Be sure to enter not just 0.333 but 1/3 (or the full precision 0.333333333) ,... for the coordinates.
Igor Djerdj schrieb: > > > Dear all, > I want to calculate the electronic structure of Nd(OH)3 and already > experienced problems in generating the structure file. I used struct gen > in w2web interface, giving the structural data in appropriate boxes. > However, when I click set authomatic rmt radii, the response of the > programme for Nd atom is 0.00. The structural data are as follows: > s.g. 176, a= 6.418 A, c=3.743 A, gamma=120 deg, Z=2 > > Nd (0.333 0.667 0.25) at 2c > O (0.3923 0.3108 0.25) at 6h. > > Moreover, the multiplicity generated by the programme for Nd site equals > to 6 instead of 2. > Any help is appreciated. > Regards, > Igor > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------