[Wien] makesupercell.m

[Peter Blaha]

I can confirm the problem (due to newer versions of actave).

It should be fixed in the next WIEN2k release (coming soon).

Am 20.05.2010 22:56, schrieb sjalali at phys.ui.ac.ir:
> Would the following line in makesupercell.m:
> poso(:)=s.pos(i,:)+[i1 i2 i3]
> be changed to:
> poso(i,:)=s.pos(i,:)+[i1 i2 i3]?
>
> for example the s.pos(1,:) of the loaded GaN is a vector like:
> octave:2> s.pos(1,:)
> ans =
>
> 0.333333330000000 0.666666660000000 0.500000000000000
>
> and similarly the [i1 i2 i3] is a vector.
>
> so the left hand side, poso, should be also a vector.
>
> For a=[1 0 0; 1 1 0; 0 0 2] we have:
> octave:5> a=[1 0 0; 1 1 0; 0 0 2]
> a =
>
> 1 0 0
> 1 1 0
> 0 0 2
>
> re
> but the makesupercell.m results in the following mismatch:
>
> octave:6> sout=makesupercell (s,a)
> error: A(I) = X: X must have the same size as I
>
> Although by changing the poso(:) to poso(i,:) the error disappears, the
> problem is not completely fixed. The other parts of the makesupercell.m
> and copyatom2.m should be also changed. But, I am sure Robert Laskowski
> can give us better solutions.
>
> Any comments are welcome.
>
> Your,
> S. Jalali.
>
>
>
>
>
>
>
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-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria