You CAN DO AND probably SHOULD ALWAYS DO a simultaneously optimization
of external (lattice parameters) and internal (atomic positions) degrees
of freedom with wien2k.
Just use MSR1a in the run_lapw step in volume optimization or
replace run_lapw by min_lapw in any script.
The error could
Yes, you have to use supercells.
In fact, you even have to use pretty large supercells, since you want to
simulate lowx and even for large x one should always use LARGE
supercells and put in some DISORDER.
If one wants to simulate a 50:50 ALLOY, one cannot use just a 2-atom
cell AB
Dear WIEN2k users,
I would like to print an occupation matrix in the |j, m_j basis (instead
of |l, m_l for each spin)
in an LDA+U+SOC calculation.
Could you give me comments?
With best regards
- Kyohn
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Dear Prof. Blaha,
Thank you for your reply. It will be helpful to us. I have
another question.
As you have told sometimes the error could be very large (giving you
meaningless results)
Does it mean that we may run into a local minima instead of global
minima...if the error is
It means that the calculated value for the lattice parameters is (more
or less) wrong.
As you have told sometimes the error could be very large (giving you
meaningless results)
Does it mean that we may run into a local minima instead of global
minima...if the error is large?
looking forward
Dear Prof. Blaha,
Thank you for your response. It clarifies our doubts.
with regards,
On Mon, Sep 23, 2013 at 3:10 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
It means that the calculated value for the lattice parameters is (more or
less) wrong.
As you have
You need to run the program qtl
Check the UG for details.
On 09/23/2013 09:27 AM, Kyohn Ahn wrote:
Dear WIEN2k users,
I would like to print an occupation matrix in the |j, m_j
basis (instead of |l, m_l for each spin)
in an LDA+U+SOC calculation.
Could you give me comments?
With best
Dear Prof. Blaha,
Thank you very much for the response!
It is very helpful for me. : )
Best regards,
- Kyohn
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