How strong was the field ?
If you have a magnetic material saturated (say Fe at about 2.2. mu_B, I guess
that's what you have already without magnetic field),
what changes do you expect when you apply a magnetic field on top of the
saturation ?
Application of a magnetic field in the
Dear Wien2k users,
I would like to ask you to share your opinion about relevance of mBJ
potential used in study of semiconductor/metal heterostructures. The
question would be -- How should be fixed value of the c parameter?
In case of a supercell (.../SC/M/...) approach (no vacuum) should one
Hi,
Most likely the semiconductor and metal will require different
values of c. Furthermore, mBJ is maybe not the best choice for metals,
and for Fe, Co, Ni a value of c smaller than 1 is more appropriate for the
magnetic moment [Koller et al., PRB 83, 195134 (2011)].
It's not easy to say in
Dear Wien2k community,
I would like some general hints for a system with a difficult charge
convergence.
In my case, I got the energy convergence (-ec 0.0001), but not the
charge one (-cc 0.0001).
Would it be acceptable to increase the charge convergence criterion to
-cc 0.0005 ? I am
Hi,
It depends on your needs. Just use the command grep to see
if the quantity you are interested in particular (e.g., magnetic moment
or band gap) seems to have reached a degree of convergence
which satisfies you.
F. Tran
On Tue, 2 Sep 2014, Luis Ogando wrote:
Dear Wien2k community,
I
Dear Professor Tran,
Thank you for your response.
Actually, I am doing structure optimization, so energy is the most
important parameter (and forces due to free parameters). Perhaps, I am
being too strict when asking for charge convergence during structure
optimization. What is your opinion
What is important for geometry optimization is to require also force
convergence (-fc) with a value like 0.5 or 1 (see user's guide).
On Tue, 2 Sep 2014, Luis Ogando wrote:
Dear Professor Tran,
Thank you for your response.
Actually, I am doing structure optimization, so energy is the
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