<div dir="ltr">Hello Espresso users<div>I have checked the structure I want to relax it by Xcrysden and Jmole and there was no overlap between atoms but Espresso leave</div><div>an error message like : overlap between atoms 1 and 5, 2 and 6 ,....</div>
<div>Could someone please have a look to my input file and let me know how can I fix it?</div><div><br></div><div>Best regards,Payam Norouzzadeh</div><div><br></div><div><br></div><div> &CONTROL</div><div> title = Ba ,</div>
<div> calculation = 'relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> wf_collect = .true. ,</div><div> outdir = '/lustre/work/pnorouzz/espresso/Ba/relax' ,</div>
<div> wfcdir = '/lustre/work/pnorouzz/espresso/Ba/relax' ,</div><div> pseudo_dir = '/lustre/work/pnorouzz/espresso/Ba/relax' ,</div><div> dt = 20 ,</div>
<div> /</div><div> &SYSTEM</div><div> ibrav = 3, </div><div> celldm(1) = 11.6, </div><div> nat = 54,</div><div> ntyp = 3,</div><div> ecutwfc = 50 ,</div>
<div> ecutrho = 500 ,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.D-8 ,</div><div> mixing_beta = 0.5D0 ,</div><div> /</div><div> &IONS</div><div>
ion_dynamics = 'damp' ,</div><div> pot_extrapolation = 'second_order' ,</div><div> wfc_extrapolation = 'second_order' ,</div><div> upscale = 100 ,</div>
<div> /</div><div>ATOMIC_SPECIES</div><div> Ba 137.327 Ba.pw91-nsp-van.UPF</div><div> Sn 118.710 Sn.pw91-n-van.UPF</div><div> Ga 71.0843639 Ga.pw91-n-van.UPF </div><div>ATOMIC_POSITIONS </div><div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.186<span class="Apple-tab-span" style="white-space:pre"> </span>0.186<span class="Apple-tab-span" style="white-space:pre"> </span>0.186</div>
<div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.814<span class="Apple-tab-span" style="white-space:pre"> </span>0.814<span class="Apple-tab-span" style="white-space:pre"> </span>0.186</div><div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.814<span class="Apple-tab-span" style="white-space:pre"> </span>0.186<span class="Apple-tab-span" style="white-space:pre"> </span>0.814</div>
<div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.186<span class="Apple-tab-span" style="white-space:pre"> </span>0.814<span class="Apple-tab-span" style="white-space:pre"> </span>0.814</div><div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.686<span class="Apple-tab-span" style="white-space:pre"> </span>0.686<span class="Apple-tab-span" style="white-space:pre"> </span>0.686</div>
<div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.314<span class="Apple-tab-span" style="white-space:pre"> </span>0.314<span class="Apple-tab-span" style="white-space:pre"> </span>0.686</div><div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.314<span class="Apple-tab-span" style="white-space:pre"> </span>0.686<span class="Apple-tab-span" style="white-space:pre"> </span>0.314</div>
<div>Ba<span class="Apple-tab-span" style="white-space:pre"> </span>0.686<span class="Apple-tab-span" style="white-space:pre"> </span>0.314<span class="Apple-tab-span" style="white-space:pre"> </span>0.314</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.5</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404</div><div>
Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0.5</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.75<span class="Apple-tab-span" style="white-space:pre"> </span>0.5</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.25</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.75</div><div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.25</div>
<div>Sn<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.75</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348<span class="Apple-tab-span" style="white-space:pre"> </span>0.3652<span class="Apple-tab-span" style="white-space:pre"> </span>0.6348</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348<span class="Apple-tab-span" style="white-space:pre"> </span>0.8652<span class="Apple-tab-span" style="white-space:pre"> </span>0.1348</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.1441<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596</div><div>
Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.58404<span class="Apple-tab-span" style="white-space:pre"> </span>0.8559<span class="Apple-tab-span" style="white-space:pre"> </span>0.41596</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.6441<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404</div><div>
Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.3559<span class="Apple-tab-span" style="white-space:pre"> </span>0.08404<span class="Apple-tab-span" style="white-space:pre"> </span>0.91596</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.75<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.5<span class="Apple-tab-span" style="white-space:pre"> </span>0.75<span class="Apple-tab-span" style="white-space:pre"> </span>0</div><div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.5</div>
<div>Ga<span class="Apple-tab-span" style="white-space:pre"> </span>0.75<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.5</div><div>K_POINTS automatic </div>
<div>4 4 4 0 0 0 </div></div>