<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 06/mar/2013, alle ore 09.50, Krishna chaitanya ha scritto:</div><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><div dir="ltr">Dear users....<div><br></div><div style="">I am trying to get optimized geometry of (201) plane of Bi2O3 with three layers. When I cleaved the tetragonal geometry of Bi2O3 crystal through (201) plane, Material Studio software is showing it as triclinic geometry with lattice constants a=13.8295, b=15.4760, c=34.1069 (of which 20angstroms is vacuum), alpha=beta=gamma=90 degrees. But according to crystallographic systems, these constants should belong to orthorhombic rather than triclinic. </div></div></blockquote><div><br></div><div>A triclinic cell with all angles equal to 90° will result in an orthorhombic cell.</div><div>You can describe it with ibrav=8, celldm(1)=a, celldm(2)=b/a, celldm(3)=c/a.</div><div><br></div><blockquote type="cite"><div dir="ltr"><div style="">Then how Material studio is showing it as triclinic?</div></div></blockquote><br></div><div>You should pose this question in the appropriate forum. Maybe it's just a matter of thresholds and numerical accuracy in the cleavage procedure.</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><br><div>
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