[Wien] Structural optimization, volume optimization

[Lyudmila Dobysheva]

02.05.2018 11:20, Fecher, Gerhard wrote:
> To optimize the structure you need
> - optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set out of them depending on the space group)
> - optimization of the atomic positions (if the sites have free parameters)

I'd like to add here that, when a site does not have free parameters, it 
can be a maximum in energy, not a minimum; and if to be very meticulous 
one should check this also.

-- 
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)