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:


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.

PhD Candidate

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