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<p><font size="-1">other issue is that celldm(3) is the ratio
between c axis length and celldm(1), thus you should consider
values for celldm(3) between 10./celldm(1) and 16/celldm(1). <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1"></font><br>
</p>
<div class="moz-cite-prefix">On 17/11/18 04:08, Yun Wang wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SYCPR01MB3693192D47C09E5631D850A3C0DE0@SYCPR01MB3693.ausprd01.prod.outlook.com">
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<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>
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<font size="2" face="Helv"><font face="Arial,sans-serif"
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Chan, Edmund <a class="moz-txt-link-rfc2396E" href="mailto:thc208@exeter.ac.uk"><thc208@exeter.ac.uk></a><br>
<b>Sent:</b> Saturday, November 17, 2018 8:40:02 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Help: How to optimise lattice c
parameter in scf calculation</font>
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<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
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<p class="x_MsoNormal"><b><span style="font-size:7.5pt;
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Chan</span></b><span style="font-size:12.0pt;
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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"
moz-do-not-send="true"><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"
moz-do-not-send="true">
<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 style="font-size:12.0pt;
font-family:"Times New Roman",serif;
color:#538135" lang="EN"><img id="x__x0000_i1026"
alt="uoe" style="width:2.5208in; height:1.0104in"
data-outlook-trace="F:1|T:1"
src="cid:part5.1E39D533.6E940261@sissa.it" class=""
width="242" height="97" border="0"></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
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:part6.4B4515BD.4D7A68D0@sissa.it" class=""
width="392" height="19" border="0"></span><span
style="color:#7030A0"></span></p>
<p class="x_MsoNormal"> </p>
</div>
</div>
<br>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
users mailing list
<a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
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