[QE-users] confusion regarding the reaction activation and adsorption in reaction surface

2022-09-17 Thread naval singh via users
hello all,i am trying to simulate a reaction in which reduction co2 occurs but when i try to adsorb the molecule on surface it doesnt gets adsorbed but when i checked its bond angle it was not linear but bent , in some of the papers i found that the images show was not adsorbed to surface but ra

Re: [QE-users] phonon bands shift

2022-09-17 Thread Nicola Marzari via users
It could well be correct - lo-to splitting in low symmetry systems leads to different limits at gamma depending on direction. Nicola Sent from a tiny keyboard... Contact info: http://theossrv1.epfl.ch/Main/Contact > On 17 Sep 2022, at 15:18, Aleksandra Oranskaia > wrote: > >  > Dear users a