<span id="result_box" class="long_text"><span style="" title="">Greetings!<br></span><span style="background-color: rgb(255, 255, 255);" title="">Before anything, thank you!<br><br></span><span style="background-color: rgb(255, 255, 255);" title="">I'm
trying to optimize a super-cell of Pt-Sn intermetallic, but when I
determine the atomic positions of the crystal, there is overlapping of
atoms, which determine the species as the source. <br></span><span style="background-color: rgb(255, 255, 255);" title=""><br>For
example, if I determine how the platinum atom (0,0,0), the whole basis
of the crystal will, in its vertices of platinum atoms, as my only two
intermetallic is Pt3Sn <br>vertices of the base would be two platinum and
tin.<br><br></span><span style="background-color: rgb(255, 255, 255);" title="">I understand the system, which would by ibrav = 0, but still is not working. </span><span style="background-color: rgb(255, 255, 255);" title="">How would an input on which to determine the position of only two atoms of the base and not the whole basis?<br>
<br></span><span style="background-color: rgb(255, 255, 255);" title="">Down my input:<br><br></span></span><div id=":9o" class="ii gt"><div id=":9p"><div><b>&CONTROL</b></div><div><b> calculation = 'vc-relax' ,</b></div>
<div><b> restart_mode = 'from_scratch' ,</b></div><div><b> outdir = '/home/vinicius/tmp' ,</b></div>
<div><b> pseudo_dir = '/home/vinicius/espresso-4.1.</b><b>3/pseudo' ,</b></div><div><b> /</b></div><div><b> &SYSTEM</b></div><div><b> ibrav = 0,</b></div><div><b> celldm(1) = 7.10082033,</b></div>
<div><b> nat = 5,</b></div><div><b> ntyp = 2,</b></div><div><b> ecutwfc = 30 ,</b></div><div><b> ecutrho = 300 ,</b></div><div><b> occupations = 'smearing' ,</b></div>
<div><b> degauss = 0.05 ,</b></div><div><b> smearing = 'methfessel-paxton' ,</b></div><div><b> /</b></div><div><b> &ELECTRONS</b></div><div><b> conv_thr = 1.D-8 ,</b></div>
<div><b> mixing_beta = 0.7D0 ,</b></div>
<div><b> /</b></div><div><b> &IONS</b></div><div><b> ion_dynamics = 'bfgs' ,</b></div><div><b> bfgs_ndim = 3 ,</b></div><div><b> /</b></div><div><b> &CELL</b></div><div><b> cell_dynamics = 'bfgs' ,</b></div>
<div><b> cell_dofree = 'xyz' ,</b></div><div><b> /</b></div><div><b>CELL_PARAMETERS cubic </b></div><div><b> 0.000000000 0.000000000 4.200000000 </b></div><div><b> 0.000000000 1.000000000 0.000000000 </b></div>
<div><b>
1.000000000 0.000000000 0.000000000 </b></div><div><b>ATOMIC_SPECIES</b></div><div><b> Pt 195.08400 Pt.pw91-n-van.UPF </b></div><div><b> Sn 118.71070 Sn.pw91-n-van.UPF </b></div><div><b>ATOMIC_POSITIONS alat </b></div>
<div><b> Pt 0.000000000 0.000000000 0.000000000 0 0 0 </b></div>
<div><b> Sn 1.000000000 0.000000000 0.000000000 0 0 0 </b></div><div><b> Pt 0.500000000 0.500000000 0.707100000 0 0 0 </b></div><div><b> Pt 0.500000000 0.500000000 -0.707100000 0 0 0 </b></div>
<div><b> Sn 0.000000000 1.000000000 0.000000000 </b></div><div><b>K_POINTS automatic </b></div><div><b> 4 4 1 0 0 0 </b><br></div>
</div></div><span id="result_box" class="long_text"><span style="background-color: rgb(255, 255, 255);" title=""><br></span><span style="background-color: rgb(255, 255, 255);" title="">Thanks again. </span><span style="" title="">And have a great day!</span></span>