[Pw_forum] TiO2 001 Slab Convergence

[Paolo Giannozzi]

On Mon, Apr 24, 2017 at 12:34 PM, Aleksandra Oranskaia
<aleksandra.oranskaia at kaust.edu.sa> wrote:

> In your input I am confused with the combination of “relax” calculation and:
> &CELL
> cell_dynamics = 'bfgs',
> press=0.1d0,
> I do not know which calculation is eventually being done “relax” or “vc-relax”?

calculation="relax" wins. In the output, there should be a message
"namelist &cell ignored"

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222