[QE-users] [SUSPECT ATTACHMENT REMOVED] calculation='relax'

[alberto santonocito]

Dear qe's users,
 I'm having convergence issues in a relax calculation of a unit cell
containing 4 iron pentacarbonyl molecules (C2/c, Z=4).
I set electron_maxstep = 1000 and I believe that if the system is not
pathological it should converge after no more than 100 iterations.
During the first step, the coordinates of the first optimized geometry and
its energy are calculated in less than 100 iterations.
However in the next step the system did not converge after more than 100
scf iterations.
I believe there are problems with my input.
 Could someone give me some suggestions?
I attach the output and the script which generate the input.
Thanks
Alberto
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