Available pseudopotentials

From VASP Wiki

Pseudopotentials stored in POTCAR files are available for all elements in the periodic table from the VASP Portal. These are mostly Projector augmented wave (PAW) pseudopotentials. All distributed pseudopotentials have been generated by G. Kresse. The PAW potentials have been created following the recipes discussed in [1], whereas the PAW method has been first suggested and used by Peter Blöchl [2]. Therefore, if you use any of the supplied PAW potentials, you should include these two references.

Except for the 1st-row elements, all PAW potentials are designed to work reliably and accurately at an energy cutoff of roughly 250 eV. This is a key aspect of making the calculation computationally cheap. The default energy cutoff is set by the ENMAX tag in the POTCAR file.

Why VASP recommends PAW potentials

Generally, the PAW potentials are more accurate than ultra-soft pseudopotentials (US-PP). There are two reasons for this: First, the radial cutoffs (core radii) are smaller than the radii used for US-PP. Second, the PAW potentials reconstruct the exact valence wavefunction with all nodes in the core region. Since the core radii of the PAW potentials are smaller, the required energy cutoffs and basis sets are also larger. If such high precision is not required, the older US-PP can be used in principle, but it is discouraged. This is because the energy cutoffs have not changed appreciably for C, N, and O. Thus, the increase in the basis-set size will usually be small so that calculations for compounds that include any of these elements are not more expensive with PAW than with US-PP. We also list old US-PP potentials here, but those files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. metaGGA)

We list all pseudopotentials available from the VASP Portal that are mostly optimized for the treatment of occupied states, and unoccupied states close to the Fermi level. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.

Available pseudopotential sets

We list all pseudopotentials available from the VASP Portal for each potential set. They are split between those that are intendet for treatment of mostly occupied states, and those that are also optimized for the treatment of unoccupied states far above the Fermi level. The latter ones are the pseudopotential with an _GW suffix. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.

potpaw.64 (latest)

Updated potentials with respect to the potpaw.54 set:

  • Li_GW, He_GW: improved accuracy
  • C_GW_new, N_GW_new, O_GW_new, F_GW_new: more balanced overall
  • C_h, N_h O_h, F_h: improved accuracy for HF calculation (errors below 0.5 kcal)
  • N_s_GW: improved accuracy
  • Rn Rn_d_GW, Rn_sv_GW: mass updated to 220
  • Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ ghoststate issues
  • Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated

Newly added potentials:

  • H_GW_new, B_GW_new, B_h_GW, C_s_GW
  • Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials.
List of LDA potentials.

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

potpaw.54

LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04). When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions:

  1. the TITLE string is set to the directory in which the POTCAR file reside for:

O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW.

  1. HASH key added to all POTCAR files.

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials
List of LDA potentials

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

potpaw.52

PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012). When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions:

  1. the TITLE string is set to the directory in which the POTCAR file reside for: B_GW Br_GW Cd_GW Cd_pv_GW Cd_sv_GW F_GW_new Ge_GW H_AE Ne_GW_soft O_GW_new Pb_d_GW.
  2. For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
  3. HASH key added to all POTCAR files.

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials
List of LDA potentials

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

potpaw.54 (original univie release version)

This set contains exactly the files released previously for vasp.5.4 (2015-09-04) by univie. The POTCAR files lack a unique HASH key, and for some of the POTCAR files the identifiers in the TITLE string do not correspond to the subdirectory in which the potential resides. For PAW PBE GW potentials, the TITLE string also incorrectly states PAW instead of PAW_PBE. Use these potentials only if you need exactly those files that were previously distributed. Otherwise download the files that include a proper HASH key.

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials
List of LDA potentials

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

potpaw.52 (original univie release version)

This set contains exactly the files released previously forvasp.5.2 (2012-04) by univie. The POTCAR files lack a unique HASH key, and for some of the POTCAR files the identifiers in the TITLE string do not correspond to the subdirectory in which the potential resides. For PAW PBE GW potentials, the TITLE string also incorrectly states PAW instead of PAW_PBE. Use these potentials only if you need exactly those files that were previously distributed. Otherwise download the files that include a proper HASH key.

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials
List of PBE potentials

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

LDA (2010), PW91 (2006) and PBE (2010) PAW potentials

The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).

Lists of all pseudopotentials for calculations involving mainly occupied states

List of PBE potentials
List of PW91 potentials
List of LDA potentials

List of all pseudopotentials optimized for calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

Ultrasoft pseudopotentials for LDA and PW91 (2002)

Ultrasoft pseudo potentials for LDA and PW91 (dated 2002-08-20 and 2002-04-08, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).

List of PW91 potentials.
List of LDA potentials
  1. ↑ I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
  2. ↑ P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
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