Hi all ,<br><br>          I am doing scf calculation for silicon on 2*2*2 supercell,but pw.x code showing me following error<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     task #         0<br>
     from check_atoms : error #         1<br>     atoms #   1 and #   4 overlap!<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Am generating supercell in crystal maker.I have tried different combination of supercell but each time i am getting the same error.<br>
for the error quoted above my atomic position are as follows<br><br>ATOMIC_POSITIONS<br>Si     0.000000     0.000000     0.000000<br>Si     0.500000     0.000000     0.000000<br>Si     0.000000     0.500000     0.000000<br>
Si     0.500000     0.500000     0.000000<br>Si     0.000000     0.000000     0.500000<br>Si     0.500000     0.000000     0.500000<br>Si     0.000000     0.500000     0.500000<br>Si     0.500000     0.500000     0.500000<br>
Si     0.125000     0.125000     0.125000<br>Si     0.625000     0.125000     0.125000<br>Si     0.125000     0.625000     0.125000<br>Si     0.625000     0.625000     0.125000<br>Si     0.125000     0.125000     0.625000<br>
Si     0.625000     0.125000     0.625000<br>Si     0.125000     0.625000     0.625000<br>Si     0.625000     0.625000     0.625000<br>K_POINTS {automatic}<br>4 4 4 0 0 0<br><br><br>I am  newbie to quantum espresso .i have no idea how to fix it .<br>
Can any one help me in this regard.<br><br>thanking you <br><br><br>Warm Regards<br>Tribhuwan pandey<br><br>IISc Bangalore<br><br> <i><b><br><br></b></i><br>