Dear all,
In the input pw to the default value of etot_conv_thr is 1.0D-4 a.u, and for
forc_conv_thr is 1.0D-3 a.u
etot_conv_thr
REAL
Default:
1.0D-4
convergence threshold on total energy (a.u) for ionic
minimization: the convergence criterion is satisfied
when the total energy changes less than "etot_conv_thr"
between two consecutive scf steps. Note that "etot_conv_thr"
is extensive, like the total energy.
See also "forc_conv_thr" - both criteria must be satisfied
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forc_conv_thr
REAL
Default:
1.0D-3
convergence threshold on forces (a.u) for ionic minimization:
the convergence criterion is satisfied when all components of
all forces are smaller than "forc_conv_thr".
See also "etot_conv_thr" - both criteria must be satisfied
a.u for the forc_conv_thr means Ry/bohr**3 and for etot_conv_thr is Ry??
in other words, is this mean that geometry optimization was performed until the
remaining forces became
smaller than 1.0D-3 Ry/Bohr**3, and the total energy during the structural
optimization iterative process was
converged to less than 1.0D-4 Ry??
i want just to check is this true or not.
cheers
taoufik
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