<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;">Hi,<div><br></div><div>very likely this is related with the symmetry of your starting configuration.</div><div><br></div><div>By default, QE uses symmetry. All forces which must be zero by symmetry, are NOT computed but SET to zero.</div><div>This is helpful because saves computing time, but can induce errors if the starting configuration as a higher</div><div>symmetry than “required”. </div><div><br></div><div>If you are not sure that the symmetry of your starting configuration is too high, you can try to break it by moving</div><div>one or more atoms in the unit cell, by a small quantity.</div><div><br></div><div>Giovanni</div><div><br></div><div><br></div><div><br><div><div>On 02 Apr 2014, at 11:38, Mutlu COLAKOGULLARI <<a href="mailto:mutlusan@yahoo.com">mutlusan@yahoo.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><div style="background-color: rgb(255, 255, 255); font-family: verdana, helvetica, sans-serif; font-size: 10pt;"><div>Hello People,</div><div><br></div><div>I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) structural type. The relaxation is always finisihing after 1 scf cycle and 0 bfgs step. The forces are always zero. I mean the system is not relaxing. I googled the problem and I tried something in input, nevertheless I failed for every try. What am I doing something wrong? Do you have any suggestion or comment or web page? </div><div>I am using svn version with latest updates.</div><div>Here is my input file: </div><div><br></div><div> &control</div><div> calculation = 'relax',</div><div> restart_mode = 'from_scratch',</div><div> pseudo_dir = '/home/mutlusan/Desktop/CoPt/pseudos',</div><div> outdir =
'/home/mutlusan/Desktop/CoPt/outdir.CoPt',</div><div> prefix = 'CoPt',</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div> wf_collect = .true.</div><div>! etot_conv_thr = 1.0D-12,</div><div>! forc_conv_thr = 1.0D-11 ,</div><div> nstep = 300 ,</div><div> disk_io = 'low'</div><div> /</div><div> &system</div><div> ibrav = 6,</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> celldm(1)= 7.182849031 <span class="Apple-tab-span" style="white-space:pre"> </span> !a=3.801 A</div><div><span class="Apple-tab-span" style="white-space:pre"> </span> celldm(3)= 0.979479084 !c=3.723
A </div><div> ntyp = 2,</div><div> <span class="Apple-tab-span" style="white-space:pre"> </span> nat = 4,</div><div> ecutwfc = 85,</div><div> ecutrho = 850,</div><div> occupations = 'smearing'</div><div> smearing = 'mv'</div><div> degauss = 0.01</div><div> nspin=2</div><div> starting_magnetization(1)=0.5</div><div> /</div><div> &electrons</div><div> conv_thr = 1.0d-8,</div><div> diagonalization = 'david'</div><div> diago_david_ndim = 8</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> mixing_ndim
= 8</div><div> /</div><div><br></div><div> &ions</div><div>! upscale=100,</div><div> ion_dynamics = "bfgs",</div><div> bfgs_ndim = 8</div><div>/</div><div>!CELL_PARAMETERS </div><div>! 7.182849031 0.000000 0.000000 </div><div>! 0.000000 7.182849031 0.000000 </div><div>! 0.000000 0.000000 7.0355450393 </div><div>ATOMIC_SPECIES</div><div> Co 58.9332 Co.pbe-sp-van.UPF </div><div> Pt 195.0800 Pt.pbe-n-van.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Co 0.00000 0.00000 0.00000</div><div>Co 0.50000 0.50000 0.00000</div><div>Pt 0.50000
0.00000 0.50000</div><div>Pt 0.00000 0.50000 0.50000</div><div> K_POINTS automatic</div><div>8 8 8 1 1 1</div><div><br></div><div>I have attached the output file. </div><div><br></div><div>with my best wishes,</div><div><br></div><div> Mutlu. </div><div>______________________________________________________________________</div><div>Mutlu COLAKOGULLARI</div><div>Phone : +90 (284) 235 1179 (ext: 1207)</div><div>Address : Trakya University</div><div> Sciences Faculty, Department of Physics,</div><div> Balkan Campus, (22100) Merkez - Edirne - TURKEY</div><div>Home page:
<a href="http://goo.gl/DNXfNC">http://goo.gl/DNXfNC</a></div><div>______________________________________________________________________<br></div></div></div><span><CoPt_tP4.out></span>_______________________________________________<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><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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