<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div>Hi </div><div>I suggest some points for you:<br></div><div>1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.</div><div>2- reduce mixing_beta</div><div>3- leave the mixing_mode to be its default value.<br></div><div><br></div><div><br></div><div class="ydp7aca3cc6signature">Regards<br> <br> David</div></div>
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On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi <zareyi.h@mail.kntu.ac.ir> wrote:
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<div><div id="ydpb3e41a5byiv3744244466"><div><div style="font-family:arial, helvetica, sans-serif;font-size:12pt;color:#000000;"><div><div style="font-family:arial, helvetica, sans-serif;font-size:12pt;color:#000000;"><div>Dear all,</div><br><div>I am trying to relax gold cluster but the structure is going to break apart. there is my input file</div><br><div><div> &CONTROL</div><div>calculation = 'relax' ,</div><div>restart_mode = 'from_scratch' ,</div><div>outdir="./TMP",</div><div>pseudo_dir ="./", </div><div>tprnfor = .true.</div><div>tstress = .true.</div><div>prefix = 'AU',</div><div>/</div><div>&SYSTEM</div><div>ibrav = 1,</div><div>celldm(1) = 34.75,</div><div>nat = 13,</div><div>ntyp = 1,</div><div>ecutwfc = 45 ,</div><div>ecutrho = 500, </div><div>occupations = 'smearing' ,</div><div>degauss= 0.01 ,</div><div>smearing= 'gaussian',</div><div>/</div><div> &ELECTRONS</div><div>mixing_mode = 'local-TF' </div><div>mixing_beta = 0.7</div><div>conv_thr = 1.D-6 , </div><div>/</div><div> &IONS</div><div>/</div><div> &CELL</div><div>/</div><div>ATOMIC_SPECIES</div><div>Au 196.966657 Au.blyp-d-hgh.UPF</div><div>ATOMIC_POSITIONS (angstrom)</div><div>Au 7.0000000 10.0000000 10.0000000</div><div>Au 8.3600000 7.6440000 10.0000000</div><div>Au 11.0800000 7.6440000 10.0000000</div><div>Au 12.4400000 10.0000000 10.0000000</div><div>Au 11.0800000 12.3560000 10.0000000</div><div>Au 8.3600000 12.3560000 10.0000000</div><div>Au 9.7200000 10.0000000 10.0000000</div><div>Au 9.7238155 8.4315277 7.777622</div><div>Au 8.3424810 10.7842271 7.780175</div><div>Au 11.0523480 10.8179223 7.78000</div><div>Au 9.7238155 8.4315277 12.2223780</div><div>Au 8.3328179 10.7673656 12.2200000</div><div>Au 11.0523480 10.8179223 12.2200000</div><br><div>K_POINTS gamma</div></div><br><div>is there any one to help me to correct it</div><br><div> </div></div><br></div></div><br>--
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