[Pw_forum] atomic positions

[Stefano de Gironcoli]

Dear Musari Abolore
   it is hard to explain you something about an input that you don't 
post....
   where did you get that input from ? did you wrote it ?

   there are two input "cards" in pw.x
    ATOMIC_SPECIES where you specify your ntyp species, and
    ATOMIC_POSITIONS where you specify the nat atoms .
   what is the value of ntyp in your case ?
   have you more that an Oxygen type ? is your system magnetic ?
   the labels in the ATOMIC_POSITIONS list correspond to the 
ATOMIC_SPECIES above...
   how many Oxygen lines do you have in ATOMIC_POSITIONS ?

stefano

  On 03/03/2011 11:06 PM, Abolore Musari wrote:
> Dear QE Users,
> Am presently working on a system which is CaTiSiO5, symmetrie is monoclinic
> some of my input read nat=8 and the atomic coordinates I saw  is for Ca, Si,
> Ti, and O1 O2 O3 which am assuming oxygen should be up to five (I mean we
> should still have for O4 and O5) instead of just three as reflected in the
> chemical formula. What can I do? Pls can any1 explain this to me.
> Thanks for ur usual anf favourable support.
>
> Musari Abolore A
> Ph.D student
> Department of Physics.
> University Of Agriculture, Abeokuta
> Nigeria
>
>
>
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