span>   22.1032<br>   <span 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>