Dear Prof. Marks,
Dear Peter,
Thank you both for your comments. It took a little while for me to
digest them. Let me try and answer some of your points.
On 11/30/2015 04:40 PM, Laurence Marks wrote:
> In your case this "disturbed" 14.2 and it is adjusting the greed
> down to try and stabilize.
The problem of :FCHECK has two sides:
If it is big for a well converged calculation, it means that the RMTs
are not well chosen.
If it gets too big during MSR1a, it means that the minimization might
advance badly since the forces are too wrong, or it could also mean that
minimization moves
Yesand no.
In 14.2 Peter added a "Push" for the 1st iteration if :DIS is small, some
lines starting with
#check :dis of first cycle and rerun mixer with increased mixing
after the execution of mixer
This was added to avoid stagnation where it just takes a few small steps
and stops.
In your
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