<html><head><meta http-equiv="Content-Type" content="text/html charset=windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><br><div><div>On 30 Apr 2014, at 14:15, Tommaso Francese <<a href="mailto:neutrinofrancese@gmail.com">neutrinofrancese@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html charset=windows-1252"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear all QE users,<div>i’m trying to make a scf calculation of a cubic zirconia. I verified the structure with xcrysden, and it seems to be correct. But when i run the code, it turns out that there is an overlapping of atomic positions. Here i attach the code i used, can anyone help me? </div><div>Thanks in advance!!! </div><div>Tommaso Francese, Università Cà Foscari di Venezia</div><div><br></div><div><br></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &CONTROL</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> calculation = 'scf' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> restart_mode = 'from_scratch' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> outdir = '/home/***/QE/espresso-5.0.2/tmp/' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> pseudo_dir = '/home/***/upf_files/' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> prefix = 'zrcubic' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> disk_io = 'high' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &SYSTEM</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ibrav = 1,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> A = 5.1454 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> B = 5.1454 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> C = 5.1454 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> cosAB = 0 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> cosAC = 0 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> cosBC = 0 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nat = 22,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ntyp = 2,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ecutwfc = 30 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> ecutrho = 120 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> nbnd = 80,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> input_dft = 'B3LYP' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> occupations = 'fixed' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> exxdiv_treatment = 'gygi-baldereschi' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> &ELECTRONS</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> conv_thr = 1.0D-4 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> mixing_mode = 'plain' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> mixing_beta = 0.7 ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> diagonalization = 'david' ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> diago_full_acc = .true. ,</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> /</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">ATOMIC_SPECIES</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 91.22400 Zr.pz-mt_fhi.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 15.99900 O.pz-mt_fhi.UPF </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">ATOMIC_POSITIONS angstroms </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 0.000000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 0.000000000 1.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 1.000000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 1.000000000 1.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 1.000000000 0.000000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 1.000000000 0.000000000 1.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 1.000000000 1.000000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 1.000000000 1.000000000 1.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.000000000 0.500000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 1.000000000 0.500000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 0.000000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 1.000000000 0.500000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 0.500000000 0.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> Zr 0.500000000 0.500000000 1.000000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.250000000 0.750000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"> O 0.250000000 0.750000000 0.750000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> O 0.750000000 0.250000000 0.250000000 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">K_POINTS automatic </div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"> 4 4 4 1 1 1 </div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><br></div></div></div>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://pwscf.org/mailman/listinfo/pw_forum</blockquote></div><div><br></div><div><br></div>Because your input position coordinates are all 0, 1/4, 2/4, 3/4, 1 it is likely that you meant to give them in crystal<div>units rather than angstrom as you specified in the input.</div><div><br></div><div>In any case, you find attached the image of what crystal your input is referring to. As you might understand, there are</div><div>very many overlapping atoms.</div><div><br></div><div>Giovanni</div><div><br></div><div>PS I’m not very sure that, for the pseudo potentials you chooses, a 30 Ry cutoff would give you converged results.</div><div><br></div><div><img apple-inline="yes" id="350EDD25-2C8D-40C3-A882-446D321FBA1C" height="448" width="483" apple-width="yes" apple-height="yes" src="cid:EE0E91A8-037A-43CA-82C0-87183ECAC66E"></div><div><br></div><div><br></div><div><br><div apple-content-edited="true">
-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a><br>
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