Xps 2.py

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Revision as of 10:11, 9 January 2019 by QiangLi (talk | contribs) (New page: Image:Xps 2.tgz Personally, I suggest to use this one to prepare the POSCAR in XPS calculations. In this script, I move the atom at the beginning of the element list. For example: ...)
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File:Xps 2.tgz

Personally, I suggest to use this one to prepare the POSCAR in XPS calculations.

In this script, I move the atom at the beginning of the element list.

For example:

This version

Ni C O 36 1 2

to

Ni Ni C O 1 35 1 2


Previous Version

Ni C O Ni 35 1 2 1

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