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surface scattering
Posted: Fri Mar 17, 2006 1:36 pm
by phtobias
Can VASP simulate the collision (sacttering) of a cold atom or molecular on the surface?
Thanks.
yi-ren
surface scattering
Posted: Mon Mar 20, 2006 2:22 pm
by admin
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)
surface scattering
Posted: Tue Mar 21, 2006 12:39 pm
by phtobias
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>
surface scattering
Posted: Tue Mar 21, 2006 12:59 pm
by phtobias
Can anyone give me a hint for what is the 'predictor-corrector coordinates' in the CONTCAR. Thanks for the help.
yi-ren
surface scattering
Posted: Thu Mar 23, 2006 2:47 pm
by admin
what do you mean by 'predictor-corrector coordinates in the CONTCAR'.?
surface scattering
Posted: Sat Mar 25, 2006 3:49 pm
by phtobias
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