<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><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 data-mce-bogus="1"></div><div><br data-mce-bogus="1"></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/MoO3/out',</div><div> pseudo_dir = '/home/asa/Desktop/MoO3/pp', </div><div><span style="white-space:pre"> </span>wf_collect=.true. </div><div> tprnfor = .true.</div><div> tstress = .true.</div><div><span style="white-space:pre"> </span>verbosity= 'low',</div><div><span style="white-space:pre"> </span></div><div> /</div><div> &SYSTEM</div><div> ibrav = 9,</div><div><span style="white-space:pre"> </span> celldm(1) =7.48501621,</div><div> celldm(2) =3.498447323,</div><div><span style="white-space:pre"> </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"> </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"> </span>0.077<span style="white-space:pre"> </span>0.25<span style="white-space:pre"> </span>0.501<span style="white-space:pre"> </span></div><div>O<span style="white-space:pre"> </span>0.1003<span style="white-space:pre"> </span>0.25<span style="white-space:pre"> </span>0.075</div><div>O<span style="white-space:pre"> </span>0.2242<span style="white-space:pre"> </span>0.25<span style="white-space:pre"> </span>0.068</div><div>O<span style="white-space:pre"> </span>0.4328<span style="white-space:pre"> </span>0.25<span style="white-space:pre"> </span>0.443</div><div>K_POINTS {automatic}</div><div>30 30 1 0 0 0 </div></div><div> </div><div><br data-mce-bogus="1"></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><br />--
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