> Dear Siesta users > > I have tried to done some calculations on ZnO > nanwires with more than 100 atoms using orderN > procedure but the work stops and reports this > following message: segmentataion fault. > the .out file is joined. > Is there any one who have meet the same bugg and > solved it? > Thanks before
Your calculation went astray long before the segmentation fault occured. It is known that the OrderN regime is quite fragile. Among other things, you need a large enough band gap and (I think) an initial value of the chemical potential. Do you absolutely need to run your calculation as OrderN ? Did you try to run it in diagonalization regime? Did you try to calculate bulk ZnO and get reasonable results? Best regards Andrei Postnikov
