<html><body><div style="color:#000; background-color:#fff; 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:
http://goo.gl/DNXfNC</div><div>______________________________________________________________________<br></div></div></body></html>