A 4D optimization is possible with WIEN2k 14.2 as you can see in section
"5.3 Structure optimization" of the usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it has:
/
//VARY A, B, C and Gamma (//4D//-case) (monoclinic lattice)//
//
//For optimization of more degrees
Dear,Dr Blaha. I have a question concerning the 4D optimization in wien2k it
is run under WIEN2k 2014 if yes what is the procedure.
Cordially
--
Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of
You can still try and change case.inst. The ionicity will come during scf.
But as I said before, in GGA most likely only ONE state will be reached
(independent of your start).
You must do GGA+U and you will get a certain state. Save it.
Then modify the density matrix (case.dmatup/dn) (a more
Additionally I would suggest having a look at an introduction into
phonons and phonontheory, which is eg available by A. Togo:
http://icms3.weebly.com/uploads/3/5/9/0/3590130/version2.pdf
In this slides both phonon theory and the workflow of phonopy (including
the creation of the supercells)
Sir,
Its true that we can not generate "ionic" electron density with
lstart/dstart. When I tried to modify .inst file according to the Co4+
ionic state, it showed error.
My query is that how can we generate spin state configuration for such
an ionic state, it spin states for Co and Co4+ are
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