[CPMD-list] Continued saga of trying to get MPICH to work

[Ari.P.Seitsonen at iki.fi]

Dear Mark,

> I have managed to get mpirun cpmd to work successfully with a small
> test case. However, despite TESR=8, the output file states that a
> supercell of 17*17*17 unit cells was used. Why is this?

That's eight translations in the negative side, eight in the positive
side plus the zero translation, i.e. 8+8+1 = 17
(e.g.  R_1 = A_1 * i1, i1 = -8..+8, A_1 = the first basis vector, R_1
= the translation, i1 = an index).

    Greetings,

       apsi

PS Please remember to keep TESR so large only with very small unit cells

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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