[Pw_forum] CPO-27-Zn scf not converge

[Paolo Giannozzi]

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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