Xps.py

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Revision as of 10:30, 27 April 2018 by 10.0.7.15 (talk) (New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP 1. Download this script and move xps.py to your ~/bin folder. 2. chmod u+x ~/bin/xps...)

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go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP

1. Download this script and move xps.py to your ~/bin folder.

2. chmod u+x ~/bin/xps.py

3. Go to your calculation directory and run command: xps.py num (num is the number of the atom which you are intersted in)

4 The selected atom will be moved to the end of the POSCAR and the element and number lines in POSCAR are also modified respecitvely. Enjoy

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