[CP2K-user] [CP2K:17186] AIMD - average adsorption energies

[Alexandra Dávila]

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
 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
Probably I am using non adequate parameters in the SCF? See input_mear.inp

Many thanks in advance,
Alexandra

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