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 ).
According to the reply of Prof Tran ( check this link
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-March/024447.html ) ,
we can modify the c parameter until we get the experimental value of gap.
I used the default parameters and it gives wrong value .
This value of gap I
Thanks for your suggestion. Yes, I am using 22.214.171.124 version of ifort.
Debugging such a
big file with 'od' seems to be difficult but I will try with a smaller system
and see if I get the
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
Dear Wien2k users: I have Ce-based full-Heusler compound, I predicted FM and
non-Half-mettalic characters, using GGA and GGA+U.But I saw ;since Ce element
has d and f orbitals, it's necessary to do SOC calculations. for its
optimization: I do:1- Initialization (spin-polarized)2- I modified
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