Re: [Wien] optimisation 4 D

2016-05-09 Thread Gavin Abo
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

[Wien] optimisation 4 D

2016-05-09 Thread ADIL ES-SMAIRI
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

Re: [Wien] spin configuration for charge state

2016-05-09 Thread Peter Blaha
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

Re: [Wien] Phonopy

2016-05-09 Thread Magdalena Bichler
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)

Re: [Wien] spin configuration for charge state

2016-05-09 Thread Komal Bapna
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