<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div data-marker="__QUOTED_TEXT__"><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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