<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Hi, <br>You need to tell the code to print the force and the stress by setting<br>tstress=.true. <a href="" name="id3119007"></a><a href="" name="tprnfor"></a>tprnfor=.true. , under the control block. <br><div><span><br></span></div><div>Regards, <br></div><div>---------------------------------------------------------------------------------------------------<br>Present Address<br>Condensed Matter Sector,<br>International School for Advanced Studies(SISSA)<br>Via Bonomea, 265, 34136 Trieste,<br>Italy.<br>e-mail:badetunj@sissa.it<br><br>---------------------------------------------------------------------------------------------------<br>Permanent Address<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br>Tel:
+2348060270603<br>---------------------------------------------------------------------------------------------------<br>"Lord give me a place to stand, and i will move the earth"<br></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Friday, February 28, 2014 6:08 AM, Zarah Baiyee <z.baiyee@gmail.com> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv9185614004"><div dir="ltr"><div class="yiv9185614004gmail_quote"><div dir="ltr">Hi All, <div><br></div><div>I am a new user to Quantum Espresso, therefore this may be a bit trivial but I any help would be very welcome. </div><div><br></div><div>I am attempting a relax
calculation using espresso version 5.0.2, for the geometry optimisation of a perovskite structure. For the input below, the calculation runs, however does not compute any forces and convergence without geometry optimisation to the original structure, with 0 bfgs steps. I am able to perform an expected relaxation if alter the initial atomic positions to asymmetric: (i.e.) an oxygen molecule from: O (0.500 0.5 0.0) to O(0.499 0.5 0.0). </div>
<div><br></div><div>Please may someone shed some light on to why this is the case, and if there is anything wrong with my input. </div><div><br></div><div>Thanks</div><div><br></div><div>Zarah</div><div><a rel="nofollow" ymailto="mailto:Zbaiyee@gmail.com" target="_blank" href="mailto:Zbaiyee@gmail.com">Zbaiyee@gmail.com</a></div>
<div><br></div><div><div>&CONTROL</div><div> calculation = "relax",</div><div> prefix = "CO",</div><div> pseudo_dir = "/Users/zarahbaiyee/espresso-5.0.2/pseudo",</div><div> outdir = "/Users/zarahbaiyee/tmp",</div>
<div> forc_conv_thr = 1.0D-5</div><div>/</div><div>&SYSTEM</div><div> ibrav = 0,</div><div> nat = 5,</div><div> ntyp = 3,</div><div> ecutwfc = 60,</div><div> ecutrho = 420,</div><div>/</div><div>
&ELECTRONS</div><div> conv_thr = 1.D-7,</div><div> mixing_beta = 0.7D0,</div><div> electron_maxstep = 400</div><div>/</div><div>&IONS</div><div>/</div><div>CELL_PARAMETERS bohr</div><div> 7.60 0.0 0.0</div>
<div> 0.0 7.60 0.0</div><div> 0.0 0.0 7.60</div><div>ATOMIC_SPECIES</div><div> Ba 137.32 Ba.pbe-mt_fhi.UPF</div><div> Fe 55.84 Fe.pbe-mt_fhi.UPF</div><div> O 15.99 O.pbe-kjpaw.UPF</div><div>ATOMIC_POSITIONS {crystal}</div>
<div>Ba 0.000 0.0 0.0 0 0 0 </div><div>Fe 0.500 0.5 0.5</div><div>O 0.000 0.5 0.5</div><div>O 0.500 0.0 0.5</div><div>O 0.500 0.5 0.0<br></div><div>K_POINTS {automatic}</div><div>9 9 9 0 0 0</div></div>
<div><br></div></div></div></div></div><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br></div> </div> </div> </div> </div></body></html>