Freezing atomic positions

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Agalya
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Freezing atomic positions

#1 Post by Agalya » Tue May 27, 2008 11:54 pm

Hello,

Can anyone tell me how to freeze atomic positions in VASP during optimization?

Thanks
Last edited by Agalya on Tue May 27, 2008 11:54 pm, edited 1 time in total.
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forsdan
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Freezing atomic positions

#2 Post by forsdan » Wed May 28, 2008 9:48 am

You can use "Selective dynamics" to lock the fractional coordinates for specific ions. Have a look at the manual for the POSCAR:

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

Best regards,
/Dan Fors

<span class='smallblacktext'>[ Edited Wed May 28 2008, 11:54AM ]</span>
Last edited by forsdan on Wed May 28, 2008 9:48 am, edited 1 time in total.
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