Dear Dr. Tran
Thank you very much for your prompt reply.
I already have followed that tutorial. I was continuing my case according to
the exercise 9 in it.
So if I got you correctly, I think I need to do optimization for each case (
without/with U or SO) and use the optimized lattice parameters as inputs for
each of the calculation. Please confirm me.
Thank you again and I appreciate your advice a lot.
Indika
On Wednesday, September 6, 2017 3:18 PM, "t...@theochem.tuwien.ac.at"
<t...@theochem.tuwien.ac.at> wrote:
Hi,
When you execute run(sp)_lapw, the lattice parameters don't change.
To optimize the lattice parameters you need first to execute "x optimize",
which generates a series of struct files. Then execute optimize.job which
will run SCF for each of one the struct files.
Look at the 2nd exercise here:
http://susi.theochem.tuwien.ac.at/onlineworkshop/Exercises-all.pdf
FT
On Wed, 6 Sep 2017, Indika udaya wrote:
> Dear WiEn2k experts
>
> I recently started WIEn2k. I have a basic question on optimization of the
> structure which I am confused on.
>
> I need to get the lattice parameters with and without adding Hubbard U and
> spin orbital coupling to my structure. For that I started with the
> experimental
> values and performed the SCF cycle. It converged with cc 0.0001 and ec
> 0.00001. But I noticed the initial lattice parameters I started remains the
> same until
> the last iteration of the scf cycle ( at the 53rd iteration).
>
> Then I added hubbard U (5eV) to the calculation and finished the scf with
> same convergence criteria. Next finished scf with U+SO.
> But in all the cycles lattice parameter did not change.
>
> I am not sure whether this observation is correct with WIEN2k *( or i am
> missing something during the calculation??)
>
> If so, how do I check the changes of lattice parameters with Hubbard-U and
> SO?? Do I need to do volume optimization for each of the steps (namely for
> scf, SCF+U
> and for SCF+U+SO seperately) and use the lattice parameters at minimum energy
> position ?
>
> Thank you for your time and I am waiting for a quick responce.
>
> Indika
> PhD Candidate
>
>
>
>
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