<div dir="ltr">Have you already tried to use vc-relax instead of relax?<div><br></div><div>vc-relax = variable cell relaxation.</div><div>relax = internal coordinates relaxation.</div><div><br></div><div>I would say you have nothing to optimize in terms of internal coordinates: you are using a high simmetry crystal that is written in terms of the lattice parameter.</div>
<div><br></div><div>Regards,</div><div><br></div><div>Filipe</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Apr 2, 2014 at 7:03 AM, Mutlu COLAKOGULLARI <span dir="ltr"><<a href="mailto:mutlusan@yahoo.com" target="_blank">mutlusan@yahoo.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-size:10pt;font-family:verdana,helvetica,sans-serif"><div><span><br></span></div><div></div><div>
<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 style="white-space:pre-wrap"> </span> celldm(1)= <a href="tel:7.182849031" value="+17182849031" target="_blank">7.182849031</a> <span style="white-space:pre-wrap"> </span> !a=3.801 A</div>
<div><span style="white-space:pre-wrap"> </span> celldm(3)= 0.979479084 !c=3.723 A </div><div> ntyp = 2,</div><div> <span style="white-space:pre-wrap"> </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>! <a href="tel:7.182849031" value="+17182849031" target="_blank">7.182849031</a> 0.000000 0.000000 </div><div>! 0.000000 <a href="tel:7.182849031" value="+17182849031" target="_blank">7.182849031</a> 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><span class="HOEnZb"><font color="#888888"><div>
Mutlu COLAKOGULLARI</div><div>Phone : <a href="tel:%2B90%20%28284%29%20235%201179" value="+902842351179" target="_blank">+90 (284) 235 1179</a> (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" target="_blank">http://goo.gl/DNXfNC</a></div><div>______________________________________________________________________<br></div></font></span></div>
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Filipe Camargo Dalmatti Alves Lima<br>PhD Student<br>University of São Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil.<br>Phones: (11) 3091-6881 (USP)<br> (11) 97408-2755 (Vivo)<br>
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