Hi,
I’ve been trying to reproduce MP total energies, and I just wanted to ask about the pseudopotential versions I’m supposed to use. Attached is a table summarizing the reported MP total energies and my calculation using MP reported input files. I’ve been using PAW POTCAR files: PBE version 54.
Here’s the list of PPs I have access to and I just wanted to ask which is the one MP uses:
- PAW POTCAR files: PBE version 64
- PAW POTCAR files: PBE version 54
- PAW POTCAR files: PBE version 52
- PAW POTCAR files: LDA & PW91 & PBE
| mp-id | Etot_MP (eV/atom) | Etot_recalc (eV/atom) | diff (eV/atom) | |
|---|---|---|---|---|
| KCuF3 | mp-1780291 | -4.270 | -4.140 | 0.130 |
| CsSrBr3 | mp-1213104 | -3.530 | -3.522 | 0.008 |
| CsSnCl3 | mp-1386825 | -3.533 | -3.502 | 0.031 |
| KCoF3 | mp-1799639 | -4.638 | -4.568 | 0.070 |
| KNiF3 | mp-1068486 | -4.330 | -4.222 | 0.108 |
| RbCdCl3 | mp-1433364 | -2.949 | -2.906 | 0.043 |
| KMgF3 | mp-1440034 | -4.960 | -4.881 | 0.079 |
| CsPbI3 | mp-1399918 | -2.875 | -2.845 | 0.029 |
| RbCaF3 | mp-1797948 | -5.186 | -5.116 | 0.070 |
Thanks!
Suxuen