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Dear Musari Abolore <br>
it is hard to explain you something about an input that you don't
post....<br>
where did you get that input from ? did you wrote it ? <br>
<br>
there are two input "cards" in pw.x<br>
ATOMIC_SPECIES where you specify your ntyp species, and <br>
ATOMIC_POSITIONS where you specify the nat atoms .<br>
what is the value of ntyp in your case ?<br>
have you more that an Oxygen type ? is your system magnetic ?<br>
the labels in the ATOMIC_POSITIONS list correspond to the
ATOMIC_SPECIES above...<br>
how many Oxygen lines do you have in ATOMIC_POSITIONS ?<br>
<br>
stefano<br>
<br>
On 03/03/2011 11:06 PM, Abolore Musari wrote:
<blockquote
cite="mid:AANLkTikDA4pihjamUHW9uySGdWD=jQvn2i-0OZVbz7L6@mail.gmail.com"
type="cite">
<pre wrap="">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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