The only difference is that with -min the run** code will switch from MSR1
to MSR1a, minimize, then switch back to MSR1 when the forces are small and
fully converge the density. Depending on what (old ?) version of run** you
are using it may not do this switching for you.
The later run** also has
Dear Prof. Laurence Marks
Thank you very much for your answer
*For the case of my calculations, I want to optimize the internal
parameters of an atom of a **chalcopyrite**, **usually I used MSR1a without
-min (old WIEN2k versions) :*
*runsp -fc 1*
*save xxx*
*i change MSR1 to MSR1a *
*runsp -fc
There is in my opinion no "right" method. The question is what are you
trying to do?
Case 1: A structure with fixed positions or a problem where you "don't
care" about minor forces, e.g. calculating a simple bulk structure. Then
just "runsp -cc 0.0001 -ec 0.0001" is fine. (I prefer to use -cc as
Dear Wien2k user;
According to user guide, after a SCF cycle with runsp -fc 1 we continue
with run runsp -min
I want to know which of these two methods is the correct one:
1)
runsp -fc 1
runsp -min
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
or
2)
runsp -fc 1
runsp -min -fc 0.5 -ec 0.0001 -cc 0.001
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