[Pw_forum] can't minimize electrons by cp.x in some case

[Paolo Giannozzi]

On Jul 18, 2007, at 5:09 , Liping YU wrote:

> By using cp.x (Version 3.2.2), I successfully run the electronic
> minimization for alpha-Al2O3 in the orthorhombic supercell with 0001
> along z. However, for the same system, but with all atoms' original
> x-coordinates changed into z-coordinates [ correspondingly, y->x, z- 
> >y,
> and celldm(1)->celldm(3), celldm(2)->cellcm(1) and celldm(3)->celldm 
> (2)
> ], I obtained exploded results in the same calculation of electronic
> minimization.

does this happen only with 'cg', or also in other cases?

P.
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Paolo Giannozzi, Democritos and University of Udine, Italy