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<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Any solution?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Thanks a lot in advance.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">#!/bin/sh<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">####################################################################<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">#<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># define the following variables according to your needs<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">#<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># outdir=temporary_directory_for_large_files<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># pseudo_dir=directory_where_pp-files_are_kept<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># espresso_dir=top_directory_of_espresso_package<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># code : sh run_si_eos<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">####################################################################<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">rm -f MAPI_scf.out MAPI.etot_vs_alat<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">touch MAPI.etot_vs_alat<o:p></o:p></span></p>
<p class="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<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># self-consistent calculation<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">cat > MAPI_scf.in << EOF<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">&control<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">calculation='scf',<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">restart_mode='from_scratch',<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">prefix='MAPI',<o:p></o:p></span></p>
<p class="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/',<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">outdir='/home/edmund/Quantum-Espresso/Tutorial/tmp/'<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">/<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">&system<o:p></o:p></span></p>
<p class="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,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">ecutwfc = 70,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">/<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">&electrons<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">electron_maxstep = 5000,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">mixing_beta = 0.3,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">conv_thr = 1.0d-6,<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">/<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">&ions<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">ion_dynamics="bfgs",<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">/<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="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<o:p></o:p></span></p>
<p class="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<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">N 14.00670 N.pbesol-theos.UPF<o:p></o:p></span></p>
<p class="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<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">I 126.90450 i_pbesol_v1.uspp.F.UPF<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">ATOMIC_POSITIONS (alat)<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">Pb -0.060250864 0.119717291 0.415558090<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">I -0.007273724 -0.001439398 0.113823814<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">I 0.267082396 0.174145023 0.503051646<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">I -0.111188287 -0.164962141 0.584095713<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">C 0.535192046 0.927588487 0.796494424<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.581905016 1.042275920 0.809533204<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.580744698 0.877063608 0.692556190<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.570638845 0.855097719 0.891131917<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">N 0.366943691 0.939129847 0.789578969<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.318073687 0.834961464 0.773620510<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.328759438 1.011781981 0.698437223<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">H 0.325773058 0.986440200 0.887518302<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">K_POINTS automatic<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">1 1 1 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">EOF<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">pw.x < MAPI_scf.in > MAPI_scf.out<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111"># extract Etot from output<o:p></o:p></span></p>
<p class="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)}'`<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">echo $alat $etot >> MAPI.etot_vs_alat<o:p></o:p></span></p>
<p class="MsoNormal" style="background:white"><span style="font-size:10.5pt;font-family:Dyslexie;color:#111111">done<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Edmund Chan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">________________________________________________</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">Edmund Chan</span></b><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">PhD Renewable Energy Student
</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">Environment & Sustainablity Institute</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">College of Engineering, Mathematics and Physical Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">University of Exeter, Penryn Campus</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">Penryn, Cornwall
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<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">United Kingdom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">TR10 9FE<o:p></o:p></span></p>
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</span><i><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">Tel:</span></i><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB"> +44 (0)7455 235 701</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><i><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">Email:</span></i><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">
<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;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><i><span style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#183D5E;mso-fareast-language:EN-GB">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;mso-fareast-language:EN-GB"><o:p></o:p></span></i></p>
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<p class="MsoNormal"><span style="color:#7030A0"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#7F7F7F;mso-fareast-language:EN-GB"><img border="0" width="392" height="19" style="width:4.0833in;height:.1979in" id="Picture_x0020_1" src="cid:image003.gif@01D47DFC.FAF5CB70" alt="cid:image002.gif@01D2F1A2.9AF74CE0"></span><span style="color:#7030A0"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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