Xps 2.py: Difference between revisions
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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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]] | |||
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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 | ||
''' 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. | |||
Latest revision as of 10:20, 9 January 2019
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
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[edit]
In this verison, the POSCAR looks like this:
Ni Ni C O
1 35 1 2
Previous Version[edit]
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.