# Pseudopotentials

All calculations used pseudopotentials from the "PBE PAW datasets version 54" set released in September 2015; a list of the specific POTCAR symbols used for each element is provided below. Although these pseudopotentials were developed for use with the PBE functional, their use with SCAN is common practice because no SCAN-specific pseudopotentials are available for use in VASP. These POTCARs are selected in the [MPScanRelaxSet](https://github.com/materialsproject/pymatgen/blob/bd29947130c497af7e25888bed7016bf898bed2c/src/pymatgen/io/vasp/MPSCANRelaxSet.yaml#L31) in pymatgen.

| Element | TITEL                     |
| ------- | ------------------------- |
| Ac      | PAW\_PBE Ac 06Sep2000     |
| Ag      | PAW\_PBE Ag 02Apr2005     |
| Al      | PAW\_PBE Al 04Jan2001     |
| Am      | PAW\_PBE Am 08May2007     |
| Ar      | PAW\_PBE Ar 07Sep2000     |
| As      | PAW\_PBE As 22Sep2009     |
| At      | PAW\_PBE At 21May2007     |
| Au      | PAW\_PBE Au 04Oct2007     |
| B       | PAW\_PBE B 06Sep2000      |
| Ba      | PAW\_PBE Ba\_sv 06Sep2000 |
| Be      | PAW\_PBE Be\_sv 06Sep2000 |
| Bi      | PAW\_PBE Bi 08Apr2002     |
| Br      | PAW\_PBE Br 06Sep2000     |
| C       | PAW\_PBE C 08Apr2002      |
| Ca      | PAW\_PBE Ca\_sv 06Sep2000 |
| Cd      | PAW\_PBE Cd 06Sep2000     |
| Ce      | PAW\_PBE Ce 23Dec2003     |
| Cf      | PAW\_PBE Cf 17Oct2013     |
| Cl      | PAW\_PBE Cl 06Sep2000     |
| Cm      | PAW\_PBE Cm 17Jan2011     |
| Co      | PAW\_PBE Co 02Aug2007     |
| Cr      | PAW\_PBE Cr\_pv 02Aug2007 |
| Cs      | PAW\_PBE Cs\_sv 08Apr2002 |
| Cu      | PAW\_PBE Cu\_pv 06Sep2000 |
| Dy      | PAW\_PBE Dy\_3 06Sep2000  |
| Er      | PAW\_PBE Er\_3 06Sep2000  |
| Eu      | PAW\_PBE Eu 23Dec2003     |
| F       | PAW\_PBE F 08Apr2002      |
| Fe      | PAW\_PBE Fe\_pv 02Aug2007 |
| Fr      | PAW\_PBE Fr\_sv 29May2007 |
| Ga      | PAW\_PBE Ga\_d 06Jul2010  |
| Gd      | PAW\_PBE Gd 23Dec2003     |
| Ge      | PAW\_PBE Ge\_d 03Jul2007  |
| H       | PAW\_PBE H 15Jun2001      |
| He      | PAW\_PBE He 05Jan2001     |
| Hf      | PAW\_PBE Hf\_pv 06Sep2000 |
| Hg      | PAW\_PBE Hg 06Sep2000     |
| Ho      | PAW\_PBE Ho\_3 06Sep2000  |
| I       | PAW\_PBE I 08Apr2002      |
| In      | PAW\_PBE In\_d 06Sep2000  |
| Ir      | PAW\_PBE Ir 06Sep2000     |
| K       | PAW\_PBE K\_sv 06Sep2000  |
| Kr      | PAW\_PBE Kr 07Sep2000     |
| La      | PAW\_PBE La 06Sep2000     |
| Li      | PAW\_PBE Li\_sv 10Sep2004 |
| Lu      | PAW\_PBE Lu\_3 06Sep2000  |
| Mg      | PAW\_PBE Mg\_pv 13Apr2007 |
| Mn      | PAW\_PBE Mn\_pv 02Aug2007 |
| Mo      | PAW\_PBE Mo\_pv 04Feb2005 |
| N       | PAW\_PBE N 08Apr2002      |
| Na      | PAW\_PBE Na\_pv 19Sep2006 |
| Nb      | PAW\_PBE Nb\_pv 08Apr2002 |
| Nd      | PAW\_PBE Nd\_3 06Sep2000  |
| Ne      | PAW\_PBE Ne 05Jan2001     |
| Ni      | PAW\_PBE Ni\_pv 06Sep2000 |
| Np      | PAW\_PBE Np 06Sep2000     |
| O       | PAW\_PBE O 08Apr2002      |
| Os      | PAW\_PBE Os\_pv 20Jan2003 |
| P       | PAW\_PBE P 06Sep2000      |
| Pa      | PAW\_PBE Pa 07Sep2000     |
| Pb      | PAW\_PBE Pb\_d 06Sep2000  |
| Pd      | PAW\_PBE Pd 04Jan2005     |
| Pm      | PAW\_PBE Pm\_3 07Sep2000  |
| Po      | PAW\_PBE Po\_d 25May2007  |
| Pr      | PAW\_PBE Pr\_3 07Sep2000  |
| Pt      | PAW\_PBE Pt 04Feb2005     |
| Pu      | PAW\_PBE Pu 06Sep2000     |
| Ra      | PAW\_PBE Ra\_sv 29May2007 |
| Rb      | PAW\_PBE Rb\_sv 06Sep2000 |
| Re      | PAW\_PBE Re\_pv 06Sep2000 |
| Rh      | PAW\_PBE Rh\_pv 25Jan2005 |
| Rn      | PAW\_PBE Rn 28Aug2006     |
| Ru      | PAW\_PBE Ru\_pv 28Jan2005 |
| S       | PAW\_PBE S 06Sep2000      |
| Sb      | PAW\_PBE Sb 06Sep2000     |
| Sc      | PAW\_PBE Sc\_sv 07Sep2000 |
| Se      | PAW\_PBE Se 06Sep2000     |
| Si      | PAW\_PBE Si 05Jan2001     |
| Sm      | PAW\_PBE Sm\_3 07Sep2000  |
| Sn      | PAW\_PBE Sn\_d 06Sep2000  |
| Sr      | PAW\_PBE Sr\_sv 07Sep2000 |
| Ta      | PAW\_PBE Ta\_pv 07Sep2000 |
| Tb      | PAW\_PBE Tb\_3 06Sep2000  |
| Tc      | PAW\_PBE Tc\_pv 04Feb2005 |
| Te      | PAW\_PBE Te 08Apr2002     |
| Th      | PAW\_PBE Th 07Sep2000     |
| Ti      | PAW\_PBE Ti\_pv 07Sep2000 |
| Tl      | PAW\_PBE Tl\_d 06Sep2000  |
| Tm      | PAW\_PBE Tm\_3 20Jan2003  |
| U       | PAW\_PBE U 06Sep2000      |
| V       | PAW\_PBE V\_pv 07Sep2000  |
| W       | PAW\_PBE W\_sv 04Sep2015  |
| Xe      | PAW\_PBE Xe 07Sep2000     |
| Y       | PAW\_PBE Y\_sv 25May2007  |
| Yb      | PAW\_PBE Yb\_3 08Jul2013  |
| Zn      | PAW\_PBE Zn 06Sep2000     |
| Zr      | PAW\_PBE Zr\_sv 04Jan2005 |

## References

\[1] R. Kingsbury, A. S. Gupta, C. J. Bartel, J. M. Munro, S. Dwaraknath, M. Horton, and K. A. Persson Phys. Rev. Materials 6, 013801 (2022)