Available pseudopotentials
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 We also list old US-PP potentials here, but those files are outdated, not supported and only distributed as is.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)
Tip: We advise to use the latest set of potentials 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.
Mind: You can also download the LDA & PBE, 5.2 & 5.4 (original univie release version) potential set from the portal. Those potentials are equivalent to the potpaw.52 and potpaw.54 sets, other than some TITLE strings and missing hash keys. Thus they are not listed explicitly here. Use them only if you need strictly identical files. |
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
For calculations involving mainly occupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 250.0 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 477.779 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 498.387 Be 2 2s1.9999 2p0.001 247.951 Be_sv 4 1s2 2s1.9999 2p0.001 308.45 B 3 2s2 2p1 318.762 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.251 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 742.464 C_s 4 2s2 2p2 273.704 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 755.833 N_s 5 2s2 2p3 279.424 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 765.442 O_s 6 2s2 2p4 282.604 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 772.351 F_s 7 2s2 2p5 289.647 Ne 8 2s2 2p6 343.403 Na 1 3s1 101.956 Na_pv 7 2p6 3s1 259.494 Na_sv 9 2s2 2p6 3s1 644.874 Mg 2 3s1.999 3p0.001 200.0 Mg_pv 8 2p6 3s2 403.538 Mg_sv 10 2s2 2p6 3s2 473.54 Al 3 3s2 3p1 240.957 Si 4 3s2 3p2 245.704 P 5 3s2 3p3 255.155 P_h 5 3s2 3p3 390.903 S 6 3s2 3p4 258.602 S_h 6 3s2 3p4 402.84 Cl 7 3s2 3p5 262.25 Cl_h 7 3s2 3p5 409.272 Ar 8 3s2 3p6 266.101 K_pv 7 3p6 4s1 116.596 K_sv 9 3s2 3p6 4s1 259.279 Ca_pv 8 3p6 4s2 119.552 Ca_sv 10 3s2 3p6 4s2 266.727 Sc 3 3d2 4s1 155.006 Sc_sv 11 3s2 3p6 3d2 4s1 222.7 Ti 4 3d3 4s1 178.52 Ti_pv 10 3p6 3d3 4s1 222.435 Ti_sv 12 3s2 3p6 3d3 4s1 274.719 V 5 3d4 4s1 192.706 V_pv 11 3p6 3d4 4s1 263.722 V_sv 13 3s2 3p6 3d4 4s1 263.722 Cr 6 3d5 4s1 227.202 Cr_pv 12 3p6 3d5 4s1 265.753 Cr_sv 14 3s2 3p6 3d5 4s1 395.443 Mn 7 3d6 4s1 269.944 Mn_pv 13 3p6 3d6 4s1 269.944 Mn_sv 15 3s2 3p6 3d6 4s1 387.112 Fe 8 3d7 4s1 267.969 Fe_pv 14 3p6 3d7 4s1 293.303 Fe_sv 16 3s2 3p6 3d7 4s1 390.513 Co 9 3d8 4s1 268.056 Co_pv 15 3p6 3d8 4s1 270.871 Co_sv 17 3s2 3p6 3d8 4s1 390.343 Ni 10 3d9 4s1 269.618 Ni_pv 16 3p6 3d9 4s1 367.726 Cu 11 3d10 4s1 295.521 Cu_pv 17 3p6 3d10 4s1 368.406 Zn 12 3d10 4s2 276.847 Ga 3 4s2 4p1 134.8 Ga_d 13 3d10 4s2 4p1 282.829 Ga_h 13 3d10 4s2 4p1 404.723 Ge 4 4s2 4p2 173.969 Ge_d 14 3d10 4s2 4p2 310.448 Ge_h 14 3d10 4s2 4p2 410.604 As 5 4s2 4p3 208.87 As_d 15 3d10 4s2 4p3 288.762 Se 6 4s2 4p4 211.602 Br 7 4s2 4p5 216.224 Kr 8 4s2 4p6 185.392 Rb_pv 7 4p6 4d0.001 5s0.999 122.21 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.215 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 226.327 Y_sv 11 4s2 4p6 4d2 5s1 202.554 Zr_sv 12 4s2 4p6 4d3 5s1 230.037 Nb_pv 11 4p6 4d4 5s1 207.263 Nb_sv 13 4s2 4p6 4d4 5s1 293.304 Mo 6 4d5 5s1 224.535 Mo_pv 12 4p6 4d5 5s1 224.535 Mo_sv 14 4s2 4p6 4d5 5s1 236.514 Tc 7 4d6 5s1 228.636 Tc_pv 13 4p6 4d6 5s1 263.345 Tc_sv 15 4s2 4p6 4d6 5s1 318.479 Ru 8 4d7 5s1 213.221 Ru_pv 14 4p6 4d7 5s1 239.907 Ru_sv 16 4s2 4p6 4d7 5s1 318.687 Rh 9 4d8 5s1 228.926 Rh_pv 15 4p6 4d8 5s1 247.321 Pd 10 4d9 5s1 250.832 Pd_pv 16 4p6 4d9 5s1 250.832 Ag 11 4d10 5s1 249.752 Ag_pv 17 4p6 4d10 5s1 297.68 Cd 12 4d10 5s2 274.265 In 3 5s2 5p1 96.062 In_d 13 4d10 5s2 5p1 239.196 Sn 4 5s2 5p2 103.318 Sn_d 14 4d10 5s2 5p2 241.107 Sb 5 5s2 5p3 172.301 Te 6 5s2 5p4 175.144 I 7 5s2 5p5 175.712 Xe 8 5s2 5p6 153.021 Cs_sv 9 5s2 5p6 6s1 220.727 Ba_sv 10 5s2 5p6 5d0.001 6s1.999 186.981 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.044 La_s 9 4f0.0001 5p6 5d0.9999 6s2 136.594 Ce 12 4f1 5s2 5p6 5d1 6s2 273.088 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.927 Hf 4 5d3 6s1 220.431 Hf_pv 10 5p6 5d3 6s1 220.431 Hf_sv 12 5s2 5p6 5d4 237.414 Ta 5 5d4 6s1 223.759 Ta_pv 11 5p6 5d4 6s1 223.759 W 6 5d5 6s1 223.126 W_sv 14 5s2 5p6 5d5 6s1 223.126 Re 7 5d6 6s1 226.25 Re_pv 13 5p6 5d6 6s1 226.25 Os 8 5d7 6s1 228.023 Os_pv 14 5p6 5d7 6s1 228.023 Ir 9 5d8 6s1 210.837 Pt 10 5d9 6s1 230.228 Pt_pv 16 5p6 5d9 6s1 294.53 Au 11 5d10 6s1 229.869 Hg 12 5d10 6s2 233.142 Tl 3 6s2 6p1 90.239 Tl_d 13 5d10 6s2 6p1 237.001 Pb 4 6s2 6p2 98.039 Pb_d 14 5d10 6s2 6p2 237.817 Bi 5 6s2 6p3 105.071 Bi_d 15 5d10 6s2 6p3 242.856 Po 6 6s2 6p4 159.801 Po_d 16 5d10 6s2 6p4 264.606 At 7 6s2 6p5 161.481 Rn 8 6s2 6p6 151.461 Fr_sv 9 6s2 6p6 7s1 214.489 Ra_sv 10 6s2 6p6 7s2 237.216 Ac 11 5f0.0001 6s2 6p6 6d0.9999 7s2 170.048 Th 12 5f1 6s2 6p6 6d1 7s2 247.389 Th_s 10 5f1 6p6 6d1 7s2 169.575 Pa 13 5f1 6s2 6p6 6d2 7s2 252.31 Pa_s 11 5f1 6p6 6d2 7s2 193.642 U 14 5f2 6s2 6p6 6d2 7s2 252.603 U_s 14 5f2 6s2 6p6 6d2 7s2 209.218 Np 15 5f3 6s2 6p6 6d2 7s2 254.349 Np_s 15 5f3 6s2 6p6 6d2 7s2 213.932 Pu 16 5f4 6s2 6p6 6d2 7s2 254.436 Pu_s 16 5f4 6s2 6p6 6d2 7s2 211.493 Am 17 5f5 6s2 6p6 6d2 7s2 255.953 Cm 18 5f6 6s2 6p6 6d2 7s2 258.027
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 250.0 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 478.896 He_AE 2 1s2 2135.871 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 499.034 Be 2 2s1.99 2p0.01 247.543 Be_sv 4 1s2 2s1.99 2p0.01 308.768 B 3 2s2 2p1 318.614 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.245 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 741.689 C_s 4 2s2 2p2 273.911 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 755.582 N_s 5 2s2 2p3 279.692 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 765.519 O_s 6 2s2 2p4 282.853 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 772.626 F_s 7 2s2 2p5 289.837 Ne 8 2s2 2p6 343.606 Na 1 3s1 101.968 Na_pv 7 2p6 3s1 259.561 Na_sv 9 2s2 2p6 3s1 645.64 Mg 2 3s2 200.0 Mg_pv 8 2p6 3s2 403.929 Mg_sv 10 2s2 2p6 3s2 495.223 Al 3 3s2 3p1 240.3 Si 4 3s2 3p2 245.345 P 5 3s2 3p3 255.04 P_h 5 3s2 3p3 390.202 S 6 3s2 3p4 258.689 S_h 6 3s2 3p4 402.436 Cl 7 3s2 3p5 262.472 Cl_h 7 3s2 3p5 409.136 Ar 8 3s2 3p6 266.408 K_pv 7 3p6 4s1 116.731 K_sv 9 3s2 3p6 4s1 259.264 Ca_pv 8 3p6 4s2 119.559 Ca_sv 10 3s2 3p6 4s2 266.622 Sc 3 3d2 4s1 154.763 Sc_sv 11 3s2 3p6 3d2 4s1 222.66 Ti 4 3d3 4s1 178.33 Ti_pv 10 3p6 3d3 4s1 222.335 Ti_sv 12 3s2 3p6 3d3 4s1 274.61 V 5 3d4 4s1 192.543 V_pv 11 3p6 3d4 4s1 263.673 V_sv 13 3s2 3p6 3d4 4s1 263.673 Cr 6 3d5 4s1 227.08 Cr_pv 12 3p6 3d5 4s1 265.681 Cr_sv 14 3s2 3p6 3d5 4s1 395.471 Mn 7 3d6 4s1 269.864 Mn_pv 13 3p6 3d6 4s1 269.864 Mn_sv 15 3s2 3p6 3d6 4s1 387.187 Fe 8 3d7 4s1 267.882 Fe_pv 14 3p6 3d7 4s1 293.238 Fe_sv 16 3s2 3p6 3d7 4s1 390.558 Co 9 3d8 4s1 267.968 Co_pv 15 3p6 3d8 4s1 271.042 Co_sv 17 3s2 3p6 3d8 4s1 390.362 Ni 10 3d9 4s1 269.532 Ni_pv 16 3p6 3d9 4s1 367.986 Cu 11 3d10 4s1 295.446 Cu_pv 17 3p6 3d10 4s1 368.648 Zn 12 3d10 4s2 276.723 Ga 3 4s2 4p1 134.678 Ga_d 13 3d10 4s2 4p1 282.691 Ga_h 13 3d10 4s2 4p1 404.601 Ge 4 4s2 4p2 173.807 Ge_d 14 3d10 4s2 4p2 310.294 Ge_h 14 3d10 4s2 4p2 410.425 As 5 4s2 4p3 208.702 As_d 15 3d10 4s2 4p3 288.651 Se 6 4s2 4p4 211.555 Br 7 4s2 4p5 216.285 Kr 8 4s2 4p6 185.331 Rb_pv 7 4p6 4d0.001 5s0.999 121.882 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.112 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 229.353 Y_sv 11 4s2 4p6 4d2 5s1 202.626 Zr_sv 12 4s2 4p6 4d3 5s1 229.898 Nb_pv 11 4p6 4d4 5s1 208.608 Nb_sv 13 4s2 4p6 4d4 5s1 293.235 Mo 6 4d5 5s1 224.584 Mo_pv 12 4p6 4d5 5s1 224.584 Mo_sv 14 4s2 4p6 4d5 5s1 242.676 Tc 7 4d6 5s1 228.694 Tc_pv 13 4p6 4d6 5s1 263.523 Tc_sv 15 4s2 4p6 4d6 5s1 318.703 Ru 8 4d7 5s1 213.271 Ru_pv 14 4p6 4d7 5s1 240.049 Ru_sv 16 4s2 4p6 4d7 5s1 318.855 Rh 9 4d8 5s1 228.996 Rh_pv 15 4p6 4d8 5s1 247.408 Pd 10 4d9 5s1 250.925 Pd_pv 16 4p6 4d9 5s1 250.925 Ag 11 4d10 5s1 249.844 Ag_pv 17 4p6 4d10 5s1 297.865 Cd 12 4d10 5s2 274.336 In 3 5s2 5p1 95.934 In_d 13 4d10 5s2 5p1 239.211 Sn 4 5s2 5p2 103.236 Sn_d 14 4d10 5s2 5p2 241.083 Sb 5 5s2 5p3 172.069 Te 6 5s2 5p4 174.982 I 7 5s2 5p5 175.647 Xe 8 5s2 5p6 153.118 Cs_sv 9 5s2 5p6 6s1 220.318 Ba_sv 10 5s2 5p6 5d0.01 6s1.99 187.181 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.292 La_s 9 5p6 5d1 6s2 136.53 Ce 12 4f1 5s2 5p6 5d1 6s2 273.042 Ce_3 11 5s2 5p6 5d1 6s2 176.506 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.9 Pr 13 4f2.5 5s2 5p6 5d0.5 6s2 337.25 Pr_3 11 5s2 5p6 5d1 6s2 181.719 Pr_h 13 4f2.5 5s2 5p6 5d0.5 6s2 400.742 Nd 14 4f3.5 5s2 5p6 5d0.5 6s2 338.34 Nd_3 11 5s2 5p6 5d1 6s2 182.619 Nd_h 14 4f3.5 5s2 5p6 5d0.5 6s2 402.016 Pm 15 4f4.5 5s2 5p6 5d0.5 6s2 340.358 Pm_3 11 5s2 5p6 5d1 6s2 176.959 Pm_h 15 4f4.5 5s2 5p6 5d0.5 6s2 404.406 Sm 16 4f5.5 5s2 5p6 5d0.5 6s2 341.177 Sm_3 11 5s2 5p6 5d1 6s2 177.087 Sm_h 16 4f5.5 5s2 5p6 5d0.5 6s2 405.382 Eu 17 4f6.5 5s2 5p6 5d0.5 6s2 344.705 Eu_2 8 5p6 6s2 99.328 Eu_3 9 5p6 5d1 6s2 129.057 Eu_h 17 4f6.5 5s2 5p6 5d0.5 6s2 403.212 Gd 18 4f7.5 5s2 5p6 5d0.5 6s2 342.859 Gd_3 9 5p6 5d1 6s2 154.332 Gd_h 18 4f7.5 5s2 5p6 5d0.5 6s2 407.403 Tb 19 4f8.5 5s2 5p6 5d0.5 6s2 340.855 Tb_3 9 5p6 5d1 6s2 155.613 Tb_h 19 4f8.5 5s2 5p6 5d0.5 6s2 405.043 Dy 20 4f9.5 5s2 5p6 5d0.5 6s2 341.547 Dy_3 9 5p6 5d1 6s2 155.713 Dy_h 20 4f9.5 5s2 5p6 5d0.5 6s2 405.886 Ho 21 4f10.5 5s2 5p6 5d0.5 6s2 343.845 Ho_3 9 5p6 5d1 6s2 154.137 Ho_h 21 4f10.5 5s2 5p6 5d0.5 6s2 415.91 Er 22 4f11.5 5s2 5p6 5d0.5 6s2 346.295 Er_2 8 5p6 6s2 119.75 Er_3 9 5p6 5d1 6s2 155.037 Er_h 22 4f11.5 5s2 5p6 5d0.5 6s2 429.583 Tm 23 4f12.5 5s2 5p6 5d0.5 6s2 344.206 Tm_3 9 5p6 5d1 6s2 149.221 Tm_h 23 4f12.5 5s2 5p6 5d0.5 6s2 419.812 Yb 24 4f13.5 5s2 5p6 5d0.5 6s2 344.312 Yb_2 8 5p6 6s2 112.578 Yb_3 9 5p6 5d1 6s2 188.359 Yb_h 24 4f13.5 5s2 5p6 5d0.5 6s2 409.285 Lu 25 4f14 5s2 5p6 5d1 6s2 255.695 Lu_3 9 5p6 5d1 6s2 154.992 Hf 4 5d3 6s1 220.334 Hf_pv 10 5p6 5d3 6s1 220.334 Hf_sv 12 5s2 5p6 5d4 237.444 Ta 5 5d4 6s1 223.667 Ta_pv 11 5p6 5d4 6s1 223.667 W 6 5d5 6s1 223.057 W_sv 14 5s2 5p6 5d5 6s1 223.057 Re 7 5d6 6s1 226.216 Re_pv 13 5p6 5d6 6s1 226.216 Os 8 5d7 6s1 228.022 Os_pv 14 5p6 5d7 6s1 228.022 Ir 9 5d8 6s1 210.864 Pt 10 5d9 6s1 230.283 Pt_pv 16 5p6 5d9 6s1 294.607 Au 11 5d10 6s1 229.943 Hg 12 5d10 6s2 233.204 Tl 3 6s2 6p1 90.14 Tl_d 13 5d10 6s2 6p1 237.053 Pb 4 6s2 6p2 97.973 Pb_d 14 5d10 6s2 6p2 237.835 Bi 5 6s2 6p3 105.037 Bi_d 15 5d10 6s2 6p3 242.839 Po 6 6s2 6p4 159.707 Po_d 16 5d10 6s2 6p4 264.565 At 7 6s2 6p5 161.43 Rn 8 6s2 6p6 151.497 Fr_sv 9 6s2 6p6 7s1 214.54 Ra_sv 10 6s2 6p6 7s2 237.367 Ac 11 6s2 6p6 6d1 7s2 172.351 Th 12 5f1 6s2 6p6 6d1 7s2 247.306 Th_s 10 5f1 6p6 6d1 7s2 169.363 Pa 13 5f1 6s2 6p6 6d2 7s2 252.193 Pa_s 11 5f1 6p6 6d2 7s2 193.466 U 14 5f2 6s2 6p6 6d2 7s2 252.502 U_s 14 5f2 6s2 6p6 6d2 7s2 209.23 Np 15 5f3 6s2 6p6 6d2 7s2 254.26 Np_s 15 5f3 6s2 6p6 6d2 7s2 207.713 Pu 16 5f4 6s2 6p6 6d2 7s2 254.353 Pu_s 16 5f4 6s2 6p6 6d2 7s2 207.83 Am 17 5f5 6s2 6p6 6d2 7s2 255.875 Cm 18 5f6 6s2 6p6 6d2 7s2 257.953 Cf 20 5f8 6s2 6p6 6d2 7s2 414.614
For calculations involving unoccupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_h_GW 1 1s1 700.0 He_GW 2 1s2 404.806 Li_AE_GW 3 1s2 2p1 433.253 Li_GW 1 2s1 112.417 Li_sv_GW 3 1s2 2p1 433.253 Be_GW 2 2s1.9999 2p0.001 247.951 Be_sv_GW 4 1s2 2p2 536.216 B_GW 3 2s2 2p1 318.762 B_GW_new 3 2s2 2p1 318.762 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 433.894 C_h_GW 4 2s2 2p2 742.464 C_s_GW 4 2s2 2p2 304.668 N_GW 5 2s2 2p3 420.681 N_GW_new 5 2s2 2p3 452.165 N_h_GW 5 2s2 2p3 755.833 N_s_GW 5 2s2 2p3 312.431 O_GW 6 2s2 2p4 414.315 O_GW_new 6 2s2 2p4 466.114 O_h_GW 6 2s2 2p4 765.442 O_s_GW 6 2s2 2p4 334.366 F_GW 7 2s2 2p5 487.335 F_GW_new 7 2s2 2p5 479.919 F_h_GW 7 2s2 2p5 847.822 Ne_GW 8 2s2 2p6 431.952 Ne_s_GW 8 2s2 2p6 317.594 Na_sv_GW 9 2s2 2p6 3p1 372.86 Mg_GW 2 3s2 126.671 Mg_pv_GW 8 2p6 3s2 403.538 Mg_sv_GW 10 2s2 2p6 3d2 430.099 Al_GW 3 3s2 3p1 240.957 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.007 Si_GW 4 3s2 3p2 245.704 Si_sv_GW 12 2s2 2p6 3s2 3p2 546.548 P_GW 5 3s2 3p3 255.155 S_GW 6 3s2 3p4 258.602 Cl_GW 7 3s2 3p5 262.25 Ar_GW 8 3s2 3p6 290.518 K_sv_GW 9 3s2 3p6 3d1 248.606 Ca_sv_GW 10 3s2 3p6 3d2 281.209 Sc_sv_GW 11 3s2 3p6 3d3 378.598 Ti_sv_GW 12 3s2 3p6 3d4 383.48 V_sv_GW 13 3s2 3p6 3d5 382.093 Cr_sv_GW 14 3s2 3p6 3d6 384.753 Mn_GW 7 3d6 4s1 278.537 Mn_sv_GW 15 3s2 3p6 3d7 384.488 Fe_GW 8 3d7 4s1 321.044 Fe_sv_GW 16 3s2 3p6 3d8 387.727 Co_GW 9 3d8 4s1 323.447 Co_sv_GW 17 3s2 3p6 3d9 387.407 Ni_GW 10 3d9 4s1 357.352 Ni_sv_GW 18 3s2 3p6 3d10 389.485 Cu_GW 11 3d10 4s1 417.032 Cu_sv_GW 19 3s2 3p6 3d10 4s1 466.991 Zn_GW 12 3d10 4s2 328.312 Zn_sv_GW 20 3s2 3p6 3d10 4s2 401.745 Ga_GW 3 4s2 4p1 134.8 Ga_d_GW 13 3d10 4s2 4p1 404.723 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 404.723 Ge_GW 4 4s2 4p2 173.969 Ge_d_GW 14 3d10 4s2 4p2 375.614 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 410.604 As_GW 5 4s2 4p3 208.87 As_sv_GW 23 3s2 3p6 3d10 4s2 4p3 415.514 Se_GW 6 4s2 4p4 211.602 Se_sv_GW 24 3s2 3p6 3d10 4s2 4p4 469.258 Br_GW 7 4s2 4p5 216.224 Br_sv_GW 25 3s2 3p6 3d10 4s2 4p5 475.88 Kr_GW 8 4s2 4p6 252.563 Rb_sv_GW 9 4s2 4p6 4d1 220.92 Sr_sv_GW 10 4s2 4p6 4d2 224.532 Y_sv_GW 11 4s2 4p6 4d3 339.94 Zr_sv_GW 12 4s2 4p6 4d4 346.437 Nb_sv_GW 13 4s2 4p6 4d5 353.857 Mo_sv_GW 14 4s2 4p6 4d6 344.65 Tc_sv_GW 15 4s2 4p6 4d7 350.798 Ru_sv_GW 16 4s2 4p6 4d8 347.881 Rh_GW 9 4d8 5s1 247.321 Rh_sv_GW 17 4s2 4p6 4d9 350.989 Pd_GW 10 4d9 5s1 250.832 Pd_sv_GW 18 4s2 4p6 4d10 355.88 Ag_GW 11 4d10 5s1 249.752 Ag_sv_GW 19 4s2 4p6 4d11 354.226 Cd_GW 12 4d10 5s2 253.99 Cd_sv_GW 20 4s2 4p6 4d10 5s2 361.653 In_d_GW 13 4d10 5s2 5p1 278.582 In_sv_GW 21 4s2 4p6 4d10 5s2 5p1 366.636 Sn_d_GW 14 4d10 5s2 5p2 260.086 Sn_sv_GW 22 4s2 4p6 4d10 5s2 5p2 368.704 Sb_GW 5 5s2 5p3 172.301 Sb_d_GW 15 4d10 5s2 5p3 263.147 Sb_sv_GW 23 4s2 4p6 4d10 5s2 5p3 372.498 Te_GW 6 5s2 5p4 175.144 Te_sv_GW 24 4s2 4p6 4d10 5s2 5p4 376.686 I_GW 7 5s2 5p5 175.712 I_sv_GW 25 4s2 4p6 4d10 5s2 5p5 381.757 Xe_GW 8 5s2 5p6 179.528 Xe_sv_GW 26 4s2 4p6 4d10 5s2 5p6 400.581 Cs_sv_GW 9 5s2 5p6 5d1 198.012 Ba_sv_GW 10 5s2 5p6 5d2 237.484 La_GW 11 4f0.2 5s2 5p6 5d0.8 6s2 313.728 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.649 Hf_sv_GW 12 5s2 5p6 5d4 308.829 Ta_sv_GW 13 5s2 5p6 5d5 285.798 W_sv_GW 14 5s2 5p6 5d6 316.943 Re_sv_GW 15 5s2 5p6 5d7 316.85 Os_sv_GW 16 5s2 5p6 5d8 319.628 Ir_sv_GW 17 5s2 5p6 5d9 319.708 Pt_GW 10 5d9 6s1 248.657 Pt_sv_GW 18 5s2 5p6 5d10 323.536 Au_GW 11 5d10 6s1 248.263 Au_sv_GW 19 5s2 5p6 5d11 306.52 Hg_sv_GW 20 5s2 5p6 5d10 6s2 311.949 Tl_d_GW 15 5s2 5d10 6s2 6p1 237.001 Tl_sv_GW 21 5s2 5p6 5d10 6s2 6p1 316.502 Pb_d_GW 16 5s2 5d10 6s2 6p2 237.793 Pb_sv_GW 22 5s2 5p6 5d10 6s2 6p2 317.138 Bi_GW 5 6s2 6p3 146.628 Bi_d_GW 17 5s2 5d10 6s2 6p3 261.89 Bi_sv_GW 23 5s2 5p6 5d10 6s2 6p3 323.502 Po_d_GW 18 5s2 5d10 6s2 6p4 267.666 Po_sv_GW 24 5s2 5p6 5d10 6s2 6p4 326.653 At_d_GW 17 5d10 6s2 6p5 266.303 At_sv_GW 25 5s2 5p6 5d10 6s2 6p5 328.597 Rn_d_GW 18 5d10 6s2 6p6 267.397 Rn_sv_GW 26 5s2 5p6 5d10 6s2 6p6 329.841
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_GW_new 1 1s1 536.615 H_h_GW 1 1s1 700.0 He_GW 2 1s2 405.78 Li_AE_GW 3 1s2 2p1 433.699 Li_GW 1 2s1 112.104 Li_sv_GW 3 1s2 2p1 433.699 Be_GW 2 2s1.9999 2p0.001 247.543 Be_sv_GW 4 1s2 2p2 537.454 B_GW 3 2s2 2p1 318.614 B_GW_new 3 2s2 2p1 318.614 B_h_GW 3 2s2 2p1 731.373 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 433.983 C_h_GW 4 2s2 2p2 741.689 C_s_GW 4 2s2 2p2 304.843 N_GW 5 2s2 2p3 420.902 N_GW_new 5 2s2 2p3 452.633 N_h_GW 5 2s2 2p3 755.582 N_s_GW 5 2s2 2p3 312.986 O_GW 6 2s2 2p4 414.635 O_GW_new 6 2s2 2p4 466.797 O_h_GW 6 2s2 2p4 765.519 O_s_GW 6 2s2 2p4 334.664 F_GW 7 2s2 2p5 487.698 F_GW_new 7 2s2 2p5 480.281 F_h_GW 7 2s2 2p5 848.626 Ne_GW 8 2s2 2p6 432.275 Ne_s_GW 8 2s2 2p6 318.26 Na_sv_GW 9 2s2 2p6 3p1 372.853 Mg_GW 2 3s2 126.143 Mg_pv_GW 8 2p6 3s2 403.929 Mg_sv_GW 10 2s2 2p6 3d2 429.893 Al_GW 3 3s2 3p1 240.3 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.109 Si_GW 4 3s2 3p2 245.345 Si_sv_GW 12 2s2 2p6 3s2 3p2 547.578 P_GW 5 3s2 3p3 255.04 S_GW 6 3s2 3p4 258.689 Cl_GW 7 3s2 3p5 262.472 Ar_GW 8 3s2 3p6 290.599 K_sv_GW 9 3s2 3p6 3d1 248.998 Ca_sv_GW 10 3s2 3p6 3d2 281.43 Sc_sv_GW 11 3s2 3p6 3d3 378.961 Ti_sv_GW 12 3s2 3p6 3d4 383.774 V_sv_GW 13 3s2 3p6 3d5 382.321 Cr_sv_GW 14 3s2 3p6 3d6 384.932 Mn_GW 7 3d6 4s1 278.466 Mn_sv_GW 15 3s2 3p6 3d7 384.627 Fe_GW 8 3d7 4s1 321.007 Fe_sv_GW 16 3s2 3p6 3d8 387.837 Co_GW 9 3d8 4s1 323.4 Co_sv_GW 17 3s2 3p6 3d9 387.491 Ni_GW 10 3d9 4s1 357.323 Ni_sv_GW 18 3s2 3p6 3d10 389.645 Cu_GW 11 3d10 4s1 417.039 Cu_sv_GW 19 3s2 3p6 3d10 4s1 467.331 Zn_GW 12 3d10 4s2 328.191 Zn_sv_GW 20 3s2 3p6 3d10 4s2 401.665 Ga_GW 3 4s2 4p1 134.678 Ga_d_GW 13 3d10 4s2 4p1 404.602 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 404.602 Ge_GW 4 4s2 4p2 173.807 Ge_d_GW 14 3d10 4s2 4p2 375.434 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 410.425 As_GW 5 4s2 4p3 208.702 As_sv_GW 23 3s2 3p6 3d10 4s2 4p3 415.313 Se_GW 6 4s2 4p4 211.555 Se_sv_GW 24 3s2 3p6 3d10 4s2 4p4 469.344 Br_GW 7 4s2 4p5 216.285 Br_sv_GW 25 3s2 3p6 3d10 4s2 4p5 475.692 Kr_GW 8 4s2 4p6 252.232 Rb_sv_GW 9 4s2 4p6 4d1 221.197 Sr_sv_GW 10 4s2 4p6 4d2 224.817 Y_sv_GW 11 4s2 4p6 4d3 339.758 Zr_sv_GW 12 4s2 4p6 4d4 346.364 Nb_sv_GW 13 4s2 4p6 4d5 353.872 Mo_sv_GW 14 4s2 4p6 4d6 344.914 Tc_sv_GW 15 4s2 4p6 4d7 351.044 Ru_sv_GW 16 4s2 4p6 4d8 348.106 Rh_GW 9 4d8 5s1 247.408 Rh_sv_GW 17 4s2 4p6 4d9 351.206 Pd_GW 10 4d9 5s1 250.925 Pd_sv_GW 18 4s2 4p6 4d10 356.093 Ag_GW 11 4d10 5s1 249.844 Ag_sv_GW 19 4s2 4p6 4d11 354.43 Cd_GW 12 4d10 5s2 254.045 Cd_sv_GW 20 4s2 4p6 4d10 5s2 361.806 In_d_GW 13 4d10 5s2 5p1 278.624 In_sv_GW 21 4s2 4p6 4d10 5s2 5p1 366.771 Sn_d_GW 14 4d10 5s2 5p2 260.066 Sn_sv_GW 22 4s2 4p6 4d10 5s2 5p2 368.778 Sb_GW 5 5s2 5p3 172.069 Sb_d_GW 15 4d10 5s2 5p3 263.1 Sb_sv_GW 23 4s2 4p6 4d10 5s2 5p3 372.491 Te_GW 6 5s2 5p4 174.982 Te_sv_GW 24 4s2 4p6 4d10 5s2 5p4 376.618 I_GW 7 5s2 5p5 175.647 I_sv_GW 25 4s2 4p6 4d10 5s2 5p5 381.674 Xe_GW 8 5s2 5p6 179.547 Xe_sv_GW 26 4s2 4p6 4d10 5s2 5p6 400.476 Cs_sv_GW 9 5s2 5p6 5d1 198.101 Ba_sv_GW 10 5s2 5p6 5d1 6s1 267.02 La_GW 11 4f0.2 5s2 5p6 5d0.8 6s2 313.688 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.625 Hf_sv_GW 12 5s2 5p6 5d4 309.037 Ta_sv_GW 13 5s2 5p6 5d5 286.008 W_sv_GW 14 5s2 5p6 5d6 317.132 Re_sv_GW 15 5s2 5p6 5d7 317.012 Os_sv_GW 16 5s2 5p6 5d8 319.773 Ir_sv_GW 17 5s2 5p6 5d9 319.843 Pt_GW 10 5d9 6s1 248.716 Pt_sv_GW 18 5s2 5p6 5d10 323.669 Au_GW 11 5d10 6s1 248.344 Au_sv_GW 19 5s2 5p6 5d11 306.658 Hg_sv_GW 20 5s2 5p6 5d10 6s2 312.028 Tl_d_GW 15 5s2 5d10 6s2 6p1 237.053 Tl_sv_GW 21 5s2 5p6 5d10 6s2 6p1 316.583 Pb_d_GW 16 5s2 5d10 6s2 6p2 237.809 Pb_sv_GW 22 5s2 5p6 5d10 6s2 6p2 317.193 Bi_GW 5 6s2 6p3 146.53 Bi_d_GW 17 5s2 5d10 6s2 6p3 261.876 Bi_sv_GW 23 5s2 5p6 5d10 6s2 6p3 323.513 Po_d_GW 18 5s2 5d10 6s2 6p4 267.847 Po_sv_GW 24 5s2 5p6 5d10 6s2 6p4 326.618 At_d_GW 17 5d10 6s2 6p5 266.251 At_sv_GW 25 5s2 5p6 5d10 6s2 6p5 328.529 Rn_d_GW 18 5d10 6s2 6p6 267.347 Rn_sv_GW 26 5s2 5p6 5d10 6s2 6p6 329.758
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:
- 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.
- HASH key added to all POTCAR files.
For calculations involving mainly occupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 250.0 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 477.779 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 498.387 Be 2 2s1.9999 2p0.001 247.951 Be_sv 4 1s2 2s1.9999 2p0.001 308.45 B 3 2s2 2p1 318.762 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.251 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 700.0 C_s 4 2s2 2p2 273.704 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 700.0 N_s 5 2s2 2p3 279.424 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 700.0 O_s 6 2s2 2p4 282.604 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 772.351 F_s 7 2s2 2p5 289.647 Ne 8 2s2 2p6 343.403 Na 1 3s1 101.956 Na_pv 7 2p6 3s1 259.494 Na_sv 9 2s2 2p6 3s1 644.874 Mg 2 3s1.999 3p0.001 200.0 Mg_pv 8 2p6 3s2 403.538 Mg_sv 10 2s2 2p6 3s2 473.54 Al 3 3s2 3p1 240.957 Si 4 3s2 3p2 245.704 P 5 3s2 3p3 255.155 P_h 5 3s2 3p3 390.903 S 6 3s2 3p4 258.602 S_h 6 3s2 3p4 402.84 Cl 7 3s2 3p5 262.25 Cl_h 7 3s2 3p5 409.272 Ar 8 3s2 3p6 266.101 K_pv 7 3p6 4s1 116.596 K_sv 9 3s2 3p6 4s1 259.279 Ca_pv 8 3p6 4s2 119.552 Ca_sv 10 3s2 3p6 4s2 266.727 Sc 3 3d2 4s1 155.006 Sc_sv 11 3s2 3p6 3d2 4s1 222.7 Ti 4 3d3 4s1 178.52 Ti_pv 10 3p6 3d3 4s1 222.435 Ti_sv 12 3s2 3p6 3d3 4s1 274.719 V 5 3d4 4s1 192.706 V_pv 11 3p6 3d4 4s1 263.722 V_sv 13 3s2 3p6 3d4 4s1 263.722 Cr 6 3d5 4s1 227.202 Cr_pv 12 3p6 3d5 4s1 265.753 Cr_sv 14 3s2 3p6 3d5 4s1 395.443 Mn 7 3d6 4s1 269.944 Mn_pv 13 3p6 3d6 4s1 269.944 Mn_sv 15 3s2 3p6 3d6 4s1 387.112 Fe 8 3d7 4s1 267.969 Fe_pv 14 3p6 3d7 4s1 293.303 Fe_sv 16 3s2 3p6 3d7 4s1 390.513 Co 9 3d8 4s1 268.056 Co_pv 15 3p6 3d8 4s1 270.871 Co_sv 17 3s2 3p6 3d8 4s1 390.343 Ni 10 3d9 4s1 269.618 Ni_pv 16 3p6 3d9 4s1 367.726 Cu 11 3d10 4s1 295.521 Cu_pv 17 3p6 3d10 4s1 368.406 Zn 12 3d10 4s2 276.847 Ga 3 4s2 4p1 134.8 Ga_d 13 3d10 4s2 4p1 282.829 Ga_h 13 3d10 4s2 4p1 404.723 Ge 4 4s2 4p2 173.969 Ge_d 14 3d10 4s2 4p2 310.448 Ge_h 14 3d10 4s2 4p2 410.604 As 5 4s2 4p3 208.87 As_d 15 3d10 4s2 4p3 288.762 Se 6 4s2 4p4 211.602 Br 7 4s2 4p5 216.224 Kr 8 4s2 4p6 185.392 Rb_pv 7 4p6 4d0.001 5s0.999 122.21 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.215 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 226.327 Y_sv 11 4s2 4p6 4d2 5s1 202.554 Zr_sv 12 4s2 4p6 4d3 5s1 230.037 Nb_pv 11 4p6 4d4 5s1 207.263 Nb_sv 13 4s2 4p6 4d4 5s1 293.304 Mo 6 4d5 5s1 224.535 Mo_pv 12 4p6 4d5 5s1 224.535 Mo_sv 14 4s2 4p6 4d5 5s1 236.514 Tc 7 4d6 5s1 228.636 Tc_pv 13 4p6 4d6 5s1 263.345 Tc_sv 15 4s2 4p6 4d6 5s1 318.479 Ru 8 4d7 5s1 213.221 Ru_pv 14 4p6 4d7 5s1 239.907 Ru_sv 16 4s2 4p6 4d7 5s1 318.687 Rh 9 4d8 5s1 228.926 Rh_pv 15 4p6 4d8 5s1 247.321 Pd 10 4d9 5s1 250.832 Pd_pv 16 4p6 4d9 5s1 250.832 Ag 11 4d10 5s1 249.752 Ag_pv 17 4p6 4d10 5s1 297.68 Cd 12 4d10 5s2 274.265 In 3 5s2 5p1 96.062 In_d 13 4d10 5s2 5p1 239.196 Sn 4 5s2 5p2 103.318 Sn_d 14 4d10 5s2 5p2 241.107 Sb 5 5s2 5p3 172.301 Te 6 5s2 5p4 175.144 I 7 5s2 5p5 175.712 Xe 8 5s2 5p6 153.021 Cs_sv 9 5s2 5p6 6s1 220.727 Ba_sv 10 5s2 5p6 5d0.001 6s1.999 186.981 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.044 La_s 9 4f0.0001 5p6 5d0.9999 6s2 136.594 Ce 12 4f1 5s2 5p6 5d1 6s2 273.088 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.927 Hf 4 5d3 6s1 220.431 Hf_pv 10 5p6 5d3 6s1 220.431 Hf_sv 12 5s2 5p6 5d4 237.414 Ta 5 5d4 6s1 223.759 Ta_pv 11 5p6 5d4 6s1 223.759 W 6 5d5 6s1 223.126 W_sv 14 5s2 5p6 5d5 6s1 223.126 Re 7 5d6 6s1 226.25 Re_pv 13 5p6 5d6 6s1 226.25 Os 8 5d7 6s1 228.023 Os_pv 14 5p6 5d7 6s1 228.023 Ir 9 5d8 6s1 210.837 Pt 10 5d9 6s1 230.228 Pt_pv 16 5p6 5d9 6s1 294.53 Au 11 5d10 6s1 229.869 Hg 12 5d10 6s2 233.142 Tl 3 6s2 6p1 90.239 Tl_d 13 5d10 6s2 6p1 237.001 Pb 4 6s2 6p2 98.039 Pb_d 14 5d10 6s2 6p2 237.817 Bi 5 6s2 6p3 105.071 Bi_d 15 5d10 6s2 6p3 242.856 Po 6 6s2 6p4 159.801 Po_d 16 5d10 6s2 6p4 264.606 At 7 6s2 6p5 161.481 Rn 8 6s2 6p6 152.086 Fr_sv 9 6s2 6p6 7s1 214.489 Ra_sv 10 6s2 6p6 7s2 237.216 Ac 11 5f0.0001 6s2 6p6 6d0.9999 7s2 170.048 Th 12 5f1 6s2 6p6 6d1 7s2 247.389 Th_s 10 5f1 6p6 6d1 7s2 169.575 Pa 13 5f1 6s2 6p6 6d2 7s2 252.31 Pa_s 11 5f1 6p6 6d2 7s2 193.642 U 14 5f2 6s2 6p6 6d2 7s2 252.603 U_s 14 5f2 6s2 6p6 6d2 7s2 209.218 Np 15 5f3 6s2 6p6 6d2 7s2 254.349 Np_s 15 5f3 6s2 6p6 6d2 7s2 213.932 Pu 16 5f4 6s2 6p6 6d2 7s2 254.436 Pu_s 16 5f4 6s2 6p6 6d2 7s2 211.493 Am 17 5f5 6s2 6p6 6d2 7s2 255.953 Cm 18 5f6 6s2 6p6 6d2 7s2 258.027
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 250.0 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 478.896 He_AE 2 1s2 2135.871 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 499.034 Be 2 2s1.99 2p0.01 247.543 Be_sv 4 1s2 2s1.99 2p0.01 308.768 B 3 2s2 2p1 318.614 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.245 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 700.0 C_s 4 2s2 2p2 273.911 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 700.0 N_s 5 2s2 2p3 279.692 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 700.0 O_s 6 2s2 2p4 282.853 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 772.626 F_s 7 2s2 2p5 289.837 Ne 8 2s2 2p6 343.606 Na 1 3s1 101.968 Na_pv 7 2p6 3s1 259.561 Na_sv 9 2s2 2p6 3s1 645.64 Mg 2 3s2 200.0 Mg_pv 8 2p6 3s2 403.929 Mg_sv 10 2s2 2p6 3s2 495.223 Al 3 3s2 3p1 240.3 Si 4 3s2 3p2 245.345 P 5 3s2 3p3 255.04 P_h 5 3s2 3p3 390.202 S 6 3s2 3p4 258.689 S_h 6 3s2 3p4 402.436 Cl 7 3s2 3p5 262.472 Cl_h 7 3s2 3p5 409.136 Ar 8 3s2 3p6 266.408 K_pv 7 3p6 4s1 116.731 K_sv 9 3s2 3p6 4s1 259.264 Ca_pv 8 3p6 4s2 119.559 Ca_sv 10 3s2 3p6 4s2 266.622 Sc 3 3d2 4s1 154.763 Sc_sv 11 3s2 3p6 3d2 4s1 222.66 Ti 4 3d3 4s1 178.33 Ti_pv 10 3p6 3d3 4s1 222.335 Ti_sv 12 3s2 3p6 3d3 4s1 274.61 V 5 3d4 4s1 192.543 V_pv 11 3p6 3d4 4s1 263.673 V_sv 13 3s2 3p6 3d4 4s1 263.673 Cr 6 3d5 4s1 227.08 Cr_pv 12 3p6 3d5 4s1 265.681 Cr_sv 14 3s2 3p6 3d5 4s1 395.471 Mn 7 3d6 4s1 269.864 Mn_pv 13 3p6 3d6 4s1 269.864 Mn_sv 15 3s2 3p6 3d6 4s1 387.187 Fe 8 3d7 4s1 267.882 Fe_pv 14 3p6 3d7 4s1 293.238 Fe_sv 16 3s2 3p6 3d7 4s1 390.558 Co 9 3d8 4s1 267.968 Co_pv 15 3p6 3d8 4s1 271.042 Co_sv 17 3s2 3p6 3d8 4s1 390.362 Ni 10 3d9 4s1 269.532 Ni_pv 16 3p6 3d9 4s1 367.986 Cu 11 3d10 4s1 295.446 Cu_pv 17 3p6 3d10 4s1 368.648 Zn 12 3d10 4s2 276.723 Ga 3 4s2 4p1 134.678 Ga_d 13 3d10 4s2 4p1 282.691 Ga_h 13 3d10 4s2 4p1 404.601 Ge 4 4s2 4p2 173.807 Ge_d 14 3d10 4s2 4p2 310.294 Ge_h 14 3d10 4s2 4p2 410.425 As 5 4s2 4p3 208.702 As_d 15 3d10 4s2 4p3 288.651 Se 6 4s2 4p4 211.555 Br 7 4s2 4p5 216.285 Kr 8 4s2 4p6 185.331 Rb_pv 7 4p6 4d0.001 5s0.999 121.882 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.112 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 229.353 Y_sv 11 4s2 4p6 4d2 5s1 202.626 Zr_sv 12 4s2 4p6 4d3 5s1 229.898 Nb_pv 11 4p6 4d4 5s1 208.608 Nb_sv 13 4s2 4p6 4d4 5s1 293.235 Mo 6 4d5 5s1 224.584 Mo_pv 12 4p6 4d5 5s1 224.584 Mo_sv 14 4s2 4p6 4d5 5s1 242.676 Tc 7 4d6 5s1 228.694 Tc_pv 13 4p6 4d6 5s1 263.523 Tc_sv 15 4s2 4p6 4d6 5s1 318.703 Ru 8 4d7 5s1 213.271 Ru_pv 14 4p6 4d7 5s1 240.049 Ru_sv 16 4s2 4p6 4d7 5s1 318.855 Rh 9 4d8 5s1 228.996 Rh_pv 15 4p6 4d8 5s1 247.408 Pd 10 4d9 5s1 250.925 Pd_pv 16 4p6 4d9 5s1 250.925 Ag 11 4d10 5s1 249.844 Ag_pv 17 4p6 4d10 5s1 297.865 Cd 12 4d10 5s2 274.336 In 3 5s2 5p1 95.934 In_d 13 4d10 5s2 5p1 239.211 Sn 4 5s2 5p2 103.236 Sn_d 14 4d10 5s2 5p2 241.083 Sb 5 5s2 5p3 172.069 Te 6 5s2 5p4 174.982 I 7 5s2 5p5 175.647 Xe 8 5s2 5p6 153.118 Cs_sv 9 5s2 5p6 6s1 220.318 Ba_sv 10 5s2 5p6 5d0.01 6s1.99 187.181 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.292 La_s 9 5p6 5d1 6s2 136.53 Ce 12 4f1 5s2 5p6 5d1 6s2 273.042 Ce_3 11 5s2 5p6 5d1 6s2 176.506 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.9 Pr 13 4f2 5s2 5p6 5d1 6s2 272.941 Pr_3 11 5s2 5p6 5d1 6s2 181.719 Nd 14 4f3 5s2 5p6 5d1 6s2 253.189 Nd_3 11 5s2 5p6 5d1 6s2 182.619 Pm 15 4f4 5s2 5p6 5d1 6s2 258.627 Pm_3 11 5s2 5p6 5d1 6s2 176.959 Sm 16 4f5 5s2 5p6 5d1 6s2 257.515 Sm_3 11 5s2 5p6 5d1 6s2 177.087 Eu 17 4f7 5s2 5p6 6s2 249.668 Eu_2 8 5p6 6s2 99.328 Eu_3 9 5p6 5d1 6s2 129.057 Gd 18 4f7 5s2 5p6 5d1 6s2 256.472 Gd_3 9 5p6 5d1 6s2 154.332 Tb 19 4f8 5s2 5p6 5d1 6s2 264.824 Tb_3 9 5p6 5d1 6s2 155.613 Dy 20 4f9 5s2 5p6 5d1 6s2 255.467 Dy_3 9 5p6 5d1 6s2 155.713 Ho 21 4f10 5s2 5p6 5d1 6s2 257.168 Ho_3 9 5p6 5d1 6s2 154.137 Er 22 4f11 5s2 5p6 5d1 6s2 298.116 Er_2 8 5p6 6s2 119.75 Er_3 9 5p6 5d1 6s2 155.037 Tm 23 4f12 5s2 5p6 5d1 6s2 257.42 Tm_3 9 5p6 5d1 6s2 149.221 Yb 24 4f14 5s2 5p6 6s2 253.028 Yb_2 8 5p6 6s2 112.578 Yb_3 9 5p6 5d1 6s2 188.359 Lu 25 4f14 5s2 5p6 5d1 6s2 255.695 Lu_3 9 5p6 5d1 6s2 154.992 Hf 4 5d3 6s1 220.334 Hf_pv 10 5p6 5d3 6s1 220.334 Hf_sv 12 5s2 5p6 5d4 237.444 Ta 5 5d4 6s1 223.667 Ta_pv 11 5p6 5d4 6s1 223.667 W 6 5d5 6s1 223.057 W_sv 14 5s2 5p6 5d5 6s1 223.057 Re 7 5d6 6s1 226.216 Re_pv 13 5p6 5d6 6s1 226.216 Os 8 5d7 6s1 228.022 Os_pv 14 5p6 5d7 6s1 228.022 Ir 9 5d8 6s1 210.864 Pt 10 5d9 6s1 230.283 Pt_pv 16 5p6 5d9 6s1 294.607 Au 11 5d10 6s1 229.943 Hg 12 5d10 6s2 233.204 Tl 3 6s2 6p1 90.14 Tl_d 13 5d10 6s2 6p1 237.053 Pb 4 6s2 6p2 97.973 Pb_d 14 5d10 6s2 6p2 237.835 Bi 5 6s2 6p3 105.037 Bi_d 15 5d10 6s2 6p3 242.839 Po 6 6s2 6p4 159.707 Po_d 16 5d10 6s2 6p4 264.565 At 7 6s2 6p5 161.43 Rn 8 6s2 6p6 152.121 Fr_sv 9 6s2 6p6 7s1 214.54 Ra_sv 10 6s2 6p6 7s2 237.367 Ac 11 6s2 6p6 6d1 7s2 172.351 Th 12 5f1 6s2 6p6 6d1 7s2 247.306 Th_s 10 5f1 6p6 6d1 7s2 169.363 Pa 13 5f1 6s2 6p6 6d2 7s2 252.193 Pa_s 11 5f1 6p6 6d2 7s2 193.466 U 14 5f2 6s2 6p6 6d2 7s2 252.502 U_s 14 5f2 6s2 6p6 6d2 7s2 209.23 Np 15 5f3 6s2 6p6 6d2 7s2 254.26 Np_s 15 5f3 6s2 6p6 6d2 7s2 207.713 Pu 16 5f4 6s2 6p6 6d2 7s2 254.353 Pu_s 16 5f4 6s2 6p6 6d2 7s2 207.83 Am 17 5f5 6s2 6p6 6d2 7s2 255.875 Cm 18 5f6 6s2 6p6 6d2 7s2 257.953 Cf 20 5f8 6s2 6p6 6d2 7s2 414.614
For calculations involving unoccupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_h_GW 1 1s1 700.0 He_GW 2 1s2 404.806 Li_AE_GW 3 1s2 2p1 433.253 Li_GW 1 2s1 112.417 Li_sv_GW 3 1s2 2p1 433.253 Be_GW 2 2s1.9999 2p0.001 247.951 Be_sv_GW 4 1s2 2p2 536.216 B_GW 3 2s2 2p1 318.762 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 413.992 C_h_GW 4 2s2 2p2 742.464 N_GW 5 2s2 2p3 420.681 N_GW_new 5 2s2 2p3 420.681 N_h_GW 5 2s2 2p3 755.833 N_s_GW 5 2s2 2p3 296.222 O_GW 6 2s2 2p4 414.315 O_GW_new 6 2s2 2p4 433.745 O_h_GW 6 2s2 2p4 765.442 O_s_GW 6 2s2 2p4 334.366 F_GW 7 2s2 2p5 487.335 F_GW_new 7 2s2 2p5 487.335 F_h_GW 7 2s2 2p5 847.822 Ne_GW 8 2s2 2p6 431.952 Ne_s_GW 8 2s2 2p6 317.594 Na_sv_GW 9 2s2 2p6 3p1 372.86 Mg_GW 2 3s2 126.671 Mg_pv_GW 8 2p6 3s2 403.538 Mg_sv_GW 10 2s2 2p6 3d2 430.099 Al_GW 3 3s2 3p1 240.957 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.007 Si_GW 4 3s2 3p2 245.704 Si_sv_GW 12 2s2 2p6 3s2 3p2 546.548 P_GW 5 3s2 3p3 255.155 S_GW 6 3s2 3p4 258.602 Cl_GW 7 3s2 3p5 262.25 Ar_GW 8 3s2 3p6 290.518 K_sv_GW 9 3s2 3p6 3d1 248.606 Ca_sv_GW 10 3s2 3p6 3d2 281.209 Sc_sv_GW 11 3s2 3p6 3d3 378.598 Ti_sv_GW 12 3s2 3p6 3d4 383.48 V_sv_GW 13 3s2 3p6 3d5 382.093 Cr_sv_GW 14 3s2 3p6 3d6 384.753 Mn_GW 7 3d6 4s1 278.537 Mn_sv_GW 15 3s2 3p6 3d7 384.488 Fe_GW 8 3d7 4s1 321.044 Fe_sv_GW 16 3s2 3p6 3d8 387.727 Co_GW 9 3d8 4s1 323.447 Co_sv_GW 17 3s2 3p6 3d9 387.407 Ni_GW 10 3d9 4s1 357.352 Ni_sv_GW 18 3s2 3p6 3d10 389.485 Cu_GW 11 3d10 4s1 417.032 Cu_sv_GW 19 3s2 3p6 3d10 4s1 391.702 Zn_GW 12 3d10 4s2 328.312 Zn_sv_GW 20 3s2 3p6 3d10 4s2 401.745 Ga_GW 3 4s2 4p1 134.8 Ga_d_GW 13 3d10 4s2 4p1 404.723 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 404.723 Ge_GW 4 4s2 4p2 173.969 Ge_d_GW 14 3d10 4s2 4p2 375.614 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 410.604 As_GW 5 4s2 4p3 208.87 As_sv_GW 23 3s2 3p6 3d10 4s2 4p3 415.514 Se_GW 6 4s2 4p4 211.602 Se_sv_GW 24 3s2 3p6 3d10 4s2 4p4 469.258 Br_GW 7 4s2 4p5 216.224 Br_sv_GW 25 3s2 3p6 3d10 4s2 4p5 475.88 Kr_GW 8 4s2 4p6 252.563 Rb_sv_GW 9 4s2 4p6 4d1 220.92 Sr_sv_GW 10 4s2 4p6 4d2 224.532 Y_sv_GW 11 4s2 4p6 4d3 339.94 Zr_sv_GW 12 4s2 4p6 4d4 346.437 Nb_sv_GW 13 4s2 4p6 4d5 353.857 Mo_sv_GW 14 4s2 4p6 4d6 344.65 Tc_sv_GW 15 4s2 4p6 4d7 350.798 Ru_sv_GW 16 4s2 4p6 4d8 347.881 Rh_GW 9 4d8 5s1 247.321 Rh_sv_GW 17 4s2 4p6 4d9 350.989 Pd_GW 10 4d9 5s1 250.832 Pd_sv_GW 18 4s2 4p6 4d10 355.88 Ag_GW 11 4d10 5s1 249.752 Ag_sv_GW 19 4s2 4p6 4d11 354.226 Cd_GW 12 4d10 5s2 253.99 Cd_sv_GW 20 4s2 4p6 4d10 5s2 361.653 In_d_GW 13 4d10 5s2 5p1 278.582 In_sv_GW 21 4s2 4p6 4d10 5s2 5p1 366.636 Sn_d_GW 14 4d10 5s2 5p2 260.086 Sn_sv_GW 22 4s2 4p6 4d10 5s2 5p2 368.704 Sb_GW 5 5s2 5p3 172.301 Sb_d_GW 15 4d10 5s2 5p3 263.147 Sb_sv_GW 23 4s2 4p6 4d10 5s2 5p3 372.498 Te_GW 6 5s2 5p4 175.144 Te_sv_GW 24 4s2 4p6 4d10 5s2 5p4 376.686 I_GW 7 5s2 5p5 175.712 I_sv_GW 25 4s2 4p6 4d10 5s2 5p5 381.757 Xe_GW 8 5s2 5p6 179.528 Xe_sv_GW 26 4s2 4p6 4d10 5s2 5p6 400.581 Cs_sv_GW 9 5s2 5p6 5d1 198.012 Ba_sv_GW 10 5s2 5p6 5d2 237.484 La_GW 11 4f0.2 5s2 5p6 5d0.8 6s2 313.728 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.649 Hf_sv_GW 12 5s2 5p6 5d4 282.716 Ta_sv_GW 13 5s2 5p6 5d5 285.798 W_sv_GW 14 5s2 5p6 5d6 316.943 Re_sv_GW 15 5s2 5p6 5d7 316.85 Os_sv_GW 16 5s2 5p6 5d8 319.628 Ir_sv_GW 17 5s2 5p6 5d9 319.708 Pt_GW 10 5d9 6s1 248.657 Pt_sv_GW 18 5s2 5p6 5d10 323.536 Au_GW 11 5d10 6s1 248.263 Au_sv_GW 19 5s2 5p6 5d11 306.52 Hg_sv_GW 20 5s2 5p6 5d10 6s2 311.949 Tl_d_GW 15 5s2 5d10 6s2 6p1 237.001 Tl_sv_GW 21 5s2 5p6 5d10 6s2 6p1 316.502 Pb_d_GW 16 5s2 5d10 6s2 6p2 237.793 Pb_sv_GW 22 5s2 5p6 5d10 6s2 6p2 317.138 Bi_GW 5 6s2 6p3 146.628 Bi_d_GW 17 5s2 5d10 6s2 6p3 261.89 Bi_sv_GW 23 5s2 5p6 5d10 6s2 6p3 323.502 Po_d_GW 18 5s2 5d10 6s2 6p4 267.666 Po_sv_GW 24 5s2 5p6 5d10 6s2 6p4 326.653 At_d_GW 17 5d10 6s2 6p5 266.303 At_sv_GW 25 5s2 5p6 5d10 6s2 6p5 328.597 Rn_d_GW 18 5d10 6s2 6p6 268.546 Rn_sv_GW 26 5s2 5p6 5d10 6s2 6p6 331.257
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_h_GW 1 1s1 700.0 He_GW 2 1s2 405.78 Li_AE_GW 3 1s2 2p1 433.699 Li_GW 1 2s1 112.104 Li_sv_GW 3 1s2 2p1 433.699 Be_GW 2 2s1.9999 2p0.001 247.543 Be_sv_GW 4 1s2 2p2 537.454 B_GW 3 2s2 2p1 318.614 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 413.992 C_h_GW 4 2s2 2p2 741.689 N_GW 5 2s2 2p3 420.902 N_GW_new 5 2s2 2p3 420.902 N_h_GW 5 2s2 2p3 755.582 N_s_GW 5 2s2 2p3 296.495 O_GW 6 2s2 2p4 414.635 O_GW_new 6 2s2 2p4 434.431 O_h_GW 6 2s2 2p4 765.519 O_s_GW 6 2s2 2p4 334.664 F_GW 7 2s2 2p5 487.698 F_GW_new 7 2s2 2p5 487.698 F_h_GW 7 2s2 2p5 848.626 Ne_GW 8 2s2 2p6 432.275 Ne_s_GW 8 2s2 2p6 318.26 Na_sv_GW 9 2s2 2p6 3p1 372.853 Mg_GW 2 3s2 126.143 Mg_pv_GW 8 2p6 3s2 403.929 Mg_sv_GW 10 2s2 2p6 3d2 429.893 Al_GW 3 3s2 3p1 240.3 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.109 Si_GW 4 3s2 3p2 245.345 Si_sv_GW 12 2s2 2p6 3s2 3p2 547.578 P_GW 5 3s2 3p3 255.04 S_GW 6 3s2 3p4 258.689 Cl_GW 7 3s2 3p5 262.472 Ar_GW 8 3s2 3p6 290.599 K_sv_GW 9 3s2 3p6 3d1 248.998 Ca_sv_GW 10 3s2 3p6 3d2 281.43 Sc_sv_GW 11 3s2 3p6 3d3 378.961 Ti_sv_GW 12 3s2 3p6 3d4 383.774 V_sv_GW 13 3s2 3p6 3d5 382.321 Cr_sv_GW 14 3s2 3p6 3d6 384.932 Mn_GW 7 3d6 4s1 278.466 Mn_sv_GW 15 3s2 3p6 3d7 384.627 Fe_GW 8 3d7 4s1 321.007 Fe_sv_GW 16 3s2 3p6 3d8 387.837 Co_GW 9 3d8 4s1 323.4 Co_sv_GW 17 3s2 3p6 3d9 387.491 Ni_GW 10 3d9 4s1 357.323 Ni_sv_GW 18 3s2 3p6 3d10 389.645 Cu_GW 11 3d10 4s1 417.039 Cu_sv_GW 19 3s2 3p6 3d10 4s1 391.688 Zn_GW 12 3d10 4s2 328.191 Zn_sv_GW 20 3s2 3p6 3d10 4s2 401.665 Ga_GW 3 4s2 4p1 134.678 Ga_d_GW 13 3d10 4s2 4p1 404.602 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 404.602 Ge_GW 4 4s2 4p2 173.807 Ge_d_GW 14 3d10 4s2 4p2 375.434 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 410.425 As_GW 5 4s2 4p3 208.702 As_sv_GW 23 3s2 3p6 3d10 4s2 4p3 415.313 Se_GW 6 4s2 4p4 211.555 Se_sv_GW 24 3s2 3p6 3d10 4s2 4p4 469.344 Br_GW 7 4s2 4p5 216.285 Br_sv_GW 25 3s2 3p6 3d10 4s2 4p5 475.692 Kr_GW 8 4s2 4p6 252.232 Rb_sv_GW 9 4s2 4p6 4d1 221.197 Sr_sv_GW 10 4s2 4p6 4d2 224.817 Y_sv_GW 11 4s2 4p6 4d3 339.758 Zr_sv_GW 12 4s2 4p6 4d4 346.364 Nb_sv_GW 13 4s2 4p6 4d5 353.872 Mo_sv_GW 14 4s2 4p6 4d6 344.914 Tc_sv_GW 15 4s2 4p6 4d7 351.044 Ru_sv_GW 16 4s2 4p6 4d8 348.106 Rh_GW 9 4d8 5s1 247.408 Rh_sv_GW 17 4s2 4p6 4d9 351.206 Pd_GW 10 4d9 5s1 250.925 Pd_sv_GW 18 4s2 4p6 4d10 356.093 Ag_GW 11 4d10 5s1 249.844 Ag_sv_GW 19 4s2 4p6 4d11 354.43 Cd_GW 12 4d10 5s2 254.045 Cd_sv_GW 20 4s2 4p6 4d10 5s2 361.806 In_d_GW 13 4d10 5s2 5p1 278.624 In_sv_GW 21 4s2 4p6 4d10 5s2 5p1 366.771 Sn_d_GW 14 4d10 5s2 5p2 260.066 Sn_sv_GW 22 4s2 4p6 4d10 5s2 5p2 368.778 Sb_GW 5 5s2 5p3 172.069 Sb_d_GW 15 4d10 5s2 5p3 263.1 Sb_sv_GW 23 4s2 4p6 4d10 5s2 5p3 372.491 Te_GW 6 5s2 5p4 174.982 Te_sv_GW 24 4s2 4p6 4d10 5s2 5p4 376.618 I_GW 7 5s2 5p5 175.647 I_sv_GW 25 4s2 4p6 4d10 5s2 5p5 381.674 Xe_GW 8 5s2 5p6 179.547 Xe_sv_GW 26 4s2 4p6 4d10 5s2 5p6 400.476 Cs_sv_GW 9 5s2 5p6 5d1 198.101 Ba_sv_GW 10 5s2 5p6 5d2 237.515 La_GW 11 4f0.2 5s2 5p6 5d0.8 6s2 313.688 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.625 Hf_sv_GW 12 5s2 5p6 5d4 282.964 Ta_sv_GW 13 5s2 5p6 5d5 286.008 W_sv_GW 14 5s2 5p6 5d6 317.132 Re_sv_GW 15 5s2 5p6 5d7 317.012 Os_sv_GW 16 5s2 5p6 5d8 319.773 Ir_sv_GW 17 5s2 5p6 5d9 319.843 Pt_GW 10 5d9 6s1 248.716 Pt_sv_GW 18 5s2 5p6 5d10 323.669 Au_GW 11 5d10 6s1 248.344 Au_sv_GW 19 5s2 5p6 5d11 306.658 Hg_sv_GW 20 5s2 5p6 5d10 6s2 312.028 Tl_d_GW 15 5s2 5d10 6s2 6p1 237.053 Tl_sv_GW 21 5s2 5p6 5d10 6s2 6p1 316.583 Pb_d_GW 16 5s2 5d10 6s2 6p2 237.809 Pb_sv_GW 22 5s2 5p6 5d10 6s2 6p2 317.193 Bi_GW 5 6s2 6p3 146.53 Bi_d_GW 17 5s2 5d10 6s2 6p3 261.876 Bi_sv_GW 23 5s2 5p6 5d10 6s2 6p3 323.513 Po_d_GW 18 5s2 5d10 6s2 6p4 267.847 Po_sv_GW 24 5s2 5p6 5d10 6s2 6p4 326.618 At_d_GW 17 5d10 6s2 6p5 266.251 At_sv_GW 25 5s2 5p6 5d10 6s2 6p5 328.529 Rn_d_GW 18 5d10 6s2 6p6 268.495 Rn_sv_GW 26 5s2 5p6 5d10 6s2 6p6 331.173
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:
- 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.
- For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
- HASH key added to all POTCAR files.
Mind: The C_GW_new, N_GW_new, O_GW_new, and F_GW_new POTCAR files, use the f-pseudopotential as local potential and possess d-projectors. In contrast, the C_GW, N_GW, O_GW, and F_GW POTCAR files use the d-pseudopotential as local potential and possess no d-projectors. Calculations usually converge faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW, and G_GW potentials. Whether the new potentials possess a precision advantage over the old potentials is not entirely clear. In theory, they should be more precise for correlated wavefunction calculations. However, in practice, the improvements seem modest and often do not justify the greater computational load. |
For calculations involving mainly occupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 250.0 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 477.779 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 498.387 Be 2 2s1.9999 2p0.001 247.951 Be_sv 4 1s2 2s1.9999 2p0.001 308.45 B 3 2s2 2p1 318.762 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.251 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 700.0 C_s 4 2s2 2p2 273.704 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 700.0 N_s 5 2s2 2p3 279.424 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 700.0 O_s 6 2s2 2p4 282.604 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 700.0 F_s 7 2s2 2p5 289.647 Ne 8 2s2 2p6 343.403 Na 1 3s1 101.956 Na_pv 7 2p6 3s1 259.494 Na_sv 9 2s2 2p6 3s1 644.874 Mg 2 3s1.999 3p0.001 213.415 Mg_pv 8 2p6 3s2 403.538 Mg_sv 10 2s2 2p6 3s2 473.54 Al 3 3s2 3p1 240.957 Si 4 3s2 3p2 245.704 P 5 3s2 3p3 255.155 P_h 5 3s2 3p3 390.903 S 6 3s2 3p4 258.602 S_h 6 3s2 3p4 402.84 Cl 7 3s2 3p5 262.25 Cl_h 7 3s2 3p5 409.272 Ar 8 3s2 3p6 266.101 K_pv 7 3p6 4s1 116.596 K_sv 9 3s2 3p6 4s1 259.279 Ca_pv 8 3p6 4s2 119.552 Ca_sv 10 3s2 3p6 4s2 266.727 Sc 3 3d2 4s1 155.006 Sc_sv 11 3s2 3p6 3d2 4s1 222.7 Ti 4 3d3 4s1 178.52 Ti_pv 10 3p6 3d3 4s1 222.435 Ti_sv 12 3s2 3p6 3d3 4s1 274.719 V 5 3d4 4s1 192.706 V_pv 11 3p6 3d4 4s1 263.722 V_sv 13 3s2 3p6 3d4 4s1 263.722 Cr 6 3d5 4s1 227.202 Cr_pv 12 3p6 3d5 4s1 265.753 Cr_sv 14 3s2 3p6 3d5 4s1 395.443 Mn 7 3d6 4s1 269.944 Mn_pv 13 3p6 3d6 4s1 269.944 Mn_sv 15 3s2 3p6 3d6 4s1 387.112 Fe 8 3d7 4s1 267.969 Fe_pv 14 3p6 3d7 4s1 293.303 Fe_sv 16 3s2 3p6 3d7 4s1 390.513 Co 9 3d8 4s1 268.056 Co_pv 15 3p6 3d8 4s1 270.871 Co_sv 17 3s2 3p6 3d8 4s1 390.343 Ni 10 3d9 4s1 269.618 Ni_pv 16 3p6 3d9 4s1 367.726 Cu 11 3d10 4s1 295.521 Cu_pv 17 3p6 3d10 4s1 368.406 Zn 12 3d10 4s2 276.847 Ga 3 4s2 4p1 134.8 Ga_d 13 3d10 4s2 4p1 282.829 Ga_h 13 3d10 4s2 4p1 404.723 Ge 4 4s2 4p2 173.969 Ge_d 14 3d10 4s2 4p2 310.448 Ge_h 14 3d10 4s2 4p2 410.604 As 5 4s2 4p3 208.87 As_d 15 3d10 4s2 4p3 288.762 Se 6 4s2 4p4 211.602 Br 7 4s2 4p5 216.224 Kr 8 4s2 4p6 185.392 Rb_pv 7 4p6 4d0.001 5s0.999 122.21 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.215 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 226.327 Y_sv 11 4s2 4p6 4d2 5s1 202.554 Zr_sv 12 4s2 4p6 4d3 5s1 230.037 Nb_pv 11 4p6 4d4 5s1 207.263 Nb_sv 13 4s2 4p6 4d4 5s1 293.304 Mo 6 4d5 5s1 224.535 Mo_pv 12 4p6 4d5 5s1 224.535 Mo_sv 14 4s2 4p6 4d5 5s1 236.514 Tc 7 4d6 5s1 228.636 Tc_pv 13 4p6 4d6 5s1 263.345 Tc_sv 15 4s2 4p6 4d6 5s1 318.479 Ru 8 4d7 5s1 213.221 Ru_pv 14 4p6 4d7 5s1 239.907 Ru_sv 16 4s2 4p6 4d7 5s1 318.687 Rh 9 4d8 5s1 228.926 Rh_pv 15 4p6 4d8 5s1 247.321 Pd 10 4d9 5s1 250.832 Pd_pv 16 4p6 4d9 5s1 250.832 Ag 11 4d10 5s1 249.752 Ag_pv 17 4p6 4d10 5s1 297.68 Cd 12 4d10 5s2 274.265 In 3 5s2 5p1 96.062 In_d 13 4d10 5s2 5p1 239.196 Sn 4 5s2 5p2 103.318 Sn_d 14 4d10 5s2 5p2 241.107 Sb 5 5s2 5p3 172.301 Te 6 5s2 5p4 175.144 I 7 5s2 5p5 175.712 Xe 8 5s2 5p6 153.021 Cs_sv 9 5s2 5p6 6s1 220.727 Ba_sv 10 5s2 5p6 5d0.001 6s1.999 186.981 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.044 La_s 9 4f0.0001 5p6 5d0.9999 6s2 136.594 Ce 12 4f1 5s2 5p6 5d1 6s2 273.088 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.927 Hf 4 5d3 6s1 220.431 Hf_pv 10 5p6 5d3 6s1 220.431 Hf_sv 12 5s2 5p6 5d4 237.414 Ta 5 5d4 6s1 223.759 Ta_pv 11 5p6 5d4 6s1 223.759 W 6 5d5 6s1 223.126 W_pv 12 5p6 5d5 6s1 223.126 Re 7 5d6 6s1 226.25 Re_pv 13 5p6 5d6 6s1 226.25 Os 8 5d7 6s1 228.023 Os_pv 14 5p6 5d7 6s1 228.023 Ir 9 5d8 6s1 210.837 Pt 10 5d9 6s1 230.228 Pt_pv 16 5p6 5d9 6s1 294.53 Au 11 5d10 6s1 229.869 Hg 12 5d10 6s2 233.142 Tl 3 6s2 6p1 90.239 Tl_d 13 5d10 6s2 6p1 237.001 Pb 4 6s2 6p2 98.039 Pb_d 14 5d10 6s2 6p2 237.817 Bi 5 6s2 6p3 105.071 Bi_d 15 5d10 6s2 6p3 242.856 Po 6 6s2 6p4 159.801 Po_d 16 5d10 6s2 6p4 264.606 At 7 6s2 6p5 161.481 At_d 17 5d10 6s2 6p5 266.303 Rn 8 6s2 6p6 152.086 Fr_sv 9 6s2 6p6 7s1 214.489 Ra_sv 10 6s2 6p6 7s2 237.216 Ac 11 5f0.0001 6s2 6p6 6d0.9999 7s2 170.048 Th 12 5f1 6s2 6p6 6d1 7s2 247.389 Th_s 10 5f1 6p6 6d1 7s2 169.575 Pa 13 5f1 6s2 6p6 6d2 7s2 252.31 Pa_s 11 5f1 6p6 6d2 7s2 193.642 U 14 5f2 6s2 6p6 6d2 7s2 252.603 U_s 14 5f2 6s2 6p6 6d2 7s2 209.218 Np 15 5f3 6s2 6p6 6d2 7s2 254.349 Np_s 15 5f3 6s2 6p6 6d2 7s2 213.932 Pu 16 5f4 6s2 6p6 6d2 7s2 254.436 Pu_s 16 5f4 6s2 6p6 6d2 7s2 211.493 Am 17 5f5 6s2 6p6 6d2 7s2 255.953 Cm 18 5f6 6s2 6p6 6d2 7s2 258.027
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H 1 1s1 250.0 H.25 0.25 1s0.25 250.0 H.33 0.33 1s0.33 250.0 H.42 0.42 1s0.42 250.0 H.5 0.5 1s0.5 250.0 H.58 0.58 1s0.58 250.0 H.66 0.66 1s0.66 250.0 H.75 0.75 1s0.75 250.0 H1.25 1.25 1s1.25 457.521 H1.33 1.33 1s1.33 250.0 H1.5 1.5 1s1.5 250.0 H1.66 1.66 1s1.66 250.0 H1.75 1.75 1s1.75 250.0 H_AE 1 1s1 1000.0 H_h 1 1s1 700.0 H_s 1 1s1 200.0 He 2 1s2 478.896 Li 1 2s1 140.0 Li_sv 3 1s2 2s1 499.034 Be 2 2s1.99 2p0.01 247.543 Be_sv 4 1s2 2s1.99 2p0.01 308.768 B 3 2s2 2p1 318.614 B_h 3 2s2 2p1 700.0 B_s 3 2s2 2p1 269.245 C 4 2s2 2p2 400.0 C_h 4 2s2 2p2 700.0 C_s 4 2s2 2p2 273.911 N 5 2s2 2p3 400.0 N_h 5 2s2 2p3 700.0 N_s 5 2s2 2p3 279.692 O 6 2s2 2p4 400.0 O_h 6 2s2 2p4 700.0 O_s 6 2s2 2p4 282.853 F 7 2s2 2p5 400.0 F_h 7 2s2 2p5 700.0 F_s 7 2s2 2p5 289.837 Ne 8 2s2 2p6 343.606 Na 1 3s1 101.968 Na_pv 7 2p6 3s1 259.561 Na_sv 9 2s2 2p6 3s1 645.64 Mg 2 3s2 126.143 Mg_pv 8 2p6 3s2 403.929 Mg_sv 10 2s2 2p6 3s2 495.223 Al 3 3s2 3p1 240.3 Si 4 3s2 3p2 245.345 P 5 3s2 3p3 255.04 P_h 5 3s2 3p3 390.202 S 6 3s2 3p4 258.689 S_h 6 3s2 3p4 402.436 Cl 7 3s2 3p5 262.472 Cl_h 7 3s2 3p5 409.136 Ar 8 3s2 3p6 266.408 K_pv 7 3p6 4s1 116.731 K_sv 9 3s2 3p6 4s1 259.264 Ca_pv 8 3p6 4s2 119.559 Ca_sv 10 3s2 3p6 4s2 266.622 Sc 3 3d2 4s1 154.763 Sc_sv 11 3s2 3p6 3d2 4s1 222.66 Ti 4 3d3 4s1 178.33 Ti_pv 10 3p6 3d3 4s1 222.335 Ti_sv 12 3s2 3p6 3d3 4s1 274.61 V 5 3d4 4s1 192.543 V_pv 11 3p6 3d4 4s1 263.673 V_sv 13 3s2 3p6 3d4 4s1 263.673 Cr 6 3d5 4s1 227.08 Cr_pv 12 3p6 3d5 4s1 265.681 Cr_sv 14 3s2 3p6 3d5 4s1 395.471 Mn 7 3d6 4s1 269.864 Mn_pv 13 3p6 3d6 4s1 269.864 Mn_sv 15 3s2 3p6 3d6 4s1 387.187 Fe 8 3d7 4s1 267.882 Fe_pv 14 3p6 3d7 4s1 293.238 Fe_sv 16 3s2 3p6 3d7 4s1 390.558 Co 9 3d8 4s1 267.968 Co_pv 15 3p6 3d8 4s1 271.042 Co_sv 17 3s2 3p6 3d8 4s1 390.362 Ni 10 3d9 4s1 269.532 Ni_pv 16 3p6 3d9 4s1 367.986 Cu 11 3d10 4s1 295.446 Cu_pv 17 3p6 3d10 4s1 368.648 Zn 12 3d10 4s2 276.723 Ga 3 4s2 4p1 134.678 Ga_d 13 3d10 4s2 4p1 282.691 Ga_h 13 3d10 4s2 4p1 404.601 Ge 4 4s2 4p2 173.807 Ge_d 14 3d10 4s2 4p2 310.294 Ge_h 14 3d10 4s2 4p2 410.425 As 5 4s2 4p3 208.702 As_d 15 3d10 4s2 4p3 288.651 Se 6 4s2 4p4 211.555 Br 7 4s2 4p5 216.285 Kr 8 4s2 4p6 185.331 Rb_pv 7 4p6 4d0.001 5s0.999 121.882 Rb_sv 9 4s2 4p6 4d0.001 5s0.999 220.112 Sr_sv 10 4s2 4p6 4d0.001 5s1.999 229.353 Y_sv 11 4s2 4p6 4d2 5s1 202.626 Zr_sv 12 4s2 4p6 4d3 5s1 229.898 Nb_pv 11 4p6 4d4 5s1 208.608 Nb_sv 13 4s2 4p6 4d4 5s1 293.235 Mo 6 4d5 5s1 224.584 Mo_pv 12 4p6 4d5 5s1 224.584 Mo_sv 14 4s2 4p6 4d5 5s1 242.676 Tc 7 4d6 5s1 228.694 Tc_pv 13 4p6 4d6 5s1 263.523 Tc_sv 15 4s2 4p6 4d6 5s1 318.703 Ru 8 4d7 5s1 213.271 Ru_pv 14 4p6 4d7 5s1 240.049 Ru_sv 16 4s2 4p6 4d7 5s1 318.855 Rh 9 4d8 5s1 228.996 Rh_pv 15 4p6 4d8 5s1 247.408 Pd 10 4d9 5s1 250.925 Pd_pv 16 4p6 4d9 5s1 250.925 Ag 11 4d10 5s1 249.844 Ag_pv 17 4p6 4d10 5s1 297.865 Cd 12 4d10 5s2 274.336 In 3 5s2 5p1 95.934 In_d 13 4d10 5s2 5p1 239.211 Sn 4 5s2 5p2 103.236 Sn_d 14 4d10 5s2 5p2 241.083 Sb 5 5s2 5p3 172.069 Te 6 5s2 5p4 174.982 I 7 5s2 5p5 175.647 Xe 8 5s2 5p6 153.118 Cs_sv 9 5s2 5p6 6s1 220.318 Ba_sv 10 5s2 5p6 5d0.01 6s1.99 187.181 La 11 4f0.0001 5s2 5p6 5d0.9999 6s2 219.292 La_s 9 5p6 5d1 6s2 136.53 Ce 12 4f1 5s2 5p6 5d1 6s2 273.042 Ce_3 11 5s2 5p6 5d1 6s2 176.506 Ce_h 12 4f1 5s2 5p6 5d1 6s2 299.9 Pr 13 4f2 5s2 5p6 5d1 6s2 272.941 Pr_3 11 5s2 5p6 5d1 6s2 181.719 Nd 14 4f3 5s2 5p6 5d1 6s2 253.189 Nd_3 11 5s2 5p6 5d1 6s2 182.619 Pm 15 4f4 5s2 5p6 5d1 6s2 258.627 Pm_3 11 5s2 5p6 5d1 6s2 176.959 Sm 16 4f5 5s2 5p6 5d1 6s2 257.515 Sm_3 11 5s2 5p6 5d1 6s2 177.087 Eu 17 4f7 5s2 5p6 6s2 249.668 Eu_2 8 5p6 6s2 99.328 Eu_3 9 5p6 5d1 6s2 129.057 Gd 18 4f7 5s2 5p6 5d1 6s2 256.472 Gd_3 9 5p6 5d1 6s2 154.332 Tb 19 4f8 5s2 5p6 5d1 6s2 264.824 Tb_3 9 5p6 5d1 6s2 155.613 Dy 20 4f9 5s2 5p6 5d1 6s2 255.467 Dy_3 9 5p6 5d1 6s2 155.713 Ho 21 4f10 5s2 5p6 5d1 6s2 257.168 Ho_3 9 5p6 5d1 6s2 154.137 Er 22 4f11 5s2 5p6 5d1 6s2 298.116 Er_2 8 5p6 6s2 119.75 Er_3 9 5p6 5d1 6s2 155.037 Tm 23 4f12 5s2 5p6 5d1 6s2 257.42 Tm_3 9 5p6 5d1 6s2 149.221 Yb 24 4f14 5s2 5p6 6s2 253.028 Yb_2 8 5p6 6s2 112.578 Lu 25 4f14 5s2 5p6 5d1 6s2 255.695 Lu_3 9 5p6 5d1 6s2 154.992 Hf 4 5d3 6s1 220.334 Hf_pv 10 5p6 5d3 6s1 220.334 Hf_sv 12 5s2 5p6 5d4 237.444 Ta 5 5d4 6s1 223.667 Ta_pv 11 5p6 5d4 6s1 223.667 W 6 5d5 6s1 223.057 W_pv 12 5p6 5d5 6s1 223.057 Re 7 5d6 6s1 226.216 Re_pv 13 5p6 5d6 6s1 226.216 Os 8 5d7 6s1 228.022 Os_pv 14 5p6 5d7 6s1 228.022 Ir 9 5d8 6s1 210.864 Pt 10 5d9 6s1 230.283 Pt_pv 16 5p6 5d9 6s1 294.607 Au 11 5d10 6s1 229.943 Hg 12 5d10 6s2 233.204 Tl 3 6s2 6p1 90.14 Tl_d 13 5d10 6s2 6p1 237.053 Pb 4 6s2 6p2 97.973 Pb_d 14 5d10 6s2 6p2 237.835 Bi 5 6s2 6p3 105.037 Bi_d 15 5d10 6s2 6p3 242.839 Po 6 6s2 6p4 159.707 Po_d 16 5d10 6s2 6p4 264.565 At 7 6s2 6p5 161.43 At_d 17 5d10 6s2 6p5 266.251 Rn 8 6s2 6p6 152.121 Fr_sv 9 6s2 6p6 7s1 214.54 Ra_sv 10 6s2 6p6 7s2 237.367 Ac 11 6s2 6p6 6d1 7s2 172.351 Th 12 5f1 6s2 6p6 6d1 7s2 247.306 Th_s 10 5f1 6p6 6d1 7s2 169.363 Pa 13 5f1 6s2 6p6 6d2 7s2 252.193 Pa_s 11 5f1 6p6 6d2 7s2 193.466 U 14 5f2 6s2 6p6 6d2 7s2 252.502 U_s 14 5f2 6s2 6p6 6d2 7s2 209.23 Np 15 5f3 6s2 6p6 6d2 7s2 254.26 Np_s 15 5f3 6s2 6p6 6d2 7s2 207.713 Pu 16 5f4 6s2 6p6 6d2 7s2 254.353 Pu_s 16 5f4 6s2 6p6 6d2 7s2 207.83 Am 17 5f5 6s2 6p6 6d2 7s2 255.875 Cm 18 5f6 6s2 6p6 6d2 7s2 257.953
For calculations involving unoccupied states
List of LDA potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_h_GW 1 1s1 700.0 He_GW 2 1s2 404.806 Li_AE_GW 3 1s2 2p1 433.253 Li_GW 1 2s1 112.417 Li_sv_GW 3 1s2 2p1 433.253 Be_GW 2 2s1.9999 2p0.001 247.951 Be_sv_GW 4 1s2 2p2 536.216 B_GW 3 2s2 2p1 318.762 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 413.992 N_GW 5 2s2 2p3 420.681 N_GW_new 5 2s2 2p3 420.681 N_s_GW 5 2s2 2p3 296.222 O_GW 6 2s2 2p4 414.315 O_GW_new 6 2s2 2p4 433.745 O_s_GW 6 2s2 2p4 334.366 F_GW 7 2s2 2p5 487.335 F_GW_new 7 2s2 2p5 487.335 Ne_GW 8 2s2 2p6 317.594 Ne_GW_soft 8 2s2 2p6 317.594 Na_sv_GW 9 2s2 2p6 3d1 260.372 Mg_GW 2 3s2 126.671 Mg_pv_GW 8 2p6 3s2 403.538 Mg_sv_GW 10 2s2 2p6 3d2 430.099 Al_GW 3 3s2 3p1 240.957 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.007 Si_GW 4 3s2 3p2 245.704 Si_sv_GW 12 2s2 2p6 3s2 3p2 546.548 P_GW 5 3s2 3p3 255.155 S_GW 6 3s2 3p4 258.602 Cl_GW 7 3s2 3p5 262.25 Ar_GW 8 3s2 3p6 266.101 K_sv_GW 9 3s2 3p6 3d1 248.606 Ca_sv_GW 10 3s2 3p6 3d2 281.209 Sc_sv_GW 11 3s2 3p6 3d3 284.878 Ti_sv_GW 12 3s2 3p6 3d4 285.665 V_sv_GW 13 3s2 3p6 3d5 322.537 Cr_sv_GW 14 3s2 3p6 3d6 327.752 Mn_GW 7 3d6 4s1 278.537 Mn_sv_GW 15 3s2 3p6 3d7 357.618 Fe_GW 8 3d7 4s1 321.044 Fe_sv_GW 16 3s2 3p6 3d8 364.41 Co_GW 9 3d8 4s1 323.447 Co_sv_GW 17 3s2 3p6 3d9 363.483 Ni_GW 10 3d9 4s1 357.352 Ni_sv_GW 18 3s2 3p6 3d10 413.158 Cu_GW 11 3d10 4s1 417.032 Cu_pv_GW 17 3p6 3d10 4s1 466.991 Zn_GW 12 3d10 4s2 328.312 Zn_pv_GW 18 3p6 3d10 4s2 360.353 Zn_sv_GW 20 3s2 3p6 3d12 496.249 Ga_GW 3 4s2 4p1 134.8 Ga_d_GW 13 3d10 4s2 4p1 404.723 Ga_pv_GW 19 3p6 3d10 4s2 4p1 422.753 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 503.451 Ge_GW 4 4s2 4p2 173.969 Ge_d_GW 14 3d10 4s2 4p2 310.448 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 454.654 As_GW 5 4s2 4p3 208.87 Se_GW 6 4s2 4p4 211.602 Br_GW 7 4s2 4p5 216.224 Kr_GW 8 4s2 4p6 185.392 Rb_sv_GW 9 4s2 4p6 4d1 220.92 Sr_sv_GW 10 4s2 4p6 4d2 224.532 Y_sv_GW 11 4s2 4p6 4d3 229.027 Zr_sv_GW 12 4s2 4p6 4d4 282.169 Nb_sv_GW 13 4s2 4p6 4d5 285.574 Mo_sv_GW 14 4s2 4p6 4d6 311.692 Tc_sv_GW 15 4s2 4p6 4d7 317.903 Ru_pv_GW 14 4p6 4d7 5s1 239.907 Ru_sv_GW 16 4s2 4p6 4d8 320.997 Rh_GW 9 4d8 5s1 247.321 Rh_pv_GW 15 4p6 4d8 5s1 247.321 Rh_sv_GW 17 4s2 4p6 4d9 319.891 Pd_GW 10 4d9 5s1 250.832 Ag_GW 11 4d10 5s1 249.752 Cd_GW 12 4d10 5s2 253.99 Cd_pv_GW 18 4p6 4d10 5s2 396.576 Cd_sv_GW 20 4s4 4p6 4d10 650.91 In_d_GW 13 4d10 5s2 5p1 278.582 Sn_d_GW 14 4d10 5s2 5p2 260.086 Sb_GW 5 5s2 5p3 172.301 Sb_d_GW 15 4d10 5s2 5p3 263.147 Te_GW 6 5s2 5p4 175.144 I_GW 7 5s2 5p5 175.712 Xe_GW 8 5s2 5p6 179.528 Cs_sv_GW 9 5s2 5p6 5d1 198.012 Ba_sv_GW 10 5s2 5p6 5d2 237.484 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.649 Hf_sv_GW 12 5s2 5p6 5d4 282.716 Ta_sv_GW 13 5s2 5p6 5d5 285.798 W_sv_GW 14 5s2 5p6 5d6 316.943 Re_sv_GW 15 5s2 5p6 5d7 316.85 Os_sv_GW 16 5s2 5p6 5d8 319.628 Ir_sv_GW 17 5s2 5p6 5d9 319.708 Pt_GW 10 5d9 6s1 248.657 Pt_pv_GW 16 5p6 5d9 6s1 248.657 Pt_sv_GW 18 5s2 5p6 5d10 323.536 Au_GW 11 5d10 6s1 248.263 Au_pv_GW 17 5p6 5d10 6s1 248.263 Pb_d_GW 14 5d10 6s2 6p2 237.793 Bi_GW 5 6s2 6p3 146.628 Bi_d_GW 15 5d10 6s2 6p3 242.856
List of PBE potentials Potential name Number of valence electrons Valence electron configuration ENAMX [eV] H_GW 1 1s1 300.0 H_h_GW 1 1s1 700.0 He_GW 2 1s2 405.78 Li_AE_GW 3 1s2 2p1 433.699 Li_GW 1 2s1 112.104 Li_sv_GW 3 1s2 2p1 433.699 Be_GW 2 2s1.9999 2p0.001 247.543 Be_sv_GW 4 1s2 2p2 537.454 B_GW 3 2s2 2p1 318.614 C_GW 4 2s2 2p2 413.992 C_GW_new 4 2s2 2p2 413.992 N_GW 5 2s2 2p3 420.902 N_GW_new 5 2s2 2p3 420.902 N_s_GW 5 2s2 2p3 296.495 O_GW 6 2s2 2p4 414.635 O_GW_new 6 2s2 2p4 434.431 O_s_GW 6 2s2 2p4 334.664 F_GW 7 2s2 2p5 487.698 F_GW_new 7 2s2 2p5 487.698 Ne_GW 8 2s2 2p6 318.26 Ne_GW_soft 8 2s2 2p6 318.26 Na_sv_GW 9 2s2 2p6 3d1 260.065 Mg_GW 2 3s2 126.143 Mg_pv_GW 8 2p6 3s2 403.929 Mg_sv_GW 10 2s2 2p6 3d2 429.893 Al_GW 3 3s2 3p1 240.3 Al_sv_GW 11 2s2 2p6 3s2 3p1 411.109 Si_GW 4 3s2 3p2 245.345 Si_sv_GW 12 2s2 2p6 3s2 3p2 547.578 P_GW 5 3s2 3p3 255.04 S_GW 6 3s2 3p4 258.689 Cl_GW 7 3s2 3p5 262.472 Ar_GW 8 3s2 3p6 266.408 K_sv_GW 9 3s2 3p6 3d1 248.998 Ca_sv_GW 10 3s2 3p6 3d2 281.43 Sc_sv_GW 11 3s2 3p6 3d3 285.066 Ti_sv_GW 12 3s2 3p6 3d4 285.998 V_sv_GW 13 3s2 3p6 3d5 323.07 Cr_sv_GW 14 3s2 3p6 3d6 328.282 Mn_GW 7 3d6 4s1 278.466 Mn_sv_GW 15 3s2 3p6 3d7 357.944 Fe_GW 8 3d7 4s1 321.007 Fe_sv_GW 16 3s2 3p6 3d8 364.719 Co_GW 9 3d8 4s1 323.4 Co_sv_GW 17 3s2 3p6 3d9 363.77 Ni_GW 10 3d9 4s1 357.323 Ni_sv_GW 18 3s2 3p6 3d10 413.475 Cu_GW 11 3d10 4s1 417.039 Cu_pv_GW 17 3p6 3d10 4s1 467.331 Zn_GW 12 3d10 4s2 328.191 Zn_pv_GW 18 3p6 3d10 4s2 360.246 Zn_sv_GW 20 3s2 3p6 3d12 496.604 Ga_GW 3 4s2 4p1 134.678 Ga_d_GW 13 3d10 4s2 4p1 404.602 Ga_pv_GW 19 3p6 3d10 4s2 4p1 423.002 Ga_sv_GW 21 3s2 3p6 3d10 4s2 4p1 503.418 Ge_GW 4 4s2 4p2 173.807 Ge_d_GW 14 3d10 4s2 4p2 310.294 Ge_sv_GW 22 3s2 3p6 3d10 4s2 4p2 454.489 As_GW 5 4s2 4p3 208.702 Se_GW 6 4s2 4p4 211.555 Br_GW 7 4s2 4p5 216.285 Kr_GW 8 4s2 4p6 185.331 Rb_sv_GW 9 4s2 4p6 4d1 221.197 Sr_sv_GW 10 4s2 4p6 4d2 224.817 Y_sv_GW 11 4s2 4p6 4d3 229.276 Zr_sv_GW 12 4s2 4p6 4d4 282.431 Nb_sv_GW 13 4s2 4p6 4d5 285.792 Mo_sv_GW 14 4s2 4p6 4d6 311.905 Tc_sv_GW 15 4s2 4p6 4d7 318.11 Ru_pv_GW 14 4p6 4d7 5s1 240.049 Ru_sv_GW 16 4s2 4p6 4d8 321.2 Rh_GW 9 4d8 5s1 247.408 Rh_pv_GW 15 4p6 4d8 5s1 247.408 Rh_sv_GW 17 4s2 4p6 4d9 320.091 Pd_GW 10 4d9 5s1 250.925 Ag_GW 11 4d10 5s1 249.844 Cd_GW 12 4d10 5s2 254.045 Cd_pv_GW 18 4p6 4d10 5s2 396.766 Cd_sv_GW 20 4s4 4p6 4d10 651.254 In_d_GW 13 4d10 5s2 5p1 278.624 Sn_d_GW 14 4d10 5s2 5p2 260.066 Sb_GW 5 5s2 5p3 172.069 Sb_d_GW 15 4d10 5s2 5p3 263.1 Te_GW 6 5s2 5p4 174.982 I_GW 7 5s2 5p5 175.647 Xe_GW 8 5s2 5p6 179.547 Cs_sv_GW 9 5s2 5p6 5d1 198.101 Ba_sv_GW 10 5s2 5p6 5d2 237.515 Ce_GW 12 4f1 5s2 5p6 5d1 6s2 304.625 Hf_sv_GW 12 5s2 5p6 5d4 282.964 Ta_sv_GW 13 5s2 5p6 5d5 286.008 W_sv_GW 14 5s2 5p6 5d6 317.132 Re_sv_GW 15 5s2 5p6 5d7 317.012 Os_sv_GW 16 5s2 5p6 5d8 319.773 Ir_sv_GW 17 5s2 5p6 5d9 319.843 Pt_GW 10 5d9 6s1 248.716 Pt_pv_GW 16 5p6 5d9 6s1 248.716 Pt_sv_GW 18 5s2 5p6 5d10 323.669 Au_GW 11 5d10 6s1 248.344 Au_pv_GW 17 5p6 5d10 6s1 248.344 Pb_d_GW 14 5d10 6s2 6p2 237.809 Bi_GW 5 6s2 6p3 146.53 Bi_d_GW 15 5d10 6s2 6p3 242.839
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).
For calculations involving mainly occupied states
List of LDA potentials Potential name Number of valence electrons ENAMX [eV] Free 0 250.0 H 1 250.0 H.25 0.25 419.126 H.33 0.33 250.0 H.5 0.5 250.0 H.66 0.66 250.477 H.75 0.75 250.0 H1.25 1.25 250.0 H1.33 1.33 458.665 H1.5 1.5 250.0 H1.66 1.66 467.584 H1.75 1.75 469.843 H_AE 1 1000.0 H_h 1 700.0 He 2 477.779 Li 1 140.0 Li_sv 3 498.387 Li_sv_old 3 270.99 Be 2 247.951 Be_sv 4 308.45 B 3 318.762 B_h 3 700.0 B_s 3 250.0 C 4 400.0 C_d 4 413.992 C_f_AE 6 840.525 C_h 4 700.0 C_local 4 1047.306 C_s 4 250.0 N 5 400.0 N_h 5 700.0 N_s 5 250.0 O 6 400.0 O_h 6 700.0 O_s 6 282.604 F 7 400.0 F_h 7 700.0 F_s 7 250.0 Ne 8 343.403 Ne_AE 10 2744.212 Na 1 101.956 Na_pv 7 259.494 Na_sv 9 700.0 Mg 2 210.674 Mg_pv 8 403.538 Mg_pv.old 8 265.566 Mg_sv 10 473.54 Al 3 240.957 Al_pv 9 370.394 Al_s 3 135.119 Si 4 245.704 Si_h 4 339.353 Si_nopc 4 245.704 P 5 270.0 P_h 5 390.903 S 6 280.0 S_h 6 402.84 Cl 7 280.0 Cl_h 7 409.272 Cl_h_new 7 409.272 Ar 8 266.101 K 7 116.596 K_pv 7 116.596 K_sv 9 259.279 Ca_pv 8 150.0 Ca_sv 10 266.727 Sc 3 155.006 Sc_sv 11 222.7 Ti 4 178.52 Ti_pv 10 222.435 Ti_s 2 141.437 Ti_sv 12 274.719 Ti_sv_new 12 274.719 V 5 192.706 V_pv 11 263.722 V_sv 13 263.722 Cr 6 227.202 Cr_pv 12 265.753 Mn 7 269.944 Mn_pv 13 269.944 Fe 8 267.969 Fe_pv 14 293.303 Fe_sv 16 390.513 Co 9 268.056 Co_pv 15 415.593 Ni 10 269.618 Ni_h 10 357.352 Ni_pv 16 367.726 Cu 11 273.298 Cu_new 11 295.521 Cu_pv 17 368.406 Zn 12 276.847 Zn_pv 18 376.385 Zn_sv_LDApU 20 725.781 Ga 3 134.8 Ga_NC2 3 513.106 Ga_d 13 282.829 Ga_h 13 404.723 Ga_s 3 87.077 Ge 4 173.969 Ge_d 14 310.448 Ge_h 14 410.604 As 5 208.87 As_NC2 5 342.549 As_d 15 288.762 Se 6 211.602 Br 7 216.224 Kr 8 185.392 Rb_pv 7 122.21 Rb_sv 9 220.215 Sr_sv 10 226.327 Y_sv 11 211.836 Zr 4 145.4 Zr_sv 12 230.037 Zr_sv_new 12 230.037 Nb_pv 11 207.263 Nb_sv 13 293.304 Mo 6 224.535 Mo_pv 12 224.535 Mo_pv_new 12 224.535 Mo_sv 14 236.514 Tc 7 228.636 Tc_new 7 228.636 Tc_pv 13 228.636 Tc_pv_new 13 263.345 Ru 8 213.221 Ru_new 8 213.221 Ru_pv 14 230.359 Ru_pv_new 14 239.907 Rh 9 228.926 Rh_new 9 228.926 Rh_pv 15 271.355 Rh_pv_new 15 247.321 Pd 10 250.832 Pd_new 10 250.832 Pd_pv 16 270.984 Pd_pv_new 16 250.832 Ag 11 249.752 Ag_new 11 249.752 Cd 12 274.265 In 3 96.062 In_d 13 239.196 In_pv 19 241.124 Sn 4 103.318 Sn_d 14 241.107 Sb 5 172.301 Sb_ 5 172.301 Te 6 175.144 Te_rel 6 175.141 I 7 175.712 Xe 8 153.021 Cs_sv 9 220.727 Ba_sv 10 186.981 La 11 219.044 La_s 9 136.594 Ce 12 299.927 Ce_h 12 299.927 Ce_s 10 173.613 Hf 4 220.431 Hf_pv 10 220.431 Hf_sv 12 237.414 Ta 5 223.759 Ta_pv 11 223.759 W 6 223.126 W_pv 12 223.126 Re 7 226.25 Re_pv 13 226.25 Os 8 228.023 Os_pv 14 228.023 Ir 9 210.837 Pt 10 230.228 Pt_new 10 230.228 Au 11 229.869 Au_new 11 229.869 Hg 12 233.142 Tl 3 90.239 Tl_d 13 237.001 Pb 4 98.039 Pb_d 14 237.817 Pb_dr 4 98.041 Bi 5 105.071 Bi_d 15 242.856 Bi_pv 21 309.184 Po 6 159.801 Po_d 16 264.606 At 7 161.481 At_d 17 266.303 Rn 8 152.086 Fr_sv 9 214.489 Ra_sv 10 237.216 Ac 11 170.048 Ac_s 9 119.996 Th 12 247.389 Th_s 10 169.575 Pa 13 252.31 Pa_s 11 193.642 U 14 252.603 U_s 14 209.218 Np 15 254.349 Np_s 15 213.932 Pu 16 254.436 Pu_s 16 211.493
List of PBE potentials Potential name Number of valence electrons ENAMX [eV] H 1 250.0 H.5 0.5 250.0 H.75 0.75 250.0 H1.25 1.25 250.0 H1.5 1.5 250.0 H_h 1 700.0 He 2 478.896 Li 1 140.0 Li_sv 3 499.034 Li_sv2 3 555.106 Be 2 247.544 Be_sv 4 308.75 B 3 318.606 B_h 3 700.0 B_s 3 269.245 C 4 400.0 C_d 4 413.992 C_h 4 700.0 C_h_nr 4 741.684 C_s 4 273.901 runelements 4 400.0 N 5 400.0 N_h 5 700.0 N_s 5 279.68 N_vs 5 279.68 O 6 400.0 O_h 6 700.0 O_s 6 282.841 O_sv 8 1421.493 F 7 400.0 F_h 7 700.0 F_s 7 289.825 Ne 8 343.606 Na 1 101.968 Na_pv 7 259.561 Na_sv 9 700.0 Mg 2 210.012 Mg_new 2 126.143 Mg_pv 8 403.929 Mg_pv.old 8 265.574 Mg_sv 10 495.223 Al 3 240.3 Si 4 245.345 Si_h 4 380.146 Si_h_old 4 380.146 Si_nopc 4 245.345 runelements_PBE0 4 245.345 P 5 270.0 P_h 5 390.202 S 6 280.0 S_h 6 402.436 Cl 7 280.0 Cl_h 7 409.136 Ar 8 266.393 K_pv 7 116.731 K_sv 9 259.216 Ca 2 102.755 Ca_pv 8 119.554 Ca_sv 10 266.586 Sc 3 154.763 Sc_sv 11 222.664 Sc_sv_h 11 380.696 Ti 4 178.33 Ti_pv 10 222.338 Ti_sv 12 274.574 Ti_sv_h 12 388.698 Ti_sv_new 12 274.61 Ti_sv_new2 12 274.61 runelements2 12 863.342 V 5 192.543 V_pv 11 263.675 V_sv 13 263.675 V_sv_h 13 390.664 V_sv_new 13 263.673 Cr 6 227.082 Cr_pv 12 265.683 Cr_pv_new 12 265.681 Cr_sv 14 395.471 Cr_sv_new 14 395.471 Mn 7 269.865 Mn_pv 13 269.865 Mn_pv_new 13 269.864 Mn_sv 15 387.187 Fe 8 267.883 Fe_pv 14 293.238 Fe_pv_new 14 293.238 Fe_sv 16 390.558 Fe_sv_h 16 547.365 Co 9 267.969 Co_new 9 267.968 Co_sv 17 390.362 Ni 10 269.533 Ni_new 10 269.532 Ni_pv 16 367.945 Cu 11 273.214 Cu_f 11 295.446 Cu_new 11 295.446 Cu_pv 17 368.605 Cu_pvf 17 368.648 Zn 12 276.727 Zn_pv 18 376.607 Ga 3 134.678 Ga_d 13 282.697 Ga_h 13 404.601 Ga_s 3 83.836 Ge 4 173.807 Ge_d 14 310.294 Ge_d3 14 226.106 Ge_h 14 410.425 As 5 208.68 As_d 15 288.651 Se 6 211.534 Br 7 216.264 Kr 8 185.26 Rb_pv 7 121.919 Rb_sv 9 220.022 Sr_sv 10 229.282 Y_sv 11 211.641 Zr 4 154.632 Zr_sv 12 229.839 Zr_sv_new 12 229.898 Nb_pv 11 208.608 Nb_sv 13 293.235 Nb_sv_new 13 293.235 Mo 6 224.584 Mo_pv 12 224.584 Mo_pv_new 12 224.584 Mo_sv 14 242.676 Tc 7 228.694 Tc_new 7 228.694 Tc_pv 13 228.699 Tc_pv_new 13 263.523 Ru 8 213.276 Ru_new 8 213.271 Ru_pv 14 230.429 Ru_pv_new 14 240.049 Ru_sv 16 318.855 Rh 9 229.0 Rh_new 9 228.996 Rh_pv 15 271.47 Rh_pv_new 15 247.408 Pd 10 250.925 Pd_new 10 250.925 Pd_pv 16 271.098 Pd_pv_new 16 250.925 Pd_vnew 10 250.925 Ag 11 249.846 Ag_new 11 249.844 Ag_pv 17 297.865 Cd 12 274.342 In 3 95.934 In_d 13 239.218 Sn 4 103.236 Sn_d 14 241.09 Sb 5 172.037 Te 6 174.982 Te_rel 6 174.979 I 7 175.647 Xe 8 153.098 Cs_sv 9 220.318 Ba_sv 10 187.21 La 11 219.313 La_s 9 136.552 Ce 12 273.042 Ce_3 11 181.286 Ce_h 12 299.9 Pr 13 272.941 Pr_3 11 182.312 Nd 14 253.189 Nd_3 11 182.546 Pm 15 258.627 Pm_3 11 183.908 Sm 16 257.515 Sm_3 11 177.087 Eu 17 249.668 Eu_2 8 99.304 Eu_3 9 129.057 Gd 18 256.472 Gd_3 9 154.348 Tb 19 264.824 Tb_3 9 155.628 Dy 20 255.467 Dy_3 9 155.729 Ho 21 257.168 Ho_3 9 154.153 Er 22 298.116 Er_2 8 119.75 Er_3 9 155.053 Tm 23 257.419 Tm_3 9 149.221 Yb 24 253.028 Yb_2 8 112.543 Yb_2_n 10 144.685 Lu 25 255.695 Lu_3 9 155.009 Hf 4 220.333 Hf_pv 10 220.342 Hf_sv 12 237.444 Ta 5 223.667 Ta_pv 11 223.675 W 6 223.057 W_pv 12 223.065 W_pv_new 12 223.057 Re 7 226.216 Re_pv 13 226.223 Os 8 228.022 Os_pv 14 228.022 Ir 9 210.87 Pt 10 230.283 Pt_ZORA 10 230.281 Pt_new 10 230.283 Pt_pv 16 294.607 Pt_pv_ZORA 16 294.604 Au 11 229.948 Au_new 11 229.943 Hg 12 233.214 Tl 3 90.14 Tl_d 13 237.063 Pb 4 97.973 Pb_d 14 237.846 Pb_d_rel 14 237.809 Pb_d_rel2 14 237.809 Bi 5 105.037 Bi_d 15 242.851 Bi_pv 21 309.187 Po 6 159.707 Po_d 16 264.565 At 7 161.43 At_d 17 266.251 Rn 8 152.121 Fr_sv 9 214.54 Ra_sv 10 237.367 Ac 11 172.237 Th 12 247.449 Th_s 10 169.492 Pa 13 252.316 Pa_s 11 193.576 U 14 252.616 U_s 14 209.069 Np 15 254.369 Np_s 15 210.851 Pu 16 254.458 Pu_h 16 444.783 Pu_s 16 211.344 Am 17 255.875
List of PW91 potentials Potential name Number of valence electrons ENAMX [eV] H 1 250.0 H.5 0.5 250.0 H.75 0.75 250.0 H1.25 1.25 250.0 H1.5 1.5 250.0 H_h 1 700.0 He 2 400.0 Li 1 140.0 Li_sv 3 271.798 Be 2 300.0 Be_sv 4 308.815 B 3 318.644 B_h 3 700.0 B_s 3 250.0 C 4 400.0 C_h 4 700.0 C_s 4 273.894 N 5 400.0 N_h 5 700.0 N_s 5 250.0 O 6 400.0 O_h 6 700.0 O_s 6 250.0 F 7 400.0 F_h 7 700.0 F_s 7 250.0 Ne 8 343.681 Na 1 81.389 Na_pv 7 300.0 Na_sv 9 700.0 Mg 2 210.083 Mg_pv 8 265.602 Al 3 240.437 Al_h 3 295.008 Si 4 245.435 Si_h 4 380.358 P 5 270.0 P_h 5 390.361 S 6 280.0 S_h 6 402.548 Cl 7 280.0 Cl_h 7 409.2 Ar 8 266.356 K_pv 7 150.0 K_sv 9 259.333 Ca 2 102.811 Ca_pv 8 150.0 Ca_sv 10 290.424 Sc 3 154.804 Sc_sv 11 222.696 Ti 4 178.367 Ti_pv 10 222.364 Ti_sv 12 274.616 V 5 192.578 V_pv 11 263.695 V_sv 13 263.695 Cr 6 227.109 Cr_pv 12 265.704 Mn 7 269.887 Mn_pv 13 269.887 Fe 8 267.907 Fe_pv 14 293.258 Fe_sv 16 390.561 Co 9 267.995 Ni 10 269.561 Ni_pv 16 367.921 Cu 11 273.246 Cu_pv 17 368.583 Zn 12 276.749 Ga 3 134.733 Ga_d 13 282.718 Ga_h 13 404.633 Ge 4 173.845 Ge_d 14 287.594 Ge_h 14 410.475 As 5 208.733 Se 6 211.557 Br 7 216.262 Kr 8 185.301 Rb_pv 7 121.969 Rb_sv 9 220.155 Sr_sv 10 226.196 Y_sv 11 211.698 Zr 4 154.655 Zr_sv 12 229.898 Nb_pv 11 207.286 Nb_sv 13 293.199 Mo 6 224.58 Mo_pv 12 224.58 Tc 7 228.688 Tc_pv 13 228.688 Ru 8 213.271 Ru_pv 14 230.419 Ru_sv 16 325.765 Rh 9 228.993 Rh_pv 15 271.449 Pd 10 250.918 Pd_pv 16 350.0 Ag 11 249.842 Cd 12 274.325 In 3 95.997 In_d 13 239.209 Sn 4 103.267 Sn_d 14 241.09 Sb 5 172.1 Te 6 174.996 I 7 175.639 Xe 8 153.081 Cs_sv 9 220.143 Ba_sv 10 187.204 La 11 219.271 La_s 9 136.553 Ce 12 300.014 Ce_3 11 181.336 Ce_s 10 169.178 Pr 13 252.521 Pr_3 11 181.693 Nd 14 253.289 Nd_3 11 182.593 Pm 15 258.471 Pm_3 11 183.955 Sm 16 255.347 Sm_2 10 183.22 Sm_3 11 184.729 Eu 17 249.776 Eu_2 8 99.303 Gd 18 256.563 Gd_3 9 154.375 Tb_3 9 155.659 Dy_3 9 155.765 Ho_3 9 154.194 Er_3 9 155.099 Tm 23 257.516 Tm_3 9 154.002 Yb 24 291.902 Yb_2 8 112.547 Lu_3 9 155.066 Hf 4 220.361 Hf_pv 10 220.361 Ta 5 223.688 Ta_pv 11 223.688 W 6 223.072 W_pv 12 223.072 Re 7 226.223 Re_pv 13 226.223 Os 8 228.022 Os_pv 14 228.022 Ir 9 210.865 Pt 10 230.277 Au 11 229.938 Hg 12 233.196 Tl 3 90.216 Tl_d 13 237.04 Pb 4 98.004 Pb_d 14 237.829 Bi 5 105.043 Bi_d 15 242.843 Ac 11 169.923 Ac_s 9 119.913 Th 12 247.429 Th_s 10 169.492 Pa 13 252.303 Pa_s 11 193.575 U 14 252.603 U_s 14 209.102 Np 15 254.354 Np_s 15 210.883 Pu 16 254.444 Pu_s 16 211.377
For calculations involving unoccupied states
List of LDA potentials Potential name Number of valence electrons ENAMX [eV] H_GW 1 400.725 H_h_GW 1 822.759 H_nc_GW 1 1000.0 He_GW 2 404.806 Li_AE_GW 3 433.253 Li_AE_GW2 3 509.283 Li_GW 1 112.417 Li_sv_GW 3 433.253 Li_sv_GW_ 3 433.253 Be_AE_GW 4 536.216 Be_GW 2 247.951 B_GW 3 318.762 C_GW 4 413.992 C_f_GW 4 742.464 C_h_GW 4 742.464 C_nc_GW 4 1261.234 N_GW 5 420.681 N_s_GW 5 296.222 O_GW 6 414.315 O_h_GW 6 765.442 O_s_GW 6 300.418 F_GW 7 487.335 F_d_GW 7 487.335 F_h_GW 7 772.351 Ne_GW 8 400.0 Ne_GW2 8 317.594 Na_GW 1 81.642 Na_pv_GW 7 259.494 Na_sv_GW 9 260.372 Mg_GW 2 126.671 Mg_pv_GW 8 403.538 Mg_pv_parsv_GW 8 454.933 Mg_sv_GW 10 473.54 Al_d_GW 3 240.957 Al_sv_GW 11 411.007 Si_d_GW 4 245.704 Si_d_GW_nr 4 245.702 Si_f_GW 4 245.704 Si_sv_GW 12 546.548 Si_sv_GW_ 12 475.15 Si_sv_GW__ 12 546.548 Si_sv_GW_nr 12 475.153 P_d_GW 5 255.155 S_d_GW 6 258.602 Cl_d_GW 7 262.25 Ar_GW 8 266.101 Ti_sv_GW 12 312.205 Mn_GW 7 278.537 Mn_pv_GW 13 352.359 Mn_sv_GW 15 357.618 Fe_GW 8 321.044 Fe_pv_GW 14 365.183 Fe_sv_GW 16 402.658 Fe_sv_GW_f 16 443.614 Co_GW 9 323.447 Co_pv_GW 15 364.275 Co_sv_GW 17 363.483 Ni_GW 10 357.352 Ni_pv_GW 16 367.726 Ni_sv_GW 18 485.721 Cu_GW 11 417.032 Cu_GW_h 11 971.8 Cu_pv_GW 17 466.991 Zn_GW 12 360.353 Zn_GW.old 12 401.745 Zn_GW2 12 556.955 Zn_pv_GW 18 401.745 Zn_pv_GW.old 18 499.462 Zn_sv_GW 20 499.462 Zn_sv_GW.old 20 1708.968 Zn_sv_GW_ 20 499.462 Ga_GW 3 134.8 Ga_d_GW 13 369.987 Ga_d_GW.old 13 333.963 Ga_pv_GW 19 422.752 Ga_pv_GW.nrel 19 422.391 Ga_pv_GW.old 19 449.579 Ga_sv_GW 21 503.451 Ga_sv_GW.old 21 449.579 Ga_sv_GW2 21 642.887 Ge_GW 4 173.969 Ge_d_GW 14 310.448 As_GW 5 208.87 As_GW_n 5 208.87 As_d2_GW 15 752.859 As_d_GW 15 863.991 Se_GW 6 211.602 Kr_GW 8 185.392 Zr_sv_GW 12 307.802 Ru_GW 8 230.359 Ru_f_GW 8 268.875 Ru_pv_GW 14 239.907 Rh_GW 9 247.321 Rh_f_GW 9 247.321 Rh_pv_GW 15 247.321 Pd_GW 10 250.832 Pd_f_GW 10 250.832 Ag_GW 11 249.752 Ag_f_GW 11 249.752 Cd_GW 12 361.653 Cd_GW.old 12 274.265 Cd_f_GW 12 217.846 Cd_pv_GW 18 396.576 Cd_sv_GW 20 650.91 In_d_GW 13 278.582 Sn_GW 4 103.318 Sb_GW 5 172.301 Sb_d_GW 15 263.147 Te_GW 6 175.144 Xe_GW 8 179.528 Hf_sv_GW 12 296.646 Pt_f_GW 10 248.657 Pb_d_GW 14 237.793 Bi_d_GW 15 242.856
List of PBE potentials Potential name Number of valence electrons ENAMX [eV] C_GW 4 413.992 N_s_GW 5 296.495 O_GW 6 414.635 O_s_GW 6 300.688 F_d_GW 7 487.698 Mg_pv_GW 8 403.929 Si_d_GW 4 245.345 Si_d_GW_nr 4 245.338 Si_pv_GW 10 475.096 Si_sv_GW 12 475.096 Si_sv_GW_nr 12 475.101 Ti_sv_GW 12 312.571 Ga_d_GW 13 369.848 Ga_sv_GW 21 503.418 Ge_d_GW 14 310.294 Ge_d_GW2 14 339.13 Ge_d_GW_ref 14 572.01 As_GW 5 208.702 As_d_GW 15 346.172 Se_GW 6 211.555 Zr_sv_GW 12 307.836 Sn_GW 4 103.236 Eu_GW 17 603.254 Hf_sv_GW 12 317.394
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 LDA potentials Potential name Number of valence electrons ENAMX [eV] H.75 0.75 200.0 H1.25 1.25 200.0 H_200eV 1 200.0 H_soft 1 150.0 Li 1 76.427 Li_h 1 200.0 Li_pv 1 200.0 Be 2 251.805 B 3 257.148 B_s 3 207.526 C 4 286.567 C_s 4 211.061 N 5 347.853 N_s 5 224.546 O 6 395.7 O_s 6 269.946 F 7 424.54 F_s 7 272.497 Ne 8 359.508 Na 1 49.003 Na_h 1 165.481 Na_pv 7 216.702 Mg 2 106.255 Mg_h 2 250.0 Mg_pv 8 366.368 Al 3 129.206 Al_h 3 250.0 Si 4 150.544 Si_h 4 300.0 P 5 173.366 S 6 197.787 Cl 7 219.242 Ar 8 215.808 K 1 70.923 K_pv 7 146.685 K_s 1 35.993 Ca 2 104.743 Ca_pv 8 400.0 Sc 3 150.21 Sc_pv 9 178.616 Ti 4 181.353 Ti_pv 10 222.444 V 5 211.721 V_pv 11 263.722 Cr 6 227.21 Mn 7 227.24 Mn_pv 13 227.24 Fe 8 237.587 Co 9 236.542 Ni 10 241.683 Cu 11 233.781 Zn 12 209.61 Ga 3 129.849 Ga_d 13 213.675 Ge 4 139.215 As 5 144.267 Se 6 155.091 Br 7 165.656 Kr 8 167.754 Rb 1 63.553 Rb_pv 7 122.21 Rb_s 1 31.936 Sr 2 85.927 Sr_pv 8 119.124 Y 3 119.285 Y_pv 9 119.285 Zr 4 149.994 Zr_pv 10 149.994 Nb 5 174.786 Nb_pv 11 174.786 Mo 6 186.479 Mo_pv 12 186.479 Tc 7 195.876 Ru 8 203.565 Rh 9 205.46 Pd 10 198.955 Ag 11 180.602 Cd 12 167.891 In 3 91.885 In_d 13 151.593 Sn 4 106.396 Sn_d 14 175.475 Sb 5 106.592 Te 6 114.866 I 7 122.098 Xe 8 124.672 Cs 1 47.984 Cs_pv 7 106.139 Ba_pv 8 101.184 Hf 4 149.521 W 6 188.254 Re 7 193.9 Os 8 201.567 Ir 9 198.239 Pt 10 191.383 Au 11 179.692 Hg 12 158.977 Tl_d 13 177.499 Bi 5 99.087 Pb 4 88.444 Pb_d 14 144.342 Bi_d 15 242.856
List of PW91 potentials Potential name Number of valence electrons ENAMX [eV] H_200eV 1 200.0 H_soft 1 150.0 Li 1 76.254 Li_h 1 250.0 Li_pv 1 250.0 Be 2 251.408 B 3 257.17 B_s 3 207.644 C 4 286.744 C_s 4 211.293 N 5 348.097 N_s 5 224.806 O 6 395.994 O_s 6 270.222 F 7 424.865 F_s 7 272.744 Ne 8 359.508 Na 1 48.686 Na_h 1 165.08 Na_pv 7 300.769 Mg 2 106.148 Mg_h 2 250.0 Mg_pv 8 365.887 Al 3 129.208 Al_h 3 250.0 Si 4 150.615 Si_h 4 300.0 P 5 173.498 S 6 197.97 Cl 7 219.471 Ar 8 215.808 K 1 70.923 K_pv 7 140.0 Ca 2 104.434 Ca_pv 8 300.0 Sc 3 150.002 Sc_pv 9 178.471 Ti 4 181.203 Ti_pv 10 222.373 V 5 211.612 V_pv 11 243.767 Cr 6 227.117 Mn 7 227.152 Fe 8 237.51 Co 9 236.473 Ni 10 241.622 Cu 11 233.729 Zn 12 209.545 Ga 3 129.795 Ga_d 13 213.598 Ge 4 139.187 As 5 144.302 Se 6 155.175 Br 7 165.786 Kr 8 167.754 Rb 1 63.093 Rb_pv 7 121.987 Sr 2 85.674 Sr_pv 8 118.811 Y 3 119.149 Y_pv 9 119.149 Zr 4 149.928 Zr_pv 10 149.927 Nb 5 174.766 Nb_pv 11 174.766 Mo 6 186.486 Mo_pv 12 186.486 Tc 7 195.904 Ru 8 203.611 Rh 9 205.518 Pd 10 199.02 Ag 11 180.67 Cd 12 167.929 In 3 91.829 In_d 13 151.604 Sn 4 106.334 Sn_d 14 175.467 Sb 5 106.59 Te 6 114.902 I 7 122.175 Xe 8 124.672 Cs 1 47.697 Cs_pv 7 101.438 Ba_pv 8 99.451 Hf 4 149.377 Ta 5 174.569 W 6 188.192 Re 7 193.873 Os 8 201.569 Ir 9 198.27 Pt 10 191.44 Au 11 179.77 Hg 12 159.06 Tl_d 13 177.536 Bi 5 99.073 Pb 4 88.425 Pb_d 14 144.354
Related tags and sections
Pseudopotentials, POTCAR, Pseudopotential basics, Projector-augmented-wave formalism, <--Construction:Choosing pseudopotentials