Xps 2.py: Difference between revisions
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== | == Out put of This version == | ||
In this verison, the POSCAR looks like this: | In this verison, the POSCAR looks like this: | ||
| Line 28: | Line 28: | ||
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.) | |||
Revision as of 10:16, 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
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.)