Xps 2.py

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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, if we calculate the xps for one Ni atom. following are the 6th and 7th lines in the POSCAR

Ni C O

36 1 2

Out put of This version

In this verison, the POSCAR looks like this:

Ni Ni C O

1 35 1 2

Previous Version

In the old version, the POSCAR looks like this

Ni C O Ni

35 1 2 1

Note Both versions are robust now. Remember that we have to modify the INCAR, POTCAR accordingly.

For INCAR:

1) DFT-D2 parameters

2) DFT+U parameters

3) CLNT = (the element sequence, for the example above, use 1 if you use this version, use 4 in the previous version.)

4) and other missing points.