frequency calculations?
Posted: Sat Oct 23, 2010 8:58 pm
I need help for calculations of frequency. Can anyone tell me please how to proceed for? I want to calculation for CO molecule on MoS2 surface.
???Please be more specific.
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frequency calculations?
Posted: Sun Oct 24, 2010 6:34 pm
Frequency of what ???
Please be more specific.
???Please be more specific.
frequency calculations?
Posted: Mon Oct 25, 2010 11:12 am
The short version to get you started:
1. Relax your geometry
2. Perform the frequency calculations either by finite-differences (IBRION = 5 or 6) or by density-functional perturbation theory (IBRION = 7 or
depending on which vasp-version you have available. Please, see the manual
http://cms.mpi.univie.ac.at/vasp/vasp/I ... ION_6.html
http://cms.mpi.univie.ac.at/vasp/vasp/I ... ION_8.html
For extended discussion of accurate of forces, size of displacement, selective dynamics, etc. please see previous threads in the forum.
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Mon Oct 25 2010, 01:14PM ]</span>
1. Relax your geometry
2. Perform the frequency calculations either by finite-differences (IBRION = 5 or 6) or by density-functional perturbation theory (IBRION = 7 or
depending on which vasp-version you have available. Please, see the manualhttp://cms.mpi.univie.ac.at/vasp/vasp/I ... ION_6.html
http://cms.mpi.univie.ac.at/vasp/vasp/I ... ION_8.html
For extended discussion of accurate of forces, size of displacement, selective dynamics, etc. please see previous threads in the forum.
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Mon Oct 25 2010, 01:14PM ]</span>