---
# System prepended metadata

title: CP2K XPS

---

# CP2K XPS 

## Pt 4f

System info:
- Pt, FCC
- bulk, supercell 3x3x3, cell size: 11.76
- number of atoms: 108


Replace one Pt atom by a new kind `Pt1`:
```
      &KIND Pt
         BASIS_SET DZVP-MOLOPT-SR-GTH-q18
         ELEMENT Pt
         POTENTIAL GTH-PBESOL-q18
      &END KIND
      &KIND Pt1
         BASIS_SET DZVP-MOLOPT-SR-GTH-q18
         CORE_CORRECTION 1
         ELEMENT Pt
         POTENTIAL GTH-PBESOL-q19_4f13
      &END KIND
```

Then I calculated the energy difference between two systems:

```
E_b = E_13 - E_14 = -421.14 (eV)
```

The binding energy of Pt 4f is 71.2 eV from experimental data.


### Singe atom test

I also tried to calculate the binding energy of a single Pt atom

```
E_b = E_13 - E_14 = -10.81 (eV)
```
In a calculation using Quantum ESPRESSO, the value is ~ 68 eV.