Dear VASP users,
I would like to calculate the mean square displacement (MSD) of atoms using the results of molecular dynamics. How to take this into account in my INCAR file and how to get the cartesian coordinates of atoms using the vasprun.xml file? The XDATCAR file gives me only the conventional coordinates, what is not enough to calculated the correct value of MSD. Thanks in advance for yours replies.
Best,
bandri
How to get the cartesian coordinates of atoms using vasprun.xml file?
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bandri
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How to get the cartesian coordinates of atoms using vasprun.xml file?
Last edited by bandri on Fri Aug 22, 2014 3:28 pm, edited 1 time in total.
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support_vasp
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Re: How to get the cartesian coordinates of atoms using vasprun.xml file?
Hi,
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