<div dir="ltr">You've listed the Wyckoff positions of the atoms, which generate all of the atoms in the unit cell. The space group for MoO3 is #62. Those points are (4c) Wyckoff positions, which means that there are 16 atoms in the unit cell.<div><br></div><div>There are two ways to handle this:</div><div><br></div><div>1) Investigate the crystal_sg option for ATOMIC_POSITIONS</div><div>2) Use the space group tables to unfold the (4c) sites</div><div><br></div><div>To do either, you'll need to know which orientation of space group 62 your reference is using: there are 6 possibilities (see <a href="http://img.chem.ucl.ac.uk/sgp/large/ortho.htm">http://img.chem.ucl.ac.uk/sgp/large/ortho.htm</a>, and look for 62). The reference you are using should tell you which one it is, or give you some clue by describing nearest neighbor distances. You'll have to do some research.</div><div><br></div><div>Unfortunately we don't have MoO3 up on the prototype web page yet, so I can't really tell you any more than that. We have some updates coming, and this isn't the first time MoO3 has been mentioned, so I'll try to add it in soon.</div><div><br></div><div>If you look at the examples in <a href="http://www.aflowlib.org/CrystalDatabase/orthorhombic_spacegroup.html">http://www.aflowlib.org/CrystalDatabase/orthorhombic_spacegroup.html</a> under Pnma (#62) you'll see how to convert (x 1/4 z) coordinates to multiple atoms for the Pnma orientation, but be warned that the relationship is different for other orientations.</div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Jul 20, 2017 at 3:09 PM, hamed asadi <span dir="ltr"><<a href="mailto:hasadi@mail.kntu.ac.ir" target="_blank">hasadi@mail.kntu.ac.ir</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)"><div>dear all, </div><div>I have try to make MoO3 bulk unit cell but the resulted structure is not like the published one. The input file which I made it from papers:</div><div><br></div><div><br></div><div><div>&CONTROL</div><div> calculation = 'scf' ,</div><div> restart_mode = 'from_scratch' ,</div><div> etot_conv_thr = 1.0E-8 , </div><div> forc_conv_thr = 1.0D-8 ,</div><div> outdir='/home/asa/Desktop/<wbr>MoO3/out',</div><div> pseudo_dir = '/home/asa/Desktop/MoO3/pp', </div><div><span style="white-space:pre-wrap"> </span>wf_collect=.true. </div><div> tprnfor = .true.</div><div> tstress = .true.</div><div><span style="white-space:pre-wrap"> </span>verbosity= 'low',</div><div><span style="white-space:pre-wrap"> </span></div><div> /</div><div> &SYSTEM</div><div> ibrav = 9,</div><div><span style="white-space:pre-wrap"> </span> celldm(1) =7.48501621,</div><div> celldm(2) =3.498447323,</div><div><span style="white-space:pre-wrap"> </span> celldm(3) =0.932944533,</div><div> nbnd = 30,</div><div> nat = 4,</div><div> ntyp = 2,</div><div> ecutwfc = 40 ,</div><div> ecutrho = 400, </div><div> occupations = 'smearing' ,</div><div> degauss= 0.01 ,</div><div> smearing= 'gaussian',</div><div><br></div><div> /</div><div> &ELECTRONS</div><div><span style="white-space:pre-wrap"> </span> mixing_beta = 0.7</div><div> conv_thr = 1.D-8 ,</div><div> /</div><div>&IONS</div><div> ion_dynamics= 'bfgs'</div><div> </div><div>/</div><div> &CELL</div><div> cell_dynamics = 'bfgs' ,</div><div> cell_factor = 2</div><div> /</div><div>ATOMIC_SPECIES</div><div>Mo 95.94 Mo.pbe-spn-rrkjus_psl.0.2.UPF</div><div>O 15.999 O.pbe-rrkjus.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div>Mo<span style="white-space:pre-wrap"> </span>0.077<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.501<span style="white-space:pre-wrap"> </span></div><div>O<span style="white-space:pre-wrap"> </span>0.1003<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.075</div><div>O<span style="white-space:pre-wrap"> </span>0.2242<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.068</div><div>O<span style="white-space:pre-wrap"> </span>0.4328<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.443</div><div>K_POINTS {automatic}</div><div>30 30 1 0 0 0 </div></div><div> </div><div><br></div><div>I try ibrave 8 to 11 for this case but anyone does not looks like the correct structure. Please help me to get the right structure.</div><div>Thank you in advance.</div><div>H. Asadi</div><div>K. N. Toosi university of technology</div></div><span class="gmail-HOEnZb"><font color="#888888"><br>--
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