Hello everyone,
I noticed that CP2K simulations with OUTER_SCF loop don't get the
correct RMS gradient when OT is disabled.
Instead of using the gradient from the inner loop, the gradient is set
to zero which stops the SCF directly after the first step of the outer
loop,
although the SCF procedure is not really converged.
The problem can be reproduced by using one of the input files in
/tests/QS/regtest-ot/ as He2_none_full_inverse.inp by disabling OT
and using the precompiled CP2K vesion 2.6.
A workaround is to perform the calculation without OUTER_SCF and
increase MAX_SCF, but I guess an error message for this particular
combination of keywords might be nice.
Best,
Christoph
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