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
Use instgen -ask and compare what you get in the different cases.
Am 05.11.2016 um 16:00 schrieb Abderrahmane Reggad:
Dear Wien2k Users
I want to know if there is a difference between the case.inst files for
the non spin-polarized and spin-polarized cases.
We take the example of Ni:
Ni
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
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