<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Dear Edmund,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">The (1x1x1) k-point mesh is not good enough to get the reliable data for your system. </p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">You may also need to consider the van der Waals correction due to the existence of the large atoms.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Best regards,</p>
<p style="margin-top:0;margin-bottom:0">Yun</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<p style="margin-top:0; margin-bottom:0"></p>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin-top:14pt; margin-right:14.2pt; margin-bottom:14pt">
<font face="Helv" size="2"><font face="Arial,sans-serif" color="#636462"><span lang="en-US"><b></b></span></font></font></div>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin-top:14pt; margin-right:14.2pt; margin-bottom:14pt">
<font face="Helv" size="2"><font face="Arial,sans-serif" color="#636462"><span lang="en-US"><b>Dr Yun Wang | Senior Lecturer PhD</b></span></font></font></div>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin:5pt 0px">
<font face="Helv" size="2"><font face="Arial,sans-serif" color="#636462"><span lang="en-US"><b>Centre for Clean Environment and Energy | </b></span></font><font face="Arial,sans-serif" size="1" color="#666666"><span lang="en-US" style="font-size:12.79px"><b>School
of Environment & Science</b></span></font><font face="Arial Unicode MS,sans-serif" color="#666666"><span lang="en-US"><br>
</span></font><font face="Arial,sans-serif" color="red"><span lang="en-US"><b>Griffith University</b></span></font><font face="Arial,sans-serif" color="#636462"><span lang="en-US"><b> </b></span></font><font face="Arial,sans-serif" color="#595959"><span lang="en-US"><b>|
Gold Coast campus | QLD 4215 | G24 Room 3.36</b></span></font><font face="Arial Unicode MS,sans-serif" color="#595959"><span lang="en-US"><br>
</span></font><font face="Arial,sans-serif" color="#595959"><span lang="en-US"><b>T +61 7 5552 8358 | email </b></span></font><a href="mailto:yun.wang@griffith.edu.au" target="_blank" id="LPNoLP"><font face="Arial,sans-serif"><span lang="de"><b>yun.wang@griffith.edu.au</b></span></font></a></font></div>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin:5pt 14.2pt 5pt 0px">
<font face="Helv" size="2"> </font></div>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin-top:14pt; margin-bottom:14pt">
<a href="https://experts.griffith.edu.au/academic/yun.wang" target="_blank" id="LPNoLP"><span lang="en-US">https://experts.griffith.edu.au/academic/yun.wang</span></a><span lang="en-US"><br>
</span><span lang="en-US"><br>
</span><font face="Trebuchet MS,sans-serif" size="1" color="gray"><span lang="en-US" style="font-size:7.5pt">Griffith University - CRICOS Provider Number 00233E</span></font></div>
<div style="color:rgb(33,33,33); font-family:wf_segoe-ui_normal,"Segoe UI","Segoe WP",Tahoma,Arial,sans-serif,serif,EmojiFont; font-size:15px; margin-top:14pt; margin-right:14.2pt; margin-bottom:14pt">
<font face="Helv" size="2"><font face="Trebuchet MS,sans-serif" size="1" color="gray"><span style="font-size:7.5pt">PRIVILEGED - PRIVATE AND CONFIDENTIAL</span></font></font></div>
<p></p>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Chan, Edmund <thc208@exeter.ac.uk><br>
<b>Sent:</b> Saturday, November 17, 2018 8:40:02 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Help: How to optimise lattice c parameter in scf calculation</font>
<div> </div>
</div>
<style>
<!--
@font-face
{font-family:PMingLiU}
@font-face
{font-family:"Cambria Math"}
@font-face
{font-family:Calibri}
@font-face
{font-family:"Century Schoolbook"}
@font-face
{}
@font-face
{font-family:Dyslexie}
p.x_MsoNormal, li.x_MsoNormal, div.x_MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri",sans-serif}
a:x_link, span.x_MsoHyperlink
{color:#0563C1;
text-decoration:underline}
a:x_visited, span.x_MsoHyperlinkFollowed
{color:#954F72;
text-decoration:underline}
span.x_EmailStyle17
{font-family:"Century Schoolbook",serif;
color:#7030A0;
font-weight:normal;
font-style:normal;
text-decoration:none none}
.x_MsoChpDefault
{}
@page WordSection1
{margin:72.0pt 72.0pt 72.0pt 72.0pt}
div.x_WordSection1
{}
-->
</style>
<div lang="EN-GB" link="#0563C1" vlink="#954F72">
<div class="x_WordSection1">
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">Dear all,</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">I am currently working on a CH3NH3PbI3 I4/mcm tetragonal structure. I would like to optimise the lattice parameter c using scf calculation after optimising geometry using
relax calculation. I tried to fix celldm(1) and changes celldm(3) so that lattice parameter c ranges 10.5-13.5 (true value should be about 12.6, sum of Pb-I-Pb-I-Pb) However, calculations still don't show min energy within the range. still decreasing when
celldm(3) keeps decreasing.</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">Any solution?</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">Thanks a lot in advance.
</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">#!/bin/sh</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">####################################################################</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">#</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># define the following variables according to your needs</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">#</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># outdir=temporary_directory_for_large_files</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># pseudo_dir=directory_where_pp-files_are_kept</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># espresso_dir=top_directory_of_espresso_package</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># code : sh run_si_eos</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">####################################################################</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">rm -f MAPI_scf.out MAPI.etot_vs_alat</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">touch MAPI.etot_vs_alat</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">for alat in 1.2572090494 1.2721758238 1.2871425982 1.3021093726 1.317076147 1.3320429214 1.3470096958 1.3619764701 1.3769432445 1.3919100189
1.4068767933 1.4218435677 1.4368103421 1.4517771165 1.4667438909 1.4817106653 1.4966774397 ; do</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># self-consistent calculation</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">cat > MAPI_scf.in << EOF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">&control</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">calculation='scf',</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">restart_mode='from_scratch',</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">prefix='MAPI',</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">pseudo_dir = '/home/edmund/Quantum-Espresso/pseudo/SSSP_Acc/PBESOL/',</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">outdir='/home/edmund/Quantum-Espresso/Tutorial/tmp/'</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">/</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">&system</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">ibrav= 6, celldm(1) = 16.703665958 , celldm(3) = $alat , nat= 12, ntyp= 5,</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">ecutwfc = 70,</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">/</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">&electrons</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">electron_maxstep = 5000,</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">mixing_beta = 0.3,</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">conv_thr = 1.0d-6,</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">/</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">&ions</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">ion_dynamics="bfgs",</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">/</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">ATOMIC_SPECIES</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">C 12.01070 c_pbesol_v1.2.uspp.F.UPF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 1.00794 H.pbesol-rrkjus_psl.0.1.UPF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">N 14.00670 N.pbesol-theos.UPF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">Pb 207.20000 Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">I 126.90450 i_pbesol_v1.uspp.F.UPF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">ATOMIC_POSITIONS (alat)</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">Pb -0.060250864 0.119717291 0.415558090</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">I -0.007273724 -0.001439398 0.113823814</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">I 0.267082396 0.174145023 0.503051646</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">I -0.111188287 -0.164962141 0.584095713</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">C 0.535192046 0.927588487 0.796494424</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.581905016 1.042275920 0.809533204</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.580744698 0.877063608 0.692556190</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.570638845 0.855097719 0.891131917</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">N 0.366943691 0.939129847 0.789578969</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.318073687 0.834961464 0.773620510</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.328759438 1.011781981 0.698437223</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">H 0.325773058 0.986440200 0.887518302</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">K_POINTS automatic</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">1 1 1 0 0 0</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">EOF</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">pw.x < MAPI_scf.in > MAPI_scf.out</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111"># extract Etot from output</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">etot=`grep -e ! MAPI_scf.out | awk '{print $(NF-1)}'`</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">echo $alat $etot >> MAPI.etot_vs_alat</span></p>
<p class="x_MsoNormal" style="background:white"><span style="font-size:10.5pt; font-family:Dyslexie; color:#111111">done</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">Kind regards,</span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068"> </span></p>
<p class="x_MsoNormal"><span style="font-family:"Century Schoolbook",serif; color:#430068">Edmund Chan</span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">________________________________________________</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><b><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">Edmund Chan</span></b><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">PhD Renewable Energy Student
</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">Environment & Sustainablity Institute</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">College of Engineering, Mathematics and Physical Sciences</span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">University of Exeter, Penryn Campus</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">Penryn, Cornwall
</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">United Kingdom</span></p>
<p class="x_MsoNormal"><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">TR10 9FE</span></p>
<p class="x_MsoNormal"><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"><br>
</span><i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">Tel:</span></i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E"> +44 (0)7455 235 701</span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">Email:</span></i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">
<a href="mailto:thc208@exeter.ac.uk"><span style="color:#183D5E; text-decoration:none">thc208@exeter.ac.uk</span></a></span><span style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#183D5E"></span></p>
<p class="x_MsoNormal"><i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#183D5E">LinkedIn:
<a href="https://uk.linkedin.com/in/edmundchan1">
<span style="color:#183D5E; text-decoration:none">https://uk.linkedin.com/in/edmundchan1</span></a></span></i><i><span style="font-size:7.5pt; font-family:"Arial",sans-serif; color:#1F3864"></span></i></p>
<p class="x_MsoNormal"><span lang="EN" style="font-size:12.0pt; font-family:"Times New Roman",serif; color:#538135"><img border="0" width="242" height="97" id="x__x0000_i1026" alt="uoe" style="width:2.5208in; height:1.0104in" data-outlook-trace="F:1|T:1" src="cid:image004.jpg@01D47DFD.4F6AE370"></span><i><span style="font-family:"Century Schoolbook",serif; color:#538135"></span></i></p>
<p class="x_MsoNormal"><span style="color:#7030A0"> </span></p>
<p class="x_MsoNormal"><span style="color:#7F7F7F"><img border="0" width="392" height="19" id="x_Picture_x0020_1" alt="cid:image002.gif@01D2F1A2.9AF74CE0" style="width:4.0833in; height:.1979in" data-outlook-trace="F:1|T:1" src="cid:image003.gif@01D47DFC.FAF5CB70"></span><span style="color:#7030A0"></span></p>
<p class="x_MsoNormal"> </p>
</div>
</div>
</body>
</html>