Xps 2.py: Difference between revisions
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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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In this script, I move the atom at the beginning of the element list. | In this script, I move the atom at the beginning of the element list. | ||
For example | 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 | 36 1 2 | ||
==out put of This version == | |||
In this verison, the POSCAR looks like this: | |||
Ni Ni C O | Ni Ni C O | ||
1 35 1 2 | 1 35 1 2 | ||
== Previous Version == | == Previous Version == | ||
In the old version, the POSCAR looks like this | |||
Ni C O Ni | Ni C O Ni | ||
35 1 2 1 | 35 1 2 1 | ||
Revision as of 10:12, 9 January 2019
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