[Wien] Lattice parameters in the SCF cycle

[Indika udaya]

Dear dr . Transfer 

Also, if I need to do optimize with Hubbard u, should I execute

 runsp_lapw -p   - orb -dm -cc 0.001 - ec 0.0001


Sorry for many questions. But I culdnt find the correct answer anywhere.

Thank you

Indika

--------------------------------------------
On Wed, 9/6/17,  <tran at theochem.tuwien.ac.at> wrote:

 Subject: Re: [Wien] Lattice parameters in the SCF cycle
 To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
 Received: Wednesday, September 6, 2017, 3:18 PM
 
 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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