surface scattering

Message

phtobias · #1 Post by **phtobias** » Fri Mar 17, 2006 1:36 pm

Can VASP simulate the collision (sacttering) of a cold atom or molecular on the surface?

Thanks.

yi-ren

#2 Post by **admin** » Mon Mar 20, 2006 2:22 pm

try to do it by a MD run (at sufficiently low T). Choose appropritae
initial velocities for the scattered atom / molecule (to be set in POSCAR)

phtobias · #3 Post by **phtobias** » Tue Mar 21, 2006 12:39 pm

Many thanks for the help. It works.

in case someone might be intereted in trying it out, below are the test input files.

http://140.113.224.195/~yrt/vasp/TiO2/H20/md/POSCAR

Have fun!

I am new to vasp. Any coments are very welcomed.

yi-ren

P.S. please replace POSCAR with INCAR, or POTCAR, or KPOINTS (I will upate the OUTCAR/vasprun.xml on the website later).

<span class='smallblacktext'>[ Edited Mon Apr 03 2006, 10:41AM ]</span>

phtobias · #4 Post by **phtobias** » Tue Mar 21, 2006 12:59 pm

Can anyone give me a hint for what is the 'predictor-corrector coordinates' in the CONTCAR. Thanks for the help.

yi-ren

#5 Post by **admin** » Thu Mar 23, 2006 2:47 pm

what do you mean by 'predictor-corrector coordinates in the CONTCAR'.?

phtobias · #6 Post by **phtobias** » Sat Mar 25, 2006 3:49 pm

Sorry for not being specific. It is described in the link below, which I have no clue what it is,

http://cms.mpi.univie.ac.at/vasp/vasp/node63.html

It says:
-------------------------------------------
optionally predictor-corrector coordinates
given on file CONTCAR of MD-run
-------------------------------------------

Thanks for the continuous help.

yi-ren