<br><br><div class="gmail_quote">On Mon, Mar 26, 2012 at 6:33 PM, mohamed makhyoun <span dir="ltr"><<a href="mailto:makhyoun2@yahoo.com">makhyoun2@yahoo.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit">Dear All: <br><br>By running the given input file for pw.x I get the error:<br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from check_atoms : error #         1<br>     atoms #   1 and #   2 overlap!<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Although I checked the input by XCRYSDEN visualization program and nothing is wrong.<br> I appreciate any help.<br>
</td></tr></tbody></table></blockquote><div><br></div><div>there is a lot wrong.</div><div><br></div><div>on a crystal lattice positions</div><div><br></div><div>0.0 0.0 0.0 </div><div><br></div><div>and </div><div><br></div>
<div>-1.0 0.0 0.0</div><div><br></div><div>are indeed the same,</div><div>just shifted by an entire cell.</div><div>your structure should have</div><div>only one Nb atom.</div><div><br></div><div>axel.</div><div><br></div>
<div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font:inherit"><br>Best Regard<br>
<br>Mohamed<br>###################################################################<br><br>&CONTROL<br>                 calculation = 'scf' ,<br>                
 prefix='cu3nbs4'<br>                restart_mode = 'from_scratch' ,<br>                  outdir = '$TMP_DIR/' ,<br>                  pseudo_dir = '/home/mohamed/espresso/exec/pseudo' ,<br>
                  verbosity = 'default' ,<br><br> /<br> &SYSTEM<br>                           ibrav=1<br>                           celldm(1)= 10.397
 ,<br>                           nat = 20,<br>                        ntyp = 3,<br>                     ecutwfc = 60. ,<br>                     nbnd=90,<br> /<br> &ELECTRONS<br>              conv_thr=1.0D-8 ,<br> /<br>
ATOMIC_SPECIES<br>   Nb  92.9064   Nb.pbe-sR-sc-us.UPF<br>   Cu  63.546    Cu.pbe-sR-us.UPF<br>    S   32.06    
 S.pbe-van-bm.UPF<br> ATOMIC_POSITIONS crystal<br>Nb       0.000000000      0.000000000      0.000000000<br>Nb      -1.000000000      0.000000000      0.000000000<br>Nb       0.000000000      0.000000000     -1.000000000<br>
Nb       1.000000000      0.000000000      0.000000000<br>Cu       0.500000000      0.000000000      0.000000000<br>Cu       0.000000000      0.000000000     -0.500000000<br>Cu      -0.500000000     
 0.000000000      0.000000000<br>Cu       0.000000000     -0.500000000      0.000000000<br>Cu       0.000000000      0.500000000      0.000000000<br>Cu       0.000000000      0.000000000      0.500000000<br>S        0.242599953      0.242599953      0.242599953<br>
S        0.242599953     -0.242599953     -0.242599953<br>S       -0.242599953      0.242599953     -0.242599953<br>S       -0.242599953    
 -0.242599953      0.242599953<br>S       -0.757400047      0.242599953      0.242599953<br>S        0.242599953      0.242599953     -0.757400047<br>S       -0.757400047     -0.242599953     -0.242599953<br>S        0.757400047      0.242599953     -0.242599953<br>
S       -0.242599953     -0.242599953     -0.757400047<br>S        0.757400047     -0.242599953      0.242599953<br>K_POINTS gamma<br><br><br></td></tr></tbody></table><br>_______________________________________________<br>

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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Dr. Axel Kohlmeyer   <br><a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>  <a href="http://goo.gl/1wk0" target="_blank">http://goo.gl/1wk0</a><br>
<br>College of Science and Technology<br>Temple University, Philadelphia PA, USA.<br>