[CP2K-user] [CP2K:17187] Re: AIMD - average adsorption energies

[Sam Broderick]

Hi Alexandra

Sorry, but I don't have a lot of insight other than to say OT is difficult 
with transition metals. I would interested in hearing what others have to 
say!

Kind Regards

Sam 

On Thursday, June 16, 2022 at 12:54:02 PM UTC+2 a.celi... at gmail.com wrote:

> Dear cp2k-users,
>
> I am new using cp2k-Quickstep. I have taken a look to some of the 
> tutorials/manual as well some papers, specially for the computational 
> set-up. But I am still struggling. 
>
> My system is water/Pt and water+adsorbates/Pt(111). Actually I am 
> interested in calculating adsorption energies.
> My question is:
> - As OT can't be used with ADDED_MOS, and therefore I cant use SMEARING. 
> 1) Then I must perform single point calculations for the (production) 
> trajectory adding SMEARING and changing OT to diagonalization? For the 
> 2CP-AIMD I used the file: *input_OT.inp.*
> 2) And I need to specify the velocities for each trajectory, right?
> Probably there is a better way, can anybody suggest me?
>
> - Furthermore, I tried to run a calculation without OT, so I can include 
> smearing. But after 4 steps it blew out!
> Energy file:
> i =        0, time =        0.000, E =     -1811.8012728390 
> <(801)%20272-8390>
>  i =        1, time =        0.500, E =     -1811.7983473725
>  i =        2, time =        1.000, E =     -1811.7922414771
>  i =        3, time =        1.500, E =     -1811.1059191390
>  i =        4, time =        2.000, E =     -1406.3165526111 
> <(316)%20552-6111>
> Probably I am using non adequate parameters in the SCF? See input_mear.inp
>
> Many thanks in advance,
> Alexandra
>

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