<div dir="ltr"><div>Dear users,</div><div><br></div><div>Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al. <br></div><div><br></div><div>&CONTROL<br>  calculation = 'scf'<br>  prefix = 'v3al'<br>  outdir = './'<br>  pseudo_dir = './'<br>  tprnfor = .true.<br>  tstress = .true.<br>  etot_conv_thr =   4.0000000000d-05<br>  forc_conv_thr =   1.0000000000d-04 <br>  verbosity = 'high'<br>/<br><br>&SYSTEM<br>  ibrav = 2<br>  celldm(1) = 11.512210722<br>  space_group = 225<br>  nat = 4<br>  ntyp = 4<br>  ecutwfc = 60<br>  ecutrho = 400<br>  occupations = 'smearing'<br>  smearing = 'cold'<br>  degauss = 0.005<br>  nspin = 2 <br>  starting_magnetization(1)=1<br>  starting_magnetization(2)=-1<br>/<br><br>&ELECTRONS<br>  conv_thr =   8.0000000000d-10<br>  mixing_beta =   4.0000000000d-01<br>/<br><br>ATOMIC_SPECIES<br>Al 26.9815 Al.pbe-nl-rrkjus_psl.1.0.0.UPF<br>V1 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF<br>V2 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF<br>V3 50.9415 V.pbe-spnl-rrkjus_psl.1.0.0.UPF<br> <br>ATOMIC_POSITIONS {crystal_sg}<br>Al 4a<br>V1 4b<br>V2 8c<br>V3 0.25 0.25 0.75<br><br>KPOINTS automatic<br>  20 20 20 0 0 0<br></div><div><br></div><div>---------------------------------------------------------------------<br></div><div><br></div><div><br></div><div>The output shows the error:</div><div><br></div><div>     Error in routine check_atoms (1):<br>     atoms #   3 and #   6 overlap!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...</div><div><br></div><div><br></div><div><br></div><div>----------------------------------------------------------------------------</div><div><br></div><div>What is causing the issue and what should be changed in the input file?</div><div>Any kind of help is appreciated. <br></div><div><br></div><div><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><b><font size="2"><span style="font-family:georgia,serif">Pooja,</span><br></font></b></div><div><b><font size="2"><span><font face="georgia, serif">Research Scholar,</font></span></font></b></div><div><b><font size="2" face="georgia, serif">Department of Physics,</font></b></div><div><b><font size="2" face="georgia, serif">MKBU,</font></b></div><div><b><font size="2" face="georgia, serif">Bhavnagar,</font></b></div><div><b><font size="2" face="georgia, serif">Gujarat.</font></b></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>