<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><br>Hello users, I am trying to use the Xcrysden, but I am not getting success. I
did a SCF calculation and can see the ouput well . However, the output
of post-processing calculation is with problem. Appears disconnected
atoms. Below, it is the input that you use to pp.<br><br>&inputpp<br> prefix = 'sad1'<br> outdir = '/home/sgi/proj/proj394/asa/trabalhos/moleculas/sad1/Cu_F-ON/scf-mp/'<br> filplot = 'sad1_polarization'<br> plot_num= 6<br> /<br> &plot<br> nfile = 1<br> iflag = 3<br> output_format = 6<br> fileout = 'sad1.polarization.xsf'<br> /<br><br>I think so may be a problem in pp, since the SCF calculation is correct.<br><br> Regards, Alvaro<br><br></td></tr></table><br>
<hr size=1>Veja quais são os assuntos do momento no Yahoo! + Buscados: <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/">Top 10</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/celebridades/">Celebridades</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/m%C3%BAsica/">Música</a> - <a href="http://br.rd.yahoo.com/mail/taglines/mail/*http://br.maisbuscados.yahoo.com/esportes/">Esportes</a>