[Wien] optimisation 4 D

[Tomas Kana]

Dear Adil, 

In addition to the procedure Gavin has suggested you can use the 

three scripts of the package OrthoOpt  available at the Wien2k web page: 

http://www.wien2k.at/reg_user/unsupported/OrthoOpt/ 

You copy all three scripts to your local directory and running 

source volumeOrtho  

or just 

./volumeOrtho 

It will employ the scripts cellShapeOrtho and compute.job 

stored in your case directory. 

In this way,  you can get the 3D minimum for lattice parameters a,b,c. 

Before doing so, you should make multiple copies your case directory

 and change the angle gamma in each of them. 

Then,  you can run volume Ortho 

for different values of the gamma angle and make a plot and determine 

a minimum. 

HTH 

Tomas  




---------- Původní zpráva ----------
Od: Gavin Abo <gsabo at crimson.ua.edu>
Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Datum: 10. 5. 2016 3:16:06
Předmět: Re: [Wien] optimisation 4 D

"

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
(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/msg10777.html)
, http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10509.
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 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 physic-Beni Mellal  
                                      

                           Tel: +212 673 445 992
                                      

                     ---------------------------------
                                      








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