Increase the k-mesh (for the final low-symmetry struct file) to a very
good one AND TEST the convergence. of your results.
I can generate the P1 structure for the system, but how to get the
low-symmetry structure which is valid for all direction (001, 100, 010,
etc).
Is there any specific way of
Dear Peter and Xavier,
Thank you for the reply and detail suggestion for spin orbit coupling
method for two different methodology (Energy and force).
Can you please clarify my doubt in following points:
>>Increase the k-mesh (for the final low-symmetry struct file) to a very
good one AND TEST
Dear R. Chouhan
Just to complete the very nice answer of Peter. I have used the force
theorem as explained by Peter using GGA+U to estimate MCA and in the
cases I have considered it works amazingly nicely.
As Peter said, I was using P1 symmetry and checking carefully the
convergency before
There are a lot of problems in your calculations:
Usually the energy difference between 2 such calculations is extremely
small and one must be very careful to get meaningful numbers.
When you do initso for a spinpolarized system, the symmetry can be
reduced. In such cases you MUST take the
Dear Dr. P. Blaha,
I am trying to calculate the magnetic anisotropy energy (MAE) for the
magnetic system Nd-metal. For this I tried couple of methods (energy
theorem and force theorem) to calculate MAE.
Energy theorem:
step-1: Performed GGA+U ; Step-2: executed initso_lapw for different
5 matches
Mail list logo
