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<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">Dear all users,<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 trying to relax a methylammonium lead iodide CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> structure which has tetragonal structure I4/mcm. Thus, in my input
file, I select ibrav = 7 (body centred teragonal). However, as I visualise the input and output on Xcrysden, the unit cell becomes orthorhombic. Why is that?<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">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> title = 'MAPI' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> calculation = 'relax' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> restart_mode = 'from_scratch' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> outdir = './' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> pseudo_dir = './' ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> prefix = 'CH3NH3PbI3' ,<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">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> ibrav = 7,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> A = 8.83920,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> C = 12.6948,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> nat = 12,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> ntyp = 5,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> ecutwfc = 80 ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> ecutrho = 800,<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">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> electron_maxstep = 5000 ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> conv_thr = 1.0d-6 ,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> mixing_beta = 0.3 ,<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">&IONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> ion_dynamics = 'bfgs' ,<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">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> C 12.01070 c_pbesol_v1.2.uspp.F.UPF
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 1.00794 H.pbesol-rrkjus_psl.0.1.UPF
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> N 14.00670 N.pbesol-theos.UPF
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> Pb 207.20000 Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> I 126.90450 i_pbesol_v1.uspp.F.UPF
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">ATOMIC_POSITIONS alat
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> Pb 0.000000000 0.000000000 0.500000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> I 0.000000000 0.000000000 0.250000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> I 0.294200000 0.205800000 0.500000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> I -0.294200000 -0.207600000 0.500000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> C 0.544000000 0.921000000 0.784000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.609200000 1.002100000 0.769900000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.557300000 0.845500000 0.724600000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.551500000 0.875200000 0.864300000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> N 0.389000000 0.987000000 0.767000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.324700000 0.913900000 0.730300000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.381400000 1.068100000 0.734300000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> H 0.339300000 0.990800000 0.831000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068">K_POINTS automatic
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-family:"Century Schoolbook",serif;color:#430068"> 1 1 1 0 0 0
<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">Thank you 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"><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
</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">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>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#183D5E;mso-fareast-language:EN-GB"><br>
</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>
<p class="MsoNormal"><span lang="EN" style="font-size:12.0pt;font-family:"Times New Roman",serif;color:#538135"><img border="0" width="242" height="97" style="width:2.5208in;height:1.0104in" id="_x0000_i1026" src="cid:image002.jpg@01D48037.20473080" alt="uoe"></span><i><span style="font-family:"Century Schoolbook",serif;color:#538135"><o:p></o:p></span></i></p>
<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@01D48035.475E6E60" 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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