Thank you Prof Laurence for your answer
As I said in my answer to Dr Pieper I have resolved the problem by using
another cell parameters and with other points.
This problem happens usually when doing volume optimization and I my
procedure to resolve the problem was to delete the points with
Did you check how many iterations were used? By default with MSR1 it is 40,
you probably needed nothing more than increasing this by using -i 80 (for
On Mon, Nov 14, 2016 at 3:38 PM, Abderrahmane Reggad
> Thank you Dr Pieper for the rich information.
Thank you Dr Pieper for the rich information.
Yes I have a antiferromagnetic material and for the convergence problem ;
the calculation jumps to the next point before reaching the energy criteria
(foe example with energy criteria of 0.0001 , it jumps when reaching energy
difference of 0.0008 ).
The 'difference between energy and force approaches' is just that: a
different approach to find the equilibrium positions in space for the
atoms and their electrons within the structural model given by the
The equilibrium is the energy minimum in the parameter space under
Thank you Dr Pieper for your interesting to my questions.
I have optimized the atomic positions before doing calculation.
Tha thing that I didn't understand is that the convergence is reached for
some points but not for others.
For the "optimization notes " , there is no mention on the
Look at the curve energy vs. volume and decide yourself wether its worth
the while to increase the number of iterations (assuming that's the
reason for the 'jump to the next point').
It also is a good idea to look for reasons why the convergence is slow
(problem in the struct file? Bad
Dear Wien Users
Sometimes , It happens that during volume optimization , the calculation
doesn't converge to the chosen energy criteria and jumps to the next point
. In this case, should we delete this point and choose another point or we
could accept this calculation.
For example , with energy
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