[Pw_forum] CPO-27-Zn scf not converge

[Lorenzo Donà]

Thanks Paolo……..
> Il giorno 06 giu 2016, alle ore 13:21, Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
> 
> Before claiming that you "solved", you should at least verify atomic
> distances, for instance with code "dist.x". They don't look very nice,
> do they?
> 
> Distances between atoms, up to dmax=  3.00 A   (* = with lattice translation)
>  #1  #2   bond       d
>  19  25   C-H     1.78773 A
> ...
>   1  37   C-O     2.09144 A *
> ...
>   1  43   C-O     2.26749 A
> ...
>  10  13   C-C     2.36078 A *
> ...
> Mine look better:
>  19  25   C-H     1.08102 A
>   4  40   C-O     1.26097 A *
>  15  21   C-C     1.39846 A
>  32  50  Zn-O     2.04543 A
> Attached my attempt, based on the (hexagonal) lattice parameters you
> send some time ago:
>  26.22563    26.22563     6.95529    90.00000    90.00000   120.00000
> 
> And once again and to everybody listening: diagonalization='cg' is
> much slower than diagonalization='david' and shouldn't be used unless
> there is a good reason to
> 
> Paolo
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