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<div style="direction: ltr;">The atomic positions you gave are not precise enough. Some symmetrical equivalent positions are determined as asymmetrical since internally, only positions matched up to 10^-5 are considered as equivalent.
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<div style="direction: ltr;">As you can imagine, if you put a basis with lower symmetry, then some symmetries of the lattice will be broken.
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<div style="direction: ltr;">Best,</div>
<div style="direction: ltr;">Yunzhe Wang</div>
<div style="direction: ltr;">Mueller Research Group,</div>
<div style="direction: ltr;">Johns Hopkins University</div>
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<div id="divRplyFwdMsg" dir="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 Giovanni Cantele <giovanni.cantele@spin.cnr.it><br>
<b>Sent:</b> Monday, November 19, 2018 5:02 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] ibrav number check
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maybe you’re visualising the conventional, rather than the primitive unit cell.
<div class="">Try to set Display -> Primitive Cell Mode</div>
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<div class="">The bct unit cel should show up.</div>
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<div class="">Giovanni</div>
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<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px">-- <br class="">
<br class="">
Giovanni Cantele, PhD</span></div>
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<span class="" style="color:rgb(0,0,0); letter-spacing:normal; text-transform:none; white-space:normal; word-spacing:0px"><br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
Via Cintia, I-80126, Napoli, Italy</span></div>
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<a href="mailto:giovanni.cantele@spin.cnr.it" class="">e-mail: giovanni.cantele@spin.cnr.it</a></span></div>
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<a href="mailto:gcantele@gmail.com" class="">gcantele@gmail.com</a><br class="">
Phone: +39 081 676910<br class="">
Skype contact: giocan74<br class="">
Web page:<span class="Apple-converted-space"> </span></span><a href="https://sites.google.com/view/giovanni-cantele" class="">https://sites.google.com/view/giovanni-cantele</a></div>
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<blockquote type="cite" class="">
<div class="">On 19 Nov 2018, at 19:38, Chan, Edmund <<a href="mailto:thc208@exeter.ac.uk" class="">thc208@exeter.ac.uk</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="WordSection1" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">Dear all users,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">I am currently trying to relax a methylammonium lead iodide CH<sub class="">3</sub>NH<sub class="">3</sub>PbI<sub class="">3</sub><span class="Apple-converted-space"> </span>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?</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">&CONTROL</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> title = 'MAPI' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> calculation = 'relax' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> restart_mode = 'from_scratch' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> outdir = './' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> pseudo_dir = './' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> prefix = 'CH3NH3PbI3' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">/</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">&SYSTEM</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> ibrav = 7,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> A = 8.83920,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> C = 12.6948,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> nat = 12,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> ntyp = 5,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> ecutwfc = 80 ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> ecutrho = 800,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">/</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">&ELECTRONS</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> electron_maxstep = 5000 ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> conv_thr = 1.0d-6 ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> mixing_beta = 0.3 ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">/</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">&IONS</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> ion_dynamics = 'bfgs' ,</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">/</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">ATOMIC_SPECIES</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> C 12.01070 c_pbesol_v1.2.uspp.F.UPF</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 1.00794 H.pbesol-rrkjus_psl.0.1.UPF</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> N 14.00670 N.pbesol-theos.UPF</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> Pb 207.20000 Pb.pbesol-dn-kjpaw_psl.0.2.2.UPF</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> I 126.90450 i_pbesol_v1.uspp.F.UPF</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">ATOMIC_POSITIONS alat</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> Pb 0.000000000 0.000000000 0.500000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> I 0.000000000 0.000000000 0.250000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> I 0.294200000 0.205800000 0.500000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> I -0.294200000 -0.207600000 0.500000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> C 0.544000000 0.921000000 0.784000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.609200000 1.002100000 0.769900000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.557300000 0.845500000 0.724600000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.551500000 0.875200000 0.864300000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> N 0.389000000 0.987000000 0.767000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.324700000 0.913900000 0.730300000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.381400000 1.068100000 0.734300000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> H 0.339300000 0.990800000 0.831000000 </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">K_POINTS automatic</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> 1 1 1 0 0 0</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">Thank you all.</span></div>
<div class="" style="margin:0cm 0cm 0.0001pt; font-size:11pt; font-family:Calibri,sans-serif">
<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
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<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">Kind regards,</span></div>
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<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)"> </span></div>
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<span class="" style="font-family:"Century Schoolbook",serif; color:rgb(67,0,104)">Edmund Chan</span></div>
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<i class=""><span class="" style="font-size:7.5pt; font-family:Arial,sans-serif; color:rgb(24,61,94)">Email:</span></i><span class="" style="font-size:7.5pt; font-family:Arial,sans-serif; color:rgb(24,61,94)"><span class="Apple-converted-space"> </span><a href="mailto:thc208@exeter.ac.uk" class="" style="color:rgb(149,79,114); text-decoration:underline"><span class="" style="color:rgb(24,61,94); text-decoration:none">thc208@exeter.ac.uk</span></a></span><span class="" style="font-size:12pt; font-family:"Times New Roman",serif; color:rgb(24,61,94)"></span></div>
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<i class=""><span class="" style="font-size:7.5pt; font-family:Arial,sans-serif; color:rgb(24,61,94)">LinkedIn:<span class="Apple-converted-space"> </span><a href="https://uk.linkedin.com/in/edmundchan1" class="" style="color:rgb(149,79,114); text-decoration:underline"><span class="" style="color:rgb(24,61,94); text-decoration:none">https://uk.linkedin.com/in/edmundchan1</span></a></span></i><i class=""><span class="" style="font-size:7.5pt; font-family:Arial,sans-serif; color:rgb(31,56,100)"></span></i></div>
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<span class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">_______________________________________________</span><br class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<span class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">users
mailing list</span><br class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<a href="mailto:users@lists.quantum-espresso.org" class="" style="color:rgb(149,79,114); text-decoration:underline; font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; orphans:auto; text-align:start; text-indent:0px; text-transform:none; white-space:normal; widows:auto; word-spacing:0px">users@lists.quantum-espresso.org</a><br class="" style="font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="" style="color:rgb(149,79,114); text-decoration:underline; font-family:Helvetica; font-size:12px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; orphans:auto; text-align:start; text-indent:0px; text-transform:none; white-space:normal; widows:auto; word-spacing:0px">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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