Dear Paolo:<br><br>yes, I saw that. I don't know what happened, since I have had a look at that structure with RASMOL and it was ok. It's likely I made some stupid mistake when I put it inside the PW input file.<br><br>Anyway, I apologyze for any inconvenience.<br><br>Regards,<br><br>Roberto<br><br><b><i>Paolo Giannozzi <giannozz@nest.sns.it></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> On Sep 13, 2007, at 4:12 , Roberto G. A. Veiga wrote:<br><br>> ibrav = 8,<br>> A = 4.32 ,<br>> B = 13.00 ,<br>> C = 16.0<br><br>simple orthorhombic cell, x side = 4.32A, y side = 13A, z side =16A<br>(Amgstrom, NOT Bohr radii)<br><br>> C 0.0000000 0.0000000 3.1756544<br>> ....<br>> C 4.3200000 0.0000000 3.1756544<br><br>> from setup :
error # 1<br>> Wrong atomic coordinates<br><br>of course: there are (at least) two overlapping atoms<br><br>P.<br>---<br>Paolo Giannozzi, Democritos and University of Udine, Italy<br><br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote><br><p> 
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