Dear Winfred, I just have a look at the input you provided. Are you sure this is TiO2 rutile?
Please visualize the structure with a software like Xcrysden first. HTH, Changru On 7 Sep, 2011, at 14:22, Winfred Mulwa wrote: > Dear all > > I have tried doing a vc-relax on the attached TiO2 rutile supercell, > the calculations stop after a few minutes without giving any error. > What might be the problem? > <TiOsc.scf.in1>_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Changru Ma SISSA & Theory at Elettra group email: crma at sissa.it tel: +39 040 378 7870 http://www.sissa.it/~crma --- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110907/0f1b7804/attachment.htm