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 of freedom (2-//4//lattice
parameters), you can use the corresponding option and for analysis of
the data the script parabolfit_lapw together with the program eosfit6./
The procedure is described in the same usersguide section.
However, keep in mind that just because the program can do it doesn't
necessarily mean that your computer can handle the calculations. The
number of calculations needed increases for each additional dimension [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10777.html
,
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10509.html
]. So the computer hardware might need to increase accordingly from a
single desktop to a large cluster as the optimization goes from 1D to
4D, respectively.
On 5/9/2016 12:16 PM, ADIL ES-SMAIRI wrote:
Dear,Dr Blaha. I have a question concerning the 4D optimization in
wien2k it isrun under WIEN2k 2014 if yes what is the procedure.
Cordially
--
--------------------------------------------------------------------
Adil ES-SMAIRI
PhD Student at university of Sultan Moulay Slimane
Departement of physic-Beni Mellal
Tel: +212 673 445 992
---------------------------------
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