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.


    On Wednesday, September 6, 2017 3:18 PM, "" 
<> wrote:


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.
> Indika
> PhD Candidate
Wien mailing list

Wien mailing list

Reply via email to