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How to calculate the single point energy?

Posted: Tue Jan 09, 2007 12:31 pm
by lanjh
hi, everyone~
I have a question about vasp. I want to calculate the single energy at each distance between the adsorption species and the slab, can anyone tell me how to do that?

How to calculate the single point energy?

Posted: Wed Jan 10, 2007 4:09 pm
by admin
you can do this either
1) on the job-script level (i.e. preparing different POSCARs and running vasp in a do-loop with IBRION=-1;NSW=0, saving the totla energies of each step)
or
2) in a 'constant velocity' MD run setting
IBRION=0; SMASS=-2; POTIM=1
and assigning all velocities but the approaching adsorbate's one to 0.0 0.0 0.0 in POSCAR
please have a look into the online handbook, chapter Examples: Dimers for that setup.

How to calculate the single point energy?

Posted: Mon Jan 15, 2007 7:11 am
by lanjh
thank you for your reply. But I still have a problem. How to set the key If I want to optimize the system during each distance?

How to calculate the single point energy?

Posted: Mon Jan 15, 2007 11:13 am
by tjf
Look up selective dynamics in the manual. You'll need to fix (say) z coordinates of an adsorbate atom and a couple of surface atoms.