Dear Paolo: 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. Anyway, I apologyze for any inconvenience. Regards, Roberto Paolo Giannozzi <giannozz@nest.sns.it> 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: >                        ibrav = 8, >                            A = 4.32 , >                            B = 13.00 , >                            C = 16.0 simple orthorhombic cell, x side = 4.32A, y side = 13A, z side =16A (Amgstrom, NOT Bohr radii) >     C     0.0000000     0.0000000     3.1756544 >     .... >     C     4.3200000     0.0000000     3.1756544 >      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> 

      <hr size=1>Luggage? GPS? Comic books? <br>

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