[Pw_forum] error

[Giovanni Cantele]

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
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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