Dear Prof. Peter Blaha,
Thank you very much for your reply and clarification. I will rerun
the calculation again without using any constraints. Thanks once again.
with best regards,
On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha
wrote:
>
>I was running force minimization of a 56
> I was running force minimization of a 56 atomic cell ( an oxide
> material) by constraining the coordinates of elements other than oxygen as
> that is the only variable
> parameter (other coordinates are fixed obeying space group symmetry) in
> wien2k 11.1
>
> I was using NEW1 minimizat
Dear Prof. Laurence Marks,
I have constrained some fixed positions for keeping them intact due
to the following reason:
(i) I am doing a calculation which is a primitive supercell generated from
the original unit cell having a particular space group.
(ii) Similar type of calculation on a d
Dear wien2k users,
I was running force minimization of a 56 atomic cell ( an oxide
material) by constraining the coordinates of elements other than oxygen as
that is the only variable parameter (other coordinates are fixed obeying
space group symmetry) in wien2k 11.1
I was using NEW1 minimiz
You have misunderstood the UG. Wien2k knows about fixed positions due
to symmetry and so long as you have entered your positions with
precision, e.g. 0. not 0. you should not impose
additional constraints yourself. In addition there is no reason to use
NEW1 if you do have constraint
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