On 07 Oct 2014, at 10:36, amitharani <amitharani at nal.res.in> wrote:
> Hi > I am trying to run the calculation for interaction of benzotriazole molecule > with Al slab. On Xcrysden the structure looks fine, but I am getting the > error 1&3 overlap when I am running the calculation on parallel system. It > runs fine on my friends machine (serial). Any suggestions. > > best wishes > amitha > Dr.B.E.Amitha Rani > Principal Scientist > 9481025441 > 080-25086473<Bulk-Al_slabxz2x2benzo.in><Bulk-Al_slabyz2x2benzo.in><Bulk-Al_slabyz2x2benzon.out><Bulk-Al_slabxz2x2benzoNEW.out>_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Your structure does not look reasonable with xcrysden, because the Al-Al distance seems too large (11.6 A) and the vacuum space extremely large. However, even with no xcrysden help, it is enough to look at the Bulk-Al_slabxz2x2benzo.in file: atom 1: Al 0.0000000000 0.0000000000 0.0000000000 atom 3: Al 0.0000000000 8.2029711180 8.2029711180 first lattice vector: 0.000000000 2.025000000 2.025000000 converting in Angstrom (2.025*7.655*0.529177 = 8.202971?) the first lattice vector is 0.000000 8.202971 8.202971 Therefore, unless I've made a mistake, atom 3 = atom 1 + first lattice vector, that is, your parallel system does work (from output: "atoms # 1 and # 3 overlap!?), whereas the serial machine of your friend probably checked another input. Maybe, you should take great care of units (have a look to the documentation) and/or atom coordinates. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele
