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
Thank you for your time and I am waiting for a quick responce.
Wien mailing list
SEARCH the MAILING-LIST at: