Hello,
I try to do a Geometry optimisation and the code stopped after 30 lattice optimisation without converging.
I will like to know what is the variable ( like "maxscl" set to 200 by default ) that have to be change in order to increase this limited number of 30 optimisation.
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Hello,
I try to do a Geometry optimisation and the code stopped after 30 lattice optimisation without converging.
I will like to know what is the variable ( like "maxscl" set to 200 by default ) that have to be change in order to increase this limited number of 30 optimisation.
the magic flag is
maxlatvstp
which is by default 30.
ok thank.
I just Check it and i see that such a variable exist in readinput.f90 file but is not listed in the elk manual.