Available pseudopotentials: Difference between revisions

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             | Cm || 18 || <math>5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 257.953
             | Cm || 18 || <math>5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 257.953
             |}
             |}
:{| class="wikitable sortable mw-collapsible mw-collapsed"
:{| class="wikitable sortable mw-collapsible mw-collapsed"
| colspan="4" style="text-align:center"| List of LDA potentials
| colspan="4" style="text-align:center"| List of LDA potentials
Line 3,379: Line 3,377:
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
|-
|-
|}
            | H_GW || 1 || <math>1s^{1}</math> || 300.0
 
            |-
            | H_h_GW || 1 || <math>1s^{1}</math> || 700.0
            |-
            | He_GW || 2 || <math>1s^{2}</math> || 405.78
            |-
            | Li_AE_GW || 3 || <math>1s^{2} 2p^{1}</math> || 433.699
            |-
            | Li_GW || 1 || <math>2s^{1}</math> || 112.104
            |-
            | Li_sv_GW || 3 || <math>1s^{2} 2p^{1}</math> || 433.699
            |-
            | Be_GW || 2 || <math>2s^{1.9999} 2p^{0.001}</math> || 247.543
            |-
            | Be_sv_GW || 4 || <math>1s^{2} 2p^{2}</math> || 537.454
            |-
            | B_GW || 3 || <math>2s^{2} 2p^{1}</math> || 318.614
            |-
            | C_GW || 4 || <math>2s^{2} 2p^{2}</math> || 413.992
            |-
            | C_GW_new || 4 || <math>2s^{2} 2p^{2}</math> || 413.992
            |-
            | N_GW || 5 || <math>2s^{2} 2p^{3}</math> || 420.902
            |-
            | N_GW_new || 5 || <math>2s^{2} 2p^{3}</math> || 420.902
            |-
            | N_s_GW || 5 || <math>2s^{2} 2p^{3}</math> || 296.495
            |-
            | O_GW || 6 || <math>2s^{2} 2p^{4}</math> || 414.635
            |-
            | O_GW_new || 6 || <math>2s^{2} 2p^{4}</math> || 434.431
            |-
            | O_s_GW || 6 || <math>2s^{2} 2p^{4}</math> || 334.664
            |-
            | F_GW || 7 || <math>2s^{2} 2p^{5}</math> || 487.698
            |-
            | F_GW_new || 7 || <math>2s^{2} 2p^{5}</math> || 487.698
            |-
            | Ne_GW || 8 || <math>2s^{2} 2p^{6}</math> || 318.26
            |-
            | Ne_GW_soft || 8 || <math>2s^{2} 2p^{6}</math> || 318.26
            |-
            | Na_sv_GW || 9 || <math>2s^{2} 2p^{6} 3d^{1}</math> || 260.065
            |-
            | Mg_GW || 2 || <math>3s^{2}</math> || 126.143
            |-
            | Mg_pv_GW || 8 || <math>2p^{6} 3s^{2}</math> || 403.929
            |-
            | Mg_sv_GW || 10 || <math>2s^{2} 2p^{6} 3d^{2}</math> || 429.893
            |-
            | Al_GW || 3 || <math>3s^{2} 3p^{1}</math> || 240.3
            |-
            | Al_sv_GW || 11 || <math>2s^{2} 2p^{6} 3s^{2} 3p^{1}</math> || 411.109
            |-
            | Si_GW || 4 || <math>3s^{2} 3p^{2}</math> || 245.345
            |-
            | Si_sv_GW || 12 || <math>2s^{2} 2p^{6} 3s^{2} 3p^{2}</math> || 547.578
            |-
            | P_GW || 5 || <math>3s^{2} 3p^{3}</math> || 255.04
            |-
            | S_GW || 6 || <math>3s^{2} 3p^{4}</math> || 258.689
            |-
            | Cl_GW || 7 || <math>3s^{2} 3p^{5}</math> || 262.472
            |-
            | Ar_GW || 8 || <math>3s^{2} 3p^{6}</math> || 266.408
            |-
            | K_sv_GW || 9 || <math>3s^{2} 3p^{6} 3d^{1}</math> || 248.998
            |-
            | Ca_sv_GW || 10 || <math>3s^{2} 3p^{6} 3d^{2}</math> || 281.43
            |-
            | Sc_sv_GW || 11 || <math>3s^{2} 3p^{6} 3d^{3}</math> || 285.066
            |-
            | Ti_sv_GW || 12 || <math>3s^{2} 3p^{6} 3d^{4}</math> || 285.998
            |-
            | V_sv_GW || 13 || <math>3s^{2} 3p^{6} 3d^{5}</math> || 323.07
            |-
            | Cr_sv_GW || 14 || <math>3s^{2} 3p^{6} 3d^{6}</math> || 328.282
            |-
            | Mn_GW || 7 || <math>3d^{6} 4s^{1}</math> || 278.466
            |-
            | Mn_sv_GW || 15 || <math>3s^{2} 3p^{6} 3d^{7}</math> || 357.944
            |-
            | Fe_GW || 8 || <math>3d^{7} 4s^{1}</math> || 321.007
            |-
            | Fe_sv_GW || 16 || <math>3s^{2} 3p^{6} 3d^{8}</math> || 364.719
            |-
            | Co_GW || 9 || <math>3d^{8} 4s^{1}</math> || 323.4
            |-
            | Co_sv_GW || 17 || <math>3s^{2} 3p^{6} 3d^{9}</math> || 363.77
            |-
            | Ni_GW || 10 || <math>3d^{9} 4s^{1}</math> || 357.323
            |-
            | Ni_sv_GW || 18 || <math>3s^{2} 3p^{6} 3d^{10}</math> || 413.475
            |-
            | Cu_GW || 11 || <math>3d^{10} 4s^{1}</math> || 417.039
            |-
            | Cu_pv_GW || 17 || <math>3p^{6} 3d^{10} 4s^{1}</math> || 467.331
            |-
            | Zn_GW || 12 || <math>3d^{10} 4s^{2}</math> || 328.191
            |-
            | Zn_pv_GW || 18 || <math>3p^{6} 3d^{10} 4s^{2}</math> || 360.246
            |-
            | Zn_sv_GW || 20 || <math>3s^{2} 3p^{6} 3d^{12}</math> || 496.604
            |-
            | Ga_GW || 3 || <math>4s^{2} 4p^{1}</math> || 134.678
            |-
            | Ga_d_GW || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 404.602
            |-
            | Ga_pv_GW || 19 || <math>3p^{6} 3d^{10} 4s^{2} 4p^{1}</math> || 423.002
            |-
            | Ga_sv_GW || 21 || <math>3s^{2} 3p^{6} 3d^{10} 4s^{2} 4p^{1}</math> || 503.418
            |-
            | Ge_GW || 4 || <math>4s^{2} 4p^{2}</math> || 173.807
            |-
            | Ge_d_GW || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 310.294
            |-
            | Ge_sv_GW || 22 || <math>3s^{2} 3p^{6} 3d^{10} 4s^{2} 4p^{2}</math> || 454.489
            |-
            | As_GW || 5 || <math>4s^{2} 4p^{3}</math> || 208.702
            |-
            | Se_GW || 6 || <math>4s^{2} 4p^{4}</math> || 211.555
            |-
            | Br_GW || 7 || <math>4s^{2} 4p^{5}</math> || 216.285
            |-
            | Kr_GW || 8 || <math>4s^{2} 4p^{6}</math> || 185.331
            |-
            | Rb_sv_GW || 9 || <math>4s^{2} 4p^{6} 4d^{1}</math> || 221.197
            |-
            | Sr_sv_GW || 10 || <math>4s^{2} 4p^{6} 4d^{2}</math> || 224.817
            |-
            | Y_sv_GW || 11 || <math>4s^{2} 4p^{6} 4d^{3}</math> || 229.276
            |-
            | Zr_sv_GW || 12 || <math>4s^{2} 4p^{6} 4d^{4}</math> || 282.431
            |-
            | Nb_sv_GW || 13 || <math>4s^{2} 4p^{6} 4d^{5}</math> || 285.792
            |-
            | Mo_sv_GW || 14 || <math>4s^{2} 4p^{6} 4d^{6}</math> || 311.905
            |-
            | Tc_sv_GW || 15 || <math>4s^{2} 4p^{6} 4d^{7}</math> || 318.11
            |-
            | Ru_pv_GW || 14 || <math>4p^{6} 4d^{7} 5s^{1}</math> || 240.049
            |-
            | Ru_sv_GW || 16 || <math>4s^{2} 4p^{6} 4d^{8}</math> || 321.2
            |-
            | Rh_GW || 9 || <math>4d^{8} 5s^{1}</math> || 247.408
            |-
            | Rh_pv_GW || 15 || <math>4p^{6} 4d^{8} 5s^{1}</math> || 247.408
            |-
            | Rh_sv_GW || 17 || <math>4s^{2} 4p^{6} 4d^{9}</math> || 320.091
            |-
            | Pd_GW || 10 || <math>4d^{9} 5s^{1}</math> || 250.925
            |-
            | Ag_GW || 11 || <math>4d^{10} 5s^{1}</math> || 249.844
            |-
            | Cd_GW || 12 || <math>4d^{10} 5s^{2}</math> || 254.045
            |-
            | Cd_pv_GW || 18 || <math>4p^{6} 4d^{10} 5s^{2}</math> || 396.766
            |-
            | Cd_sv_GW || 20 || <math>4s^{4} 4p^{6} 4d^{10}</math> || 651.254
            |-
            | In_d_GW || 13 || <math>4d^{10} 5s^{2} 5p^{1}</math> || 278.624
            |-
            | Sn_d_GW || 14 || <math>4d^{10} 5s^{2} 5p^{2}</math> || 260.066
            |-
            | Sb_GW || 5 || <math>5s^{2} 5p^{3}</math> || 172.069
            |-
            | Sb_d_GW || 15 || <math>4d^{10} 5s^{2} 5p^{3}</math> || 263.1
            |-
            | Te_GW || 6 || <math>5s^{2} 5p^{4}</math> || 174.982
            |-
            | I_GW || 7 || <math>5s^{2} 5p^{5}</math> || 175.647
            |-
            | Xe_GW || 8 || <math>5s^{2} 5p^{6}</math> || 179.547
            |-
            | Cs_sv_GW || 9 || <math>5s^{2} 5p^{6} 5d^{1}</math> || 198.101
            |-
            | Ba_sv_GW || 10 || <math>5s^{2} 5p^{6} 5d^{2}</math> || 237.515
            |-
            | Ce_GW || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 304.625
            |-
            | Hf_sv_GW || 12 || <math>5s^{2} 5p^{6} 5d^{4}</math> || 282.964
            |-
            | Ta_sv_GW || 13 || <math>5s^{2} 5p^{6} 5d^{5}</math> || 286.008
            |-
            | W_sv_GW || 14 || <math>5s^{2} 5p^{6} 5d^{6}</math> || 317.132
            |-
            | Re_sv_GW || 15 || <math>5s^{2} 5p^{6} 5d^{7}</math> || 317.012
            |-
            | Os_sv_GW || 16 || <math>5s^{2} 5p^{6} 5d^{8}</math> || 319.773
            |-
            | Ir_sv_GW || 17 || <math>5s^{2} 5p^{6} 5d^{9}</math> || 319.843
            |-
            | Pt_GW || 10 || <math>5d^{9} 6s^{1}</math> || 248.716
            |-
            | Pt_pv_GW || 16 || <math>5p^{6} 5d^{9} 6s^{1}</math> || 248.716
            |-
            | Pt_sv_GW || 18 || <math>5s^{2} 5p^{6} 5d^{10}</math> || 323.669
            |-
            | Au_GW || 11 || <math>5d^{10} 6s^{1}</math> || 248.344
            |-
            | Au_pv_GW || 17 || <math>5p^{6} 5d^{10} 6s^{1}</math> || 248.344
            |-
            | Pb_d_GW || 14 || <math>5d^{10} 6s^{2} 6p^{2}</math> || 237.809
            |-
            | Bi_GW || 5 || <math>6s^{2} 6p^{3}</math> || 146.53
            |-
            | Bi_d_GW || 15 || <math>5d^{10} 6s^{2} 6p^{3}</math> || 242.839
            |}
:{| class="wikitable sortable mw-collapsible mw-collapsed"
:{| class="wikitable sortable mw-collapsible mw-collapsed"
| colspan="4" style="text-align:center"| List of LDA potentials
| colspan="4" style="text-align:center"| List of LDA potentials
Line 3,386: Line 3,590:
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
|-
|-
|}
            | H_GW || 1 || <math>1s^{1}</math> || 300.0
            |-
            | H_h_GW || 1 || <math>1s^{1}</math> || 700.0
            |-
            | He_GW || 2 || <math>1s^{2}</math> || 404.806
            |-
            | Li_AE_GW || 3 || <math>1s^{2} 2p^{1}</math> || 433.253
            |-
            | Li_GW || 1 || <math>2s^{1}</math> || 112.417
            |-
            | Li_sv_GW || 3 || <math>1s^{2} 2p^{1}</math> || 433.253
            |-
            | Be_GW || 2 || <math>2s^{1.9999} 2p^{0.001}</math> || 247.951
            |-
            | Be_sv_GW || 4 || <math>1s^{2} 2p^{2}</math> || 536.216
            |-
            | B_GW || 3 || <math>2s^{2} 2p^{1}</math> || 318.762
            |-
            | C_GW || 4 || <math>2s^{2} 2p^{2}</math> || 413.992
            |-
            | C_GW_new || 4 || <math>2s^{2} 2p^{2}</math> || 413.992
            |-
            | N_GW || 5 || <math>2s^{2} 2p^{3}</math> || 420.681
            |-
            | N_GW_new || 5 || <math>2s^{2} 2p^{3}</math> || 420.681
            |-
            | N_s_GW || 5 || <math>2s^{2} 2p^{3}</math> || 296.222
            |-
            | O_GW || 6 || <math>2s^{2} 2p^{4}</math> || 414.315
            |-
            | O_GW_new || 6 || <math>2s^{2} 2p^{4}</math> || 433.745
            |-
            | O_s_GW || 6 || <math>2s^{2} 2p^{4}</math> || 334.366
            |-
            | F_GW || 7 || <math>2s^{2} 2p^{5}</math> || 487.335
            |-
            | F_GW_new || 7 || <math>2s^{2} 2p^{5}</math> || 487.335
            |-
            | Ne_GW || 8 || <math>2s^{2} 2p^{6}</math> || 317.594
            |-
            | Ne_GW_soft || 8 || <math>2s^{2} 2p^{6}</math> || 317.594
            |-
            | Na_sv_GW || 9 || <math>2s^{2} 2p^{6} 3d^{1}</math> || 260.372
            |-
            | Mg_GW || 2 || <math>3s^{2}</math> || 126.671
            |-
            | Mg_pv_GW || 8 || <math>2p^{6} 3s^{2}</math> || 403.538
            |-
            | Mg_sv_GW || 10 || <math>2s^{2} 2p^{6} 3d^{2}</math> || 430.099
            |-
            | Al_GW || 3 || <math>3s^{2} 3p^{1}</math> || 240.957
            |-
            | Al_sv_GW || 11 || <math>2s^{2} 2p^{6} 3s^{2} 3p^{1}</math> || 411.007
            |-
            | Si_GW || 4 || <math>3s^{2} 3p^{2}</math> || 245.704
            |-
            | Si_sv_GW || 12 || <math>2s^{2} 2p^{6} 3s^{2} 3p^{2}</math> || 546.548
            |-
            | P_GW || 5 || <math>3s^{2} 3p^{3}</math> || 255.155
            |-
            | S_GW || 6 || <math>3s^{2} 3p^{4}</math> || 258.602
            |-
            | Cl_GW || 7 || <math>3s^{2} 3p^{5}</math> || 262.25
            |-
            | Ar_GW || 8 || <math>3s^{2} 3p^{6}</math> || 266.101
            |-
            | K_sv_GW || 9 || <math>3s^{2} 3p^{6} 3d^{1}</math> || 248.606
            |-
            | Ca_sv_GW || 10 || <math>3s^{2} 3p^{6} 3d^{2}</math> || 281.209
            |-
            | Sc_sv_GW || 11 || <math>3s^{2} 3p^{6} 3d^{3}</math> || 284.878
            |-
            | Ti_sv_GW || 12 || <math>3s^{2} 3p^{6} 3d^{4}</math> || 285.665
            |-
            | V_sv_GW || 13 || <math>3s^{2} 3p^{6} 3d^{5}</math> || 322.537
            |-
            | Cr_sv_GW || 14 || <math>3s^{2} 3p^{6} 3d^{6}</math> || 327.752
            |-
            | Mn_GW || 7 || <math>3d^{6} 4s^{1}</math> || 278.537
            |-
            | Mn_sv_GW || 15 || <math>3s^{2} 3p^{6} 3d^{7}</math> || 357.618
            |-
            | Fe_GW || 8 || <math>3d^{7} 4s^{1}</math> || 321.044
            |-
            | Fe_sv_GW || 16 || <math>3s^{2} 3p^{6} 3d^{8}</math> || 364.41
            |-
            | Co_GW || 9 || <math>3d^{8} 4s^{1}</math> || 323.447
            |-
            | Co_sv_GW || 17 || <math>3s^{2} 3p^{6} 3d^{9}</math> || 363.483
            |-
            | Ni_GW || 10 || <math>3d^{9} 4s^{1}</math> || 357.352
            |-
            | Ni_sv_GW || 18 || <math>3s^{2} 3p^{6} 3d^{10}</math> || 413.158
            |-
            | Cu_GW || 11 || <math>3d^{10} 4s^{1}</math> || 417.032
            |-
            | Cu_pv_GW || 17 || <math>3p^{6} 3d^{10} 4s^{1}</math> || 466.991
            |-
            | Zn_GW || 12 || <math>3d^{10} 4s^{2}</math> || 328.312
            |-
            | Zn_pv_GW || 18 || <math>3p^{6} 3d^{10} 4s^{2}</math> || 360.353
            |-
            | Zn_sv_GW || 20 || <math>3s^{2} 3p^{6} 3d^{12}</math> || 496.249
            |-
            | Ga_GW || 3 || <math>4s^{2} 4p^{1}</math> || 134.8
            |-
            | Ga_d_GW || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 404.723
            |-
            | Ga_pv_GW || 19 || <math>3p^{6} 3d^{10} 4s^{2} 4p^{1}</math> || 422.753
            |-
            | Ga_sv_GW || 21 || <math>3s^{2} 3p^{6} 3d^{10} 4s^{2} 4p^{1}</math> || 503.451
            |-
            | Ge_GW || 4 || <math>4s^{2} 4p^{2}</math> || 173.969
            |-
            | Ge_d_GW || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 310.448
            |-
            | Ge_sv_GW || 22 || <math>3s^{2} 3p^{6} 3d^{10} 4s^{2} 4p^{2}</math> || 454.654
            |-
            | As_GW || 5 || <math>4s^{2} 4p^{3}</math> || 208.87
            |-
            | Se_GW || 6 || <math>4s^{2} 4p^{4}</math> || 211.602
            |-
            | Br_GW || 7 || <math>4s^{2} 4p^{5}</math> || 216.224
            |-
            | Kr_GW || 8 || <math>4s^{2} 4p^{6}</math> || 185.392
            |-
            | Rb_sv_GW || 9 || <math>4s^{2} 4p^{6} 4d^{1}</math> || 220.92
            |-
            | Sr_sv_GW || 10 || <math>4s^{2} 4p^{6} 4d^{2}</math> || 224.532
            |-
            | Y_sv_GW || 11 || <math>4s^{2} 4p^{6} 4d^{3}</math> || 229.027
            |-
            | Zr_sv_GW || 12 || <math>4s^{2} 4p^{6} 4d^{4}</math> || 282.169
            |-
            | Nb_sv_GW || 13 || <math>4s^{2} 4p^{6} 4d^{5}</math> || 285.574
            |-
            | Mo_sv_GW || 14 || <math>4s^{2} 4p^{6} 4d^{6}</math> || 311.692
            |-
            | Tc_sv_GW || 15 || <math>4s^{2} 4p^{6} 4d^{7}</math> || 317.903
            |-
            | Ru_pv_GW || 14 || <math>4p^{6} 4d^{7} 5s^{1}</math> || 239.907
            |-
            | Ru_sv_GW || 16 || <math>4s^{2} 4p^{6} 4d^{8}</math> || 320.997
            |-
            | Rh_GW || 9 || <math>4d^{8} 5s^{1}</math> || 247.321
            |-
            | Rh_pv_GW || 15 || <math>4p^{6} 4d^{8} 5s^{1}</math> || 247.321
            |-
            | Rh_sv_GW || 17 || <math>4s^{2} 4p^{6} 4d^{9}</math> || 319.891
            |-
            | Pd_GW || 10 || <math>4d^{9} 5s^{1}</math> || 250.832
            |-
            | Ag_GW || 11 || <math>4d^{10} 5s^{1}</math> || 249.752
            |-
            | Cd_GW || 12 || <math>4d^{10} 5s^{2}</math> || 253.99
            |-
            | Cd_pv_GW || 18 || <math>4p^{6} 4d^{10} 5s^{2}</math> || 396.576
            |-
            | Cd_sv_GW || 20 || <math>4s^{4} 4p^{6} 4d^{10}</math> || 650.91
            |-
            | In_d_GW || 13 || <math>4d^{10} 5s^{2} 5p^{1}</math> || 278.582
            |-
            | Sn_d_GW || 14 || <math>4d^{10} 5s^{2} 5p^{2}</math> || 260.086
            |-
            | Sb_GW || 5 || <math>5s^{2} 5p^{3}</math> || 172.301
            |-
            | Sb_d_GW || 15 || <math>4d^{10} 5s^{2} 5p^{3}</math> || 263.147
            |-
            | Te_GW || 6 || <math>5s^{2} 5p^{4}</math> || 175.144
            |-
            | I_GW || 7 || <math>5s^{2} 5p^{5}</math> || 175.712
            |-
            | Xe_GW || 8 || <math>5s^{2} 5p^{6}</math> || 179.528
            |-
            | Cs_sv_GW || 9 || <math>5s^{2} 5p^{6} 5d^{1}</math> || 198.012
            |-
            | Ba_sv_GW || 10 || <math>5s^{2} 5p^{6} 5d^{2}</math> || 237.484
            |-
            | Ce_GW || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 304.649
            |-
            | Hf_sv_GW || 12 || <math>5s^{2} 5p^{6} 5d^{4}</math> || 282.716
            |-
            | Ta_sv_GW || 13 || <math>5s^{2} 5p^{6} 5d^{5}</math> || 285.798
            |-
            | W_sv_GW || 14 || <math>5s^{2} 5p^{6} 5d^{6}</math> || 316.943
            |-
            | Re_sv_GW || 15 || <math>5s^{2} 5p^{6} 5d^{7}</math> || 316.85
            |-
            | Os_sv_GW || 16 || <math>5s^{2} 5p^{6} 5d^{8}</math> || 319.628
            |-
            | Ir_sv_GW || 17 || <math>5s^{2} 5p^{6} 5d^{9}</math> || 319.708
            |-
            | Pt_GW || 10 || <math>5d^{9} 6s^{1}</math> || 248.657
            |-
            | Pt_pv_GW || 16 || <math>5p^{6} 5d^{9} 6s^{1}</math> || 248.657
            |-
            | Pt_sv_GW || 18 || <math>5s^{2} 5p^{6} 5d^{10}</math> || 323.536
            |-
            | Au_GW || 11 || <math>5d^{10} 6s^{1}</math> || 248.263
            |-
            | Au_pv_GW || 17 || <math>5p^{6} 5d^{10} 6s^{1}</math> || 248.263
            |-
            | Pb_d_GW || 14 || <math>5d^{10} 6s^{2} 6p^{2}</math> || 237.793
            |-
            | Bi_GW || 5 || <math>6s^{2} 6p^{3}</math> || 146.628
            |-
            | Bi_d_GW || 15 || <math>5d^{10} 6s^{2} 6p^{3}</math> || 242.856
            |}


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

Revision as of 09:22, 12 December 2023

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.

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 them if you need absolutely identical files.

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

For calculations involving mainly occupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 250.0
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 478.896
He_AE 2 2135.871
Li 1 140.0
Li_sv 3 499.034
Be 2 247.543
Be_sv 4 308.768
B 3 318.614
B_h 3 700.0
B_s 3 269.245
C 4 400.0
C_h 4 741.689
C_s 4 273.911
N 5 400.0
N_h 5 755.582
N_s 5 279.692
O 6 400.0
O_h 6 765.519
O_s 6 282.853
F 7 400.0
F_h 7 772.626
F_s 7 289.837
Ne 8 343.606
Na 1 101.968
Na_pv 7 259.561
Na_sv 9 645.64
Mg 2 200.0
Mg_pv 8 403.929
Mg_sv 10 495.223
Al 3 240.3
Si 4 245.345
P 5 255.04
P_h 5 390.202
S 6 258.689
S_h 6 402.436
Cl 7 262.472
Cl_h 7 409.136
Ar 8 266.408
K_pv 7 116.731
K_sv 9 259.264
Ca_pv 8 119.559
Ca_sv 10 266.622
Sc 3 154.763
Sc_sv 11 222.66
Ti 4 178.33
Ti_pv 10 222.335
Ti_sv 12 274.61
V 5 192.543
V_pv 11 263.673
V_sv 13 263.673
Cr 6 227.08
Cr_pv 12 265.681
Cr_sv 14 395.471
Mn 7 269.864
Mn_pv 13 269.864
Mn_sv 15 387.187
Fe 8 267.882
Fe_pv 14 293.238
Fe_sv 16 390.558
Co 9 267.968
Co_pv 15 271.042
Co_sv 17 390.362
Ni 10 269.532
Ni_pv 16 367.986
Cu 11 295.446
Cu_pv 17 368.648
Zn 12 276.723
Ga 3 134.678
Ga_d 13 282.691
Ga_h 13 404.601
Ge 4 173.807
Ge_d 14 310.294
Ge_h 14 410.425
As 5 208.702
As_d 15 288.651
Se 6 211.555
Br 7 216.285
Kr 8 185.331
Rb_pv 7 121.882
Rb_sv 9 220.112
Sr_sv 10 229.353
Y_sv 11 202.626
Zr_sv 12 229.898
Nb_pv 11 208.608
Nb_sv 13 293.235
Mo 6 224.584
Mo_pv 12 224.584
Mo_sv 14 242.676
Tc 7 228.694
Tc_pv 13 263.523
Tc_sv 15 318.703
Ru 8 213.271
Ru_pv 14 240.049
Ru_sv 16 318.855
Rh 9 228.996
Rh_pv 15 247.408
Pd 10 250.925
Pd_pv 16 250.925
Ag 11 249.844
Ag_pv 17 297.865
Cd 12 274.336
In 3 95.934
In_d 13 239.211
Sn 4 103.236
Sn_d 14 241.083
Sb 5 172.069
Te 6 174.982
I 7 175.647
Xe 8 153.118
Cs_sv 9 220.318
Ba_sv 10 187.181
La 11 219.292
La_s 9 136.53
Ce 12 273.042
Ce_3 11 176.506
Ce_h 12 299.9
Pr 13 337.25
Pr_3 11 181.719
Pr_h 13 400.742
Nd 14 338.34
Nd_3 11 182.619
Nd_h 14 402.016
Pm 15 340.358
Pm_3 11 176.959
Pm_h 15 404.406
Sm 16 341.177
Sm_3 11 177.087
Sm_h 16 405.382
Eu 17 344.705
Eu_2 8 99.328
Eu_3 9 129.057
Eu_h 17 403.212
Gd 18 342.859
Gd_3 9 154.332
Gd_h 18 407.403
Tb 19 340.855
Tb_3 9 155.613
Tb_h 19 405.043
Dy 20 341.547
Dy_3 9 155.713
Dy_h 20 405.886
Ho 21 343.845
Ho_3 9 154.137
Ho_h 21 415.91
Er 22 346.295
Er_2 8 119.75
Er_3 9 155.037
Er_h 22 429.583
Tm 23 344.206
Tm_3 9 149.221
Tm_h 23 419.812
Yb 24 344.312
Yb_2 8 112.578
Yb_3 9 188.359
Yb_h 24 409.285
Lu 25 255.695
Lu_3 9 154.992
Hf 4 220.334
Hf_pv 10 220.334
Hf_sv 12 237.444
Ta 5 223.667
Ta_pv 11 223.667
W 6 223.057
W_sv 14 223.057
Re 7 226.216
Re_pv 13 226.216
Os 8 228.022
Os_pv 14 228.022
Ir 9 210.864
Pt 10 230.283
Pt_pv 16 294.607
Au 11 229.943
Hg 12 233.204
Tl 3 90.14
Tl_d 13 237.053
Pb 4 97.973
Pb_d 14 237.835
Bi 5 105.037
Bi_d 15 242.839
Po 6 159.707
Po_d 16 264.565
At 7 161.43
Rn 8 151.497
Fr_sv 9 214.54
Ra_sv 10 237.367
Ac 11 172.351
Th 12 247.306
Th_s 10 169.363
Pa 13 252.193
Pa_s 11 193.466
U 14 252.502
U_s 14 209.23
Np 15 254.26
Np_s 15 207.713
Pu 16 254.353
Pu_s 16 207.83
Am 17 255.875
Cm 18 257.953
Cf 20 414.614
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 250.0
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 477.779
Li 1 140.0
Li_sv 3 498.387
Be 2 247.951
Be_sv 4 308.45
B 3 318.762
B_h 3 700.0
B_s 3 269.251
C 4 400.0
C_h 4 742.464
C_s 4 273.704
N 5 400.0
N_h 5 755.833
N_s 5 279.424
O 6 400.0
O_h 6 765.442
O_s 6 282.604
F 7 400.0
F_h 7 772.351
F_s 7 289.647
Ne 8 343.403
Na 1 101.956
Na_pv 7 259.494
Na_sv 9 644.874
Mg 2 200.0
Mg_pv 8 403.538
Mg_sv 10 473.54
Al 3 240.957
Si 4 245.704
P 5 255.155
P_h 5 390.903
S 6 258.602
S_h 6 402.84
Cl 7 262.25
Cl_h 7 409.272
Ar 8 266.101
K_pv 7 116.596
K_sv 9 259.279
Ca_pv 8 119.552
Ca_sv 10 266.727
Sc 3 155.006
Sc_sv 11 222.7
Ti 4 178.52
Ti_pv 10 222.435
Ti_sv 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
Cr_sv 14 395.443
Mn 7 269.944
Mn_pv 13 269.944
Mn_sv 15 387.112
Fe 8 267.969
Fe_pv 14 293.303
Fe_sv 16 390.513
Co 9 268.056
Co_pv 15 270.871
Co_sv 17 390.343
Ni 10 269.618
Ni_pv 16 367.726
Cu 11 295.521
Cu_pv 17 368.406
Zn 12 276.847
Ga 3 134.8
Ga_d 13 282.829
Ga_h 13 404.723
Ge 4 173.969
Ge_d 14 310.448
Ge_h 14 410.604
As 5 208.87
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 11 202.554
Zr_sv 12 230.037
Nb_pv 11 207.263
Nb_sv 13 293.304
Mo 6 224.535
Mo_pv 12 224.535
Mo_sv 14 236.514
Tc 7 228.636
Tc_pv 13 263.345
Tc_sv 15 318.479
Ru 8 213.221
Ru_pv 14 239.907
Ru_sv 16 318.687
Rh 9 228.926
Rh_pv 15 247.321
Pd 10 250.832
Pd_pv 16 250.832
Ag 11 249.752
Ag_pv 17 297.68
Cd 12 274.265
In 3 96.062
In_d 13 239.196
Sn 4 103.318
Sn_d 14 241.107
Sb 5 172.301
Te 6 175.144
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 12 273.088
Ce_h 12 299.927
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_sv 14 223.126
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_pv 16 294.53
Au 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
Bi 5 105.071
Bi_d 15 242.856
Po 6 159.801
Po_d 16 264.606
At 7 161.481
Rn 8 151.461
Fr_sv 9 214.489
Ra_sv 10 237.216
Ac 11 170.048
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
Am 17 255.953
Cm 18 258.027

For calculations involving unoccupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_GW_new 1 536.615
H_h_GW 1 700.0
He_GW 2 405.78
Li_AE_GW 3 433.699
Li_GW 1 112.104
Li_sv_GW 3 433.699
Be_GW 2 247.543
Be_sv_GW 4 537.454
B_GW 3 318.614
B_GW_new 3 318.614
B_h_GW 3 731.373
C_GW 4 413.992
C_GW_new 4 433.983
C_h_GW 4 741.689
C_s_GW 4 304.843
N_GW 5 420.902
N_GW_new 5 452.633
N_h_GW 5 755.582
N_s_GW 5 312.986
O_GW 6 414.635
O_GW_new 6 466.797
O_h_GW 6 765.519
O_s_GW 6 334.664
F_GW 7 487.698
F_GW_new 7 480.281
F_h_GW 7 848.626
Ne_GW 8 432.275
Ne_s_GW 8 318.26
Na_sv_GW 9 372.853
Mg_GW 2 126.143
Mg_pv_GW 8 403.929
Mg_sv_GW 10 429.893
Al_GW 3 240.3
Al_sv_GW 11 411.109
Si_GW 4 245.345
Si_sv_GW 12 547.578
P_GW 5 255.04
S_GW 6 258.689
Cl_GW 7 262.472
Ar_GW 8 290.599
K_sv_GW 9 248.998
Ca_sv_GW 10 281.43
Sc_sv_GW 11 378.961
Ti_sv_GW 12 383.774
V_sv_GW 13 382.321
Cr_sv_GW 14 384.932
Mn_GW 7 278.466
Mn_sv_GW 15 384.627
Fe_GW 8 321.007
Fe_sv_GW 16 387.837
Co_GW 9 323.4
Co_sv_GW 17 387.491
Ni_GW 10 357.323
Ni_sv_GW 18 389.645
Cu_GW 11 417.039
Cu_sv_GW 19 467.331
Zn_GW 12 328.191
Zn_sv_GW 20 401.665
Ga_GW 3 134.678
Ga_d_GW 13 404.602
Ga_sv_GW 21 404.602
Ge_GW 4 173.807
Ge_d_GW 14 375.434
Ge_sv_GW 22 410.425
As_GW 5 208.702
As_sv_GW 23 415.313
Se_GW 6 211.555
Se_sv_GW 24 469.344
Br_GW 7 216.285
Br_sv_GW 25 475.692
Kr_GW 8 252.232
Rb_sv_GW 9 221.197
Sr_sv_GW 10 224.817
Y_sv_GW 11 339.758
Zr_sv_GW 12 346.364
Nb_sv_GW 13 353.872
Mo_sv_GW 14 344.914
Tc_sv_GW 15 351.044
Ru_sv_GW 16 348.106
Rh_GW 9 247.408
Rh_sv_GW 17 351.206
Pd_GW 10 250.925
Pd_sv_GW 18 356.093
Ag_GW 11 249.844
Ag_sv_GW 19 354.43
Cd_GW 12 254.045
Cd_sv_GW 20 361.806
In_d_GW 13 278.624
In_sv_GW 21 366.771
Sn_d_GW 14 260.066
Sn_sv_GW 22 368.778
Sb_GW 5 172.069
Sb_d_GW 15 263.1
Sb_sv_GW 23 372.491
Te_GW 6 174.982
Te_sv_GW 24 376.618
I_GW 7 175.647
I_sv_GW 25 381.674
Xe_GW 8 179.547
Xe_sv_GW 26 400.476
Cs_sv_GW 9 198.101
Ba_sv_GW 10 267.02
La_GW 11 313.688
Ce_GW 12 304.625
Hf_sv_GW 12 309.037
Ta_sv_GW 13 286.008
W_sv_GW 14 317.132
Re_sv_GW 15 317.012
Os_sv_GW 16 319.773
Ir_sv_GW 17 319.843
Pt_GW 10 248.716
Pt_sv_GW 18 323.669
Au_GW 11 248.344
Au_sv_GW 19 306.658
Hg_sv_GW 20 312.028
Tl_d_GW 15 237.053
Tl_sv_GW 21 316.583
Pb_d_GW 16 237.809
Pb_sv_GW 22 317.193
Bi_GW 5 146.53
Bi_d_GW 17 261.876
Bi_sv_GW 23 323.513
Po_d_GW 18 267.847
Po_sv_GW 24 326.618
At_d_GW 17 266.251
At_sv_GW 25 328.529
Rn_d_GW 18 267.347
Rn_sv_GW 26 329.758
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_h_GW 1 700.0
He_GW 2 404.806
Li_AE_GW 3 433.253
Li_GW 1 112.417
Li_sv_GW 3 433.253
Be_GW 2 247.951
Be_sv_GW 4 536.216
B_GW 3 318.762
B_GW_new 3 318.762
C_GW 4 413.992
C_GW_new 4 433.894
C_h_GW 4 742.464
C_s_GW 4 304.668
N_GW 5 420.681
N_GW_new 5 452.165
N_h_GW 5 755.833
N_s_GW 5 312.431
O_GW 6 414.315
O_GW_new 6 466.114
O_h_GW 6 765.442
O_s_GW 6 334.366
F_GW 7 487.335
F_GW_new 7 479.919
F_h_GW 7 847.822
Ne_GW 8 431.952
Ne_s_GW 8 317.594
Na_sv_GW 9 372.86
Mg_GW 2 126.671
Mg_pv_GW 8 403.538
Mg_sv_GW 10 430.099
Al_GW 3 240.957
Al_sv_GW 11 411.007
Si_GW 4 245.704
Si_sv_GW 12 546.548
P_GW 5 255.155
S_GW 6 258.602
Cl_GW 7 262.25
Ar_GW 8 290.518
K_sv_GW 9 248.606
Ca_sv_GW 10 281.209
Sc_sv_GW 11 378.598
Ti_sv_GW 12 383.48
V_sv_GW 13 382.093
Cr_sv_GW 14 384.753
Mn_GW 7 278.537
Mn_sv_GW 15 384.488
Fe_GW 8 321.044
Fe_sv_GW 16 387.727
Co_GW 9 323.447
Co_sv_GW 17 387.407
Ni_GW 10 357.352
Ni_sv_GW 18 389.485
Cu_GW 11 417.032
Cu_sv_GW 19 466.991
Zn_GW 12 328.312
Zn_sv_GW 20 401.745
Ga_GW 3 134.8
Ga_d_GW 13 404.723
Ga_sv_GW 21 404.723
Ge_GW 4 173.969
Ge_d_GW 14 375.614
Ge_sv_GW 22 410.604
As_GW 5 208.87
As_sv_GW 23 415.514
Se_GW 6 211.602
Se_sv_GW 24 469.258
Br_GW 7 216.224
Br_sv_GW 25 475.88
Kr_GW 8 252.563
Rb_sv_GW 9 220.92
Sr_sv_GW 10 224.532
Y_sv_GW 11 339.94
Zr_sv_GW 12 346.437
Nb_sv_GW 13 353.857
Mo_sv_GW 14 344.65
Tc_sv_GW 15 350.798
Ru_sv_GW 16 347.881
Rh_GW 9 247.321
Rh_sv_GW 17 350.989
Pd_GW 10 250.832
Pd_sv_GW 18 355.88
Ag_GW 11 249.752
Ag_sv_GW 19 354.226
Cd_GW 12 253.99
Cd_sv_GW 20 361.653
In_d_GW 13 278.582
In_sv_GW 21 366.636
Sn_d_GW 14 260.086
Sn_sv_GW 22 368.704
Sb_GW 5 172.301
Sb_d_GW 15 263.147
Sb_sv_GW 23 372.498
Te_GW 6 175.144
Te_sv_GW 24 376.686
I_GW 7 175.712
I_sv_GW 25 381.757
Xe_GW 8 179.528
Xe_sv_GW 26 400.581
Cs_sv_GW 9 198.012
Ba_sv_GW 10 237.484
La_GW 11 313.728
Ce_GW 12 304.649
Hf_sv_GW 12 308.829
Ta_sv_GW 13 285.798
W_sv_GW 14 316.943
Re_sv_GW 15 316.85
Os_sv_GW 16 319.628
Ir_sv_GW 17 319.708
Pt_GW 10 248.657
Pt_sv_GW 18 323.536
Au_GW 11 248.263
Au_sv_GW 19 306.52
Hg_sv_GW 20 311.949
Tl_d_GW 15 237.001
Tl_sv_GW 21 316.502
Pb_d_GW 16 237.793
Pb_sv_GW 22 317.138
Bi_GW 5 146.628
Bi_d_GW 17 261.89
Bi_sv_GW 23 323.502
Po_d_GW 18 267.666
Po_sv_GW 24 326.653
At_d_GW 17 266.303
At_sv_GW 25 328.597
Rn_d_GW 18 267.397
Rn_sv_GW 26 329.841

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.
  2. HASH key added to all POTCAR files.

For calculations involving mainly occupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 250.0
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 478.896
He_AE 2 2135.871
Li 1 140.0
Li_sv 3 499.034
Be 2 247.543
Be_sv 4 308.768
B 3 318.614
B_h 3 700.0
B_s 3 269.245
C 4 400.0
C_h 4 700.0
C_s 4 273.911
N 5 400.0
N_h 5 700.0
N_s 5 279.692
O 6 400.0
O_h 6 700.0
O_s 6 282.853
F 7 400.0
F_h 7 772.626
F_s 7 289.837
Ne 8 343.606
Na 1 101.968
Na_pv 7 259.561
Na_sv 9 645.64
Mg 2 200.0
Mg_pv 8 403.929
Mg_sv 10 495.223
Al 3 240.3
Si 4 245.345
P 5 255.04
P_h 5 390.202
S 6 258.689
S_h 6 402.436
Cl 7 262.472
Cl_h 7 409.136
Ar 8 266.408
K_pv 7 116.731
K_sv 9 259.264
Ca_pv 8 119.559
Ca_sv 10 266.622
Sc 3 154.763
Sc_sv 11 222.66
Ti 4 178.33
Ti_pv 10 222.335
Ti_sv 12 274.61
V 5 192.543
V_pv 11 263.673
V_sv 13 263.673
Cr 6 227.08
Cr_pv 12 265.681
Cr_sv 14 395.471
Mn 7 269.864
Mn_pv 13 269.864
Mn_sv 15 387.187
Fe 8 267.882
Fe_pv 14 293.238
Fe_sv 16 390.558
Co 9 267.968
Co_pv 15 271.042
Co_sv 17 390.362
Ni 10 269.532
Ni_pv 16 367.986
Cu 11 295.446
Cu_pv 17 368.648
Zn 12 276.723
Ga 3 134.678
Ga_d 13 282.691
Ga_h 13 404.601
Ge 4 173.807
Ge_d 14 310.294
Ge_h 14 410.425
As 5 208.702
As_d 15 288.651
Se 6 211.555
Br 7 216.285
Kr 8 185.331
Rb_pv 7 121.882
Rb_sv 9 220.112
Sr_sv 10 229.353
Y_sv 11 202.626
Zr_sv 12 229.898
Nb_pv 11 208.608
Nb_sv 13 293.235
Mo 6 224.584
Mo_pv 12 224.584
Mo_sv 14 242.676
Tc 7 228.694
Tc_pv 13 263.523
Tc_sv 15 318.703
Ru 8 213.271
Ru_pv 14 240.049
Ru_sv 16 318.855
Rh 9 228.996
Rh_pv 15 247.408
Pd 10 250.925
Pd_pv 16 250.925
Ag 11 249.844
Ag_pv 17 297.865
Cd 12 274.336
In 3 95.934
In_d 13 239.211
Sn 4 103.236
Sn_d 14 241.083
Sb 5 172.069
Te 6 174.982
I 7 175.647
Xe 8 153.118
Cs_sv 9 220.318
Ba_sv 10 187.181
La 11 219.292
La_s 9 136.53
Ce 12 273.042
Ce_3 11 176.506
Ce_h 12 299.9
Pr 13 272.941
Pr_3 11 181.719
Nd 14 253.189
Nd_3 11 182.619
Pm 15 258.627
Pm_3 11 176.959
Sm 16 257.515
Sm_3 11 177.087
Eu 17 249.668
Eu_2 8 99.328
Eu_3 9 129.057
Gd 18 256.472
Gd_3 9 154.332
Tb 19 264.824
Tb_3 9 155.613
Dy 20 255.467
Dy_3 9 155.713
Ho 21 257.168
Ho_3 9 154.137
Er 22 298.116
Er_2 8 119.75
Er_3 9 155.037
Tm 23 257.42
Tm_3 9 149.221
Yb 24 253.028
Yb_2 8 112.578
Yb_3 9 188.359
Lu 25 255.695
Lu_3 9 154.992
Hf 4 220.334
Hf_pv 10 220.334
Hf_sv 12 237.444
Ta 5 223.667
Ta_pv 11 223.667
W 6 223.057
W_sv 14 223.057
Re 7 226.216
Re_pv 13 226.216
Os 8 228.022
Os_pv 14 228.022
Ir 9 210.864
Pt 10 230.283
Pt_pv 16 294.607
Au 11 229.943
Hg 12 233.204
Tl 3 90.14
Tl_d 13 237.053
Pb 4 97.973
Pb_d 14 237.835
Bi 5 105.037
Bi_d 15 242.839
Po 6 159.707
Po_d 16 264.565
At 7 161.43
Rn 8 152.121
Fr_sv 9 214.54
Ra_sv 10 237.367
Ac 11 172.351
Th 12 247.306
Th_s 10 169.363
Pa 13 252.193
Pa_s 11 193.466
U 14 252.502
U_s 14 209.23
Np 15 254.26
Np_s 15 207.713
Pu 16 254.353
Pu_s 16 207.83
Am 17 255.875
Cm 18 257.953
Cf 20 414.614
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 250.0
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 477.779
Li 1 140.0
Li_sv 3 498.387
Be 2 247.951
Be_sv 4 308.45
B 3 318.762
B_h 3 700.0
B_s 3 269.251
C 4 400.0
C_h 4 700.0
C_s 4 273.704
N 5 400.0
N_h 5 700.0
N_s 5 279.424
O 6 400.0
O_h 6 700.0
O_s 6 282.604
F 7 400.0
F_h 7 772.351
F_s 7 289.647
Ne 8 343.403
Na 1 101.956
Na_pv 7 259.494
Na_sv 9 644.874
Mg 2 200.0
Mg_pv 8 403.538
Mg_sv 10 473.54
Al 3 240.957
Si 4 245.704
P 5 255.155
P_h 5 390.903
S 6 258.602
S_h 6 402.84
Cl 7 262.25
Cl_h 7 409.272
Ar 8 266.101
K_pv 7 116.596
K_sv 9 259.279
Ca_pv 8 119.552
Ca_sv 10 266.727
Sc 3 155.006
Sc_sv 11 222.7
Ti 4 178.52
Ti_pv 10 222.435
Ti_sv 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
Cr_sv 14 395.443
Mn 7 269.944
Mn_pv 13 269.944
Mn_sv 15 387.112
Fe 8 267.969
Fe_pv 14 293.303
Fe_sv 16 390.513
Co 9 268.056
Co_pv 15 270.871
Co_sv 17 390.343
Ni 10 269.618
Ni_pv 16 367.726
Cu 11 295.521
Cu_pv 17 368.406
Zn 12 276.847
Ga 3 134.8
Ga_d 13 282.829
Ga_h 13 404.723
Ge 4 173.969
Ge_d 14 310.448
Ge_h 14 410.604
As 5 208.87
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 11 202.554
Zr_sv 12 230.037
Nb_pv 11 207.263
Nb_sv 13 293.304
Mo 6 224.535
Mo_pv 12 224.535
Mo_sv 14 236.514
Tc 7 228.636
Tc_pv 13 263.345
Tc_sv 15 318.479
Ru 8 213.221
Ru_pv 14 239.907
Ru_sv 16 318.687
Rh 9 228.926
Rh_pv 15 247.321
Pd 10 250.832
Pd_pv 16 250.832
Ag 11 249.752
Ag_pv 17 297.68
Cd 12 274.265
In 3 96.062
In_d 13 239.196
Sn 4 103.318
Sn_d 14 241.107
Sb 5 172.301
Te 6 175.144
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 12 273.088
Ce_h 12 299.927
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_sv 14 223.126
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_pv 16 294.53
Au 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
Bi 5 105.071
Bi_d 15 242.856
Po 6 159.801
Po_d 16 264.606
At 7 161.481
Rn 8 152.086
Fr_sv 9 214.489
Ra_sv 10 237.216
Ac 11 170.048
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
Am 17 255.953
Cm 18 258.027

For calculations involving unoccupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_h_GW 1 700.0
He_GW 2 405.78
Li_AE_GW 3 433.699
Li_GW 1 112.104
Li_sv_GW 3 433.699
Be_GW 2 247.543
Be_sv_GW 4 537.454
B_GW 3 318.614
C_GW 4 413.992
C_GW_new 4 413.992
C_h_GW 4 741.689
N_GW 5 420.902
N_GW_new 5 420.902
N_h_GW 5 755.582
N_s_GW 5 296.495
O_GW 6 414.635
O_GW_new 6 434.431
O_h_GW 6 765.519
O_s_GW 6 334.664
F_GW 7 487.698
F_GW_new 7 487.698
F_h_GW 7 848.626
Ne_GW 8 432.275
Ne_s_GW 8 318.26
Na_sv_GW 9 372.853
Mg_GW 2 126.143
Mg_pv_GW 8 403.929
Mg_sv_GW 10 429.893
Al_GW 3 240.3
Al_sv_GW 11 411.109
Si_GW 4 245.345
Si_sv_GW 12 547.578
P_GW 5 255.04
S_GW 6 258.689
Cl_GW 7 262.472
Ar_GW 8 290.599
K_sv_GW 9 248.998
Ca_sv_GW 10 281.43
Sc_sv_GW 11 378.961
Ti_sv_GW 12 383.774
V_sv_GW 13 382.321
Cr_sv_GW 14 384.932
Mn_GW 7 278.466
Mn_sv_GW 15 384.627
Fe_GW 8 321.007
Fe_sv_GW 16 387.837
Co_GW 9 323.4
Co_sv_GW 17 387.491
Ni_GW 10 357.323
Ni_sv_GW 18 389.645
Cu_GW 11 417.039
Cu_sv_GW 19 391.688
Zn_GW 12 328.191
Zn_sv_GW 20 401.665
Ga_GW 3 134.678
Ga_d_GW 13 404.602
Ga_sv_GW 21 404.602
Ge_GW 4 173.807
Ge_d_GW 14 375.434
Ge_sv_GW 22 410.425
As_GW 5 208.702
As_sv_GW 23 415.313
Se_GW 6 211.555
Se_sv_GW 24 469.344
Br_GW 7 216.285
Br_sv_GW 25 475.692
Kr_GW 8 252.232
Rb_sv_GW 9 221.197
Sr_sv_GW 10 224.817
Y_sv_GW 11 339.758
Zr_sv_GW 12 346.364
Nb_sv_GW 13 353.872
Mo_sv_GW 14 344.914
Tc_sv_GW 15 351.044
Ru_sv_GW 16 348.106
Rh_GW 9 247.408
Rh_sv_GW 17 351.206
Pd_GW 10 250.925
Pd_sv_GW 18 356.093
Ag_GW 11 249.844
Ag_sv_GW 19 354.43
Cd_GW 12 254.045
Cd_sv_GW 20 361.806
In_d_GW 13 278.624
In_sv_GW 21 366.771
Sn_d_GW 14 260.066
Sn_sv_GW 22 368.778
Sb_GW 5 172.069
Sb_d_GW 15 263.1
Sb_sv_GW 23 372.491
Te_GW 6 174.982
Te_sv_GW 24 376.618
I_GW 7 175.647
I_sv_GW 25 381.674
Xe_GW 8 179.547
Xe_sv_GW 26 400.476
Cs_sv_GW 9 198.101
Ba_sv_GW 10 237.515
La_GW 11 313.688
Ce_GW 12 304.625
Hf_sv_GW 12 282.964
Ta_sv_GW 13 286.008
W_sv_GW 14 317.132
Re_sv_GW 15 317.012
Os_sv_GW 16 319.773
Ir_sv_GW 17 319.843
Pt_GW 10 248.716
Pt_sv_GW 18 323.669
Au_GW 11 248.344
Au_sv_GW 19 306.658
Hg_sv_GW 20 312.028
Tl_d_GW 15 237.053
Tl_sv_GW 21 316.583
Pb_d_GW 16 237.809
Pb_sv_GW 22 317.193
Bi_GW 5 146.53
Bi_d_GW 17 261.876
Bi_sv_GW 23 323.513
Po_d_GW 18 267.847
Po_sv_GW 24 326.618
At_d_GW 17 266.251
At_sv_GW 25 328.529
Rn_d_GW 18 268.495
Rn_sv_GW 26 331.173
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_h_GW 1 700.0
He_GW 2 404.806
Li_AE_GW 3 433.253
Li_GW 1 112.417
Li_sv_GW 3 433.253
Be_GW 2 247.951
Be_sv_GW 4 536.216
B_GW 3 318.762
C_GW 4 413.992
C_GW_new 4 413.992
C_h_GW 4 742.464
N_GW 5 420.681
N_GW_new 5 420.681
N_h_GW 5 755.833
N_s_GW 5 296.222
O_GW 6 414.315
O_GW_new 6 433.745
O_h_GW 6 765.442
O_s_GW 6 334.366
F_GW 7 487.335
F_GW_new 7 487.335
F_h_GW 7 847.822
Ne_GW 8 431.952
Ne_s_GW 8 317.594
Na_sv_GW 9 372.86
Mg_GW 2 126.671
Mg_pv_GW 8 403.538
Mg_sv_GW 10 430.099
Al_GW 3 240.957
Al_sv_GW 11 411.007
Si_GW 4 245.704
Si_sv_GW 12 546.548
P_GW 5 255.155
S_GW 6 258.602
Cl_GW 7 262.25
Ar_GW 8 290.518
K_sv_GW 9 248.606
Ca_sv_GW 10 281.209
Sc_sv_GW 11 378.598
Ti_sv_GW 12 383.48
V_sv_GW 13 382.093
Cr_sv_GW 14 384.753
Mn_GW 7 278.537
Mn_sv_GW 15 384.488
Fe_GW 8 321.044
Fe_sv_GW 16 387.727
Co_GW 9 323.447
Co_sv_GW 17 387.407
Ni_GW 10 357.352
Ni_sv_GW 18 389.485
Cu_GW 11 417.032
Cu_sv_GW 19 391.702
Zn_GW 12 328.312
Zn_sv_GW 20 401.745
Ga_GW 3 134.8
Ga_d_GW 13 404.723
Ga_sv_GW 21 404.723
Ge_GW 4 173.969
Ge_d_GW 14 375.614
Ge_sv_GW 22 410.604
As_GW 5 208.87
As_sv_GW 23 415.514
Se_GW 6 211.602
Se_sv_GW 24 469.258
Br_GW 7 216.224
Br_sv_GW 25 475.88
Kr_GW 8 252.563
Rb_sv_GW 9 220.92
Sr_sv_GW 10 224.532
Y_sv_GW 11 339.94
Zr_sv_GW 12 346.437
Nb_sv_GW 13 353.857
Mo_sv_GW 14 344.65
Tc_sv_GW 15 350.798
Ru_sv_GW 16 347.881
Rh_GW 9 247.321
Rh_sv_GW 17 350.989
Pd_GW 10 250.832
Pd_sv_GW 18 355.88
Ag_GW 11 249.752
Ag_sv_GW 19 354.226
Cd_GW 12 253.99
Cd_sv_GW 20 361.653
In_d_GW 13 278.582
In_sv_GW 21 366.636
Sn_d_GW 14 260.086
Sn_sv_GW 22 368.704
Sb_GW 5 172.301
Sb_d_GW 15 263.147
Sb_sv_GW 23 372.498
Te_GW 6 175.144
Te_sv_GW 24 376.686
I_GW 7 175.712
I_sv_GW 25 381.757
Xe_GW 8 179.528
Xe_sv_GW 26 400.581
Cs_sv_GW 9 198.012
Ba_sv_GW 10 237.484
La_GW 11 313.728
Ce_GW 12 304.649
Hf_sv_GW 12 282.716
Ta_sv_GW 13 285.798
W_sv_GW 14 316.943
Re_sv_GW 15 316.85
Os_sv_GW 16 319.628
Ir_sv_GW 17 319.708
Pt_GW 10 248.657
Pt_sv_GW 18 323.536
Au_GW 11 248.263
Au_sv_GW 19 306.52
Hg_sv_GW 20 311.949
Tl_d_GW 15 237.001
Tl_sv_GW 21 316.502
Pb_d_GW 16 237.793
Pb_sv_GW 22 317.138
Bi_GW 5 146.628
Bi_d_GW 17 261.89
Bi_sv_GW 23 323.502
Po_d_GW 18 267.666
Po_sv_GW 24 326.653
At_d_GW 17 266.303
At_sv_GW 25 328.597
Rn_d_GW 18 268.546
Rn_sv_GW 26 331.257

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.

For calculations involving mainly occupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 457.521
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 478.896
Li 1 140.0
Li_sv 3 499.034
Be 2 247.543
Be_sv 4 308.768
B 3 318.614
B_h 3 700.0
B_s 3 269.245
C 4 400.0
C_h 4 700.0
C_s 4 273.911
N 5 400.0
N_h 5 700.0
N_s 5 279.692
O 6 400.0
O_h 6 700.0
O_s 6 282.853
F 7 400.0
F_h 7 700.0
F_s 7 289.837
Ne 8 343.606
Na 1 101.968
Na_pv 7 259.561
Na_sv 9 645.64
Mg 2 126.143
Mg_pv 8 403.929
Mg_sv 10 495.223
Al 3 240.3
Si 4 245.345
P 5 255.04
P_h 5 390.202
S 6 258.689
S_h 6 402.436
Cl 7 262.472
Cl_h 7 409.136
Ar 8 266.408
K_pv 7 116.731
K_sv 9 259.264
Ca_pv 8 119.559
Ca_sv 10 266.622
Sc 3 154.763
Sc_sv 11 222.66
Ti 4 178.33
Ti_pv 10 222.335
Ti_sv 12 274.61
V 5 192.543
V_pv 11 263.673
V_sv 13 263.673
Cr 6 227.08
Cr_pv 12 265.681
Cr_sv 14 395.471
Mn 7 269.864
Mn_pv 13 269.864
Mn_sv 15 387.187
Fe 8 267.882
Fe_pv 14 293.238
Fe_sv 16 390.558
Co 9 267.968
Co_pv 15 271.042
Co_sv 17 390.362
Ni 10 269.532
Ni_pv 16 367.986
Cu 11 295.446
Cu_pv 17 368.648
Zn 12 276.723
Ga 3 134.678
Ga_d 13 282.691
Ga_h 13 404.601
Ge 4 173.807
Ge_d 14 310.294
Ge_h 14 410.425
As 5 208.702
As_d 15 288.651
Se 6 211.555
Br 7 216.285
Kr 8 185.331
Rb_pv 7 121.882
Rb_sv 9 220.112
Sr_sv 10 229.353
Y_sv 11 202.626
Zr_sv 12 229.898
Nb_pv 11 208.608
Nb_sv 13 293.235
Mo 6 224.584
Mo_pv 12 224.584
Mo_sv 14 242.676
Tc 7 228.694
Tc_pv 13 263.523
Tc_sv 15 318.703
Ru 8 213.271
Ru_pv 14 240.049
Ru_sv 16 318.855
Rh 9 228.996
Rh_pv 15 247.408
Pd 10 250.925
Pd_pv 16 250.925
Ag 11 249.844
Ag_pv 17 297.865
Cd 12 274.336
In 3 95.934
In_d 13 239.211
Sn 4 103.236
Sn_d 14 241.083
Sb 5 172.069
Te 6 174.982
I 7 175.647
Xe 8 153.118
Cs_sv 9 220.318
Ba_sv 10 187.181
La 11 219.292
La_s 9 136.53
Ce 12 273.042
Ce_3 11 176.506
Ce_h 12 299.9
Pr 13 272.941
Pr_3 11 181.719
Nd 14 253.189
Nd_3 11 182.619
Pm 15 258.627
Pm_3 11 176.959
Sm 16 257.515
Sm_3 11 177.087
Eu 17 249.668
Eu_2 8 99.328
Eu_3 9 129.057
Gd 18 256.472
Gd_3 9 154.332
Tb 19 264.824
Tb_3 9 155.613
Dy 20 255.467
Dy_3 9 155.713
Ho 21 257.168
Ho_3 9 154.137
Er 22 298.116
Er_2 8 119.75
Er_3 9 155.037
Tm 23 257.42
Tm_3 9 149.221
Yb 24 253.028
Yb_2 8 112.578
Lu 25 255.695
Lu_3 9 154.992
Hf 4 220.334
Hf_pv 10 220.334
Hf_sv 12 237.444
Ta 5 223.667
Ta_pv 11 223.667
W 6 223.057
W_pv 12 223.057
Re 7 226.216
Re_pv 13 226.216
Os 8 228.022
Os_pv 14 228.022
Ir 9 210.864
Pt 10 230.283
Pt_pv 16 294.607
Au 11 229.943
Hg 12 233.204
Tl 3 90.14
Tl_d 13 237.053
Pb 4 97.973
Pb_d 14 237.835
Bi 5 105.037
Bi_d 15 242.839
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 11 172.351
Th 12 247.306
Th_s 10 169.363
Pa 13 252.193
Pa_s 11 193.466
U 14 252.502
U_s 14 209.23
Np 15 254.26
Np_s 15 207.713
Pu 16 254.353
Pu_s 16 207.83
Am 17 255.875
Cm 18 257.953
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 250.0
H.25 0.25 250.0
H.33 0.33 250.0
H.42 0.42 250.0
H.5 0.5 250.0
H.58 0.58 250.0
H.66 0.66 250.0
H.75 0.75 250.0
H1.25 1.25 250.0
H1.33 1.33 250.0
H1.5 1.5 250.0
H1.66 1.66 250.0
H1.75 1.75 250.0
H_AE 1 1000.0
H_h 1 700.0
H_s 1 200.0
He 2 477.779
Li 1 140.0
Li_sv 3 498.387
Be 2 247.951
Be_sv 4 308.45
B 3 318.762
B_h 3 700.0
B_s 3 269.251
C 4 400.0
C_h 4 700.0
C_s 4 273.704
N 5 400.0
N_h 5 700.0
N_s 5 279.424
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 7 289.647
Ne 8 343.403
Na 1 101.956
Na_pv 7 259.494
Na_sv 9 644.874
Mg 2 213.415
Mg_pv 8 403.538
Mg_sv 10 473.54
Al 3 240.957
Si 4 245.704
P 5 255.155
P_h 5 390.903
S 6 258.602
S_h 6 402.84
Cl 7 262.25
Cl_h 7 409.272
Ar 8 266.101
K_pv 7 116.596
K_sv 9 259.279
Ca_pv 8 119.552
Ca_sv 10 266.727
Sc 3 155.006
Sc_sv 11 222.7
Ti 4 178.52
Ti_pv 10 222.435
Ti_sv 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
Cr_sv 14 395.443
Mn 7 269.944
Mn_pv 13 269.944
Mn_sv 15 387.112
Fe 8 267.969
Fe_pv 14 293.303
Fe_sv 16 390.513
Co 9 268.056
Co_pv 15 270.871
Co_sv 17 390.343
Ni 10 269.618
Ni_pv 16 367.726
Cu 11 295.521
Cu_pv 17 368.406
Zn 12 276.847
Ga 3 134.8
Ga_d 13 282.829
Ga_h 13 404.723
Ge 4 173.969
Ge_d 14 310.448
Ge_h 14 410.604
As 5 208.87
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 11 202.554
Zr_sv 12 230.037
Nb_pv 11 207.263
Nb_sv 13 293.304
Mo 6 224.535
Mo_pv 12 224.535
Mo_sv 14 236.514
Tc 7 228.636
Tc_pv 13 263.345
Tc_sv 15 318.479
Ru 8 213.221
Ru_pv 14 239.907
Ru_sv 16 318.687
Rh 9 228.926
Rh_pv 15 247.321
Pd 10 250.832
Pd_pv 16 250.832
Ag 11 249.752
Ag_pv 17 297.68
Cd 12 274.265
In 3 96.062
In_d 13 239.196
Sn 4 103.318
Sn_d 14 241.107
Sb 5 172.301
Te 6 175.144
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 12 273.088
Ce_h 12 299.927
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_pv 16 294.53
Au 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
Bi 5 105.071
Bi_d 15 242.856
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
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
Am 17 255.953
Cm 18 258.027

For calculations involving unoccupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_h_GW 1 700.0
He_GW 2 405.78
Li_AE_GW 3 433.699
Li_GW 1 112.104
Li_sv_GW 3 433.699
Be_GW 2 247.543
Be_sv_GW 4 537.454
B_GW 3 318.614
C_GW 4 413.992
C_GW_new 4 413.992
N_GW 5 420.902
N_GW_new 5 420.902
N_s_GW 5 296.495
O_GW 6 414.635
O_GW_new 6 434.431
O_s_GW 6 334.664
F_GW 7 487.698
F_GW_new 7 487.698
Ne_GW 8 318.26
Ne_GW_soft 8 318.26
Na_sv_GW 9 260.065
Mg_GW 2 126.143
Mg_pv_GW 8 403.929
Mg_sv_GW 10 429.893
Al_GW 3 240.3
Al_sv_GW 11 411.109
Si_GW 4 245.345
Si_sv_GW 12 547.578
P_GW 5 255.04
S_GW 6 258.689
Cl_GW 7 262.472
Ar_GW 8 266.408
K_sv_GW 9 248.998
Ca_sv_GW 10 281.43
Sc_sv_GW 11 285.066
Ti_sv_GW 12 285.998
V_sv_GW 13 323.07
Cr_sv_GW 14 328.282
Mn_GW 7 278.466
Mn_sv_GW 15 357.944
Fe_GW 8 321.007
Fe_sv_GW 16 364.719
Co_GW 9 323.4
Co_sv_GW 17 363.77
Ni_GW 10 357.323
Ni_sv_GW 18 413.475
Cu_GW 11 417.039
Cu_pv_GW 17 467.331
Zn_GW 12 328.191
Zn_pv_GW 18 360.246
Zn_sv_GW 20 496.604
Ga_GW 3 134.678
Ga_d_GW 13 404.602
Ga_pv_GW 19 423.002
Ga_sv_GW 21 503.418
Ge_GW 4 173.807
Ge_d_GW 14 310.294
Ge_sv_GW 22 454.489
As_GW 5 208.702
Se_GW 6 211.555
Br_GW 7 216.285
Kr_GW 8 185.331
Rb_sv_GW 9 221.197
Sr_sv_GW 10 224.817
Y_sv_GW 11 229.276
Zr_sv_GW 12 282.431
Nb_sv_GW 13 285.792
Mo_sv_GW 14 311.905
Tc_sv_GW 15 318.11
Ru_pv_GW 14 240.049
Ru_sv_GW 16 321.2
Rh_GW 9 247.408
Rh_pv_GW 15 247.408
Rh_sv_GW 17 320.091
Pd_GW 10 250.925
Ag_GW 11 249.844
Cd_GW 12 254.045
Cd_pv_GW 18 396.766
Cd_sv_GW 20 651.254
In_d_GW 13 278.624
Sn_d_GW 14 260.066
Sb_GW 5 172.069
Sb_d_GW 15 263.1
Te_GW 6 174.982
I_GW 7 175.647
Xe_GW 8 179.547
Cs_sv_GW 9 198.101
Ba_sv_GW 10 237.515
Ce_GW 12 304.625
Hf_sv_GW 12 282.964
Ta_sv_GW 13 286.008
W_sv_GW 14 317.132
Re_sv_GW 15 317.012
Os_sv_GW 16 319.773
Ir_sv_GW 17 319.843
Pt_GW 10 248.716
Pt_pv_GW 16 248.716
Pt_sv_GW 18 323.669
Au_GW 11 248.344
Au_pv_GW 17 248.344
Pb_d_GW 14 237.809
Bi_GW 5 146.53
Bi_d_GW 15 242.839
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H_GW 1 300.0
H_h_GW 1 700.0
He_GW 2 404.806
Li_AE_GW 3 433.253
Li_GW 1 112.417
Li_sv_GW 3 433.253
Be_GW 2 247.951
Be_sv_GW 4 536.216
B_GW 3 318.762
C_GW 4 413.992
C_GW_new 4 413.992
N_GW 5 420.681
N_GW_new 5 420.681
N_s_GW 5 296.222
O_GW 6 414.315
O_GW_new 6 433.745
O_s_GW 6 334.366
F_GW 7 487.335
F_GW_new 7 487.335
Ne_GW 8 317.594
Ne_GW_soft 8 317.594
Na_sv_GW 9 260.372
Mg_GW 2 126.671
Mg_pv_GW 8 403.538
Mg_sv_GW 10 430.099
Al_GW 3 240.957
Al_sv_GW 11 411.007
Si_GW 4 245.704
Si_sv_GW 12 546.548
P_GW 5 255.155
S_GW 6 258.602
Cl_GW 7 262.25
Ar_GW 8 266.101
K_sv_GW 9 248.606
Ca_sv_GW 10 281.209
Sc_sv_GW 11 284.878
Ti_sv_GW 12 285.665
V_sv_GW 13 322.537
Cr_sv_GW 14 327.752
Mn_GW 7 278.537
Mn_sv_GW 15 357.618
Fe_GW 8 321.044
Fe_sv_GW 16 364.41
Co_GW 9 323.447
Co_sv_GW 17 363.483
Ni_GW 10 357.352
Ni_sv_GW 18 413.158
Cu_GW 11 417.032
Cu_pv_GW 17 466.991
Zn_GW 12 328.312
Zn_pv_GW 18 360.353
Zn_sv_GW 20 496.249
Ga_GW 3 134.8
Ga_d_GW 13 404.723
Ga_pv_GW 19 422.753
Ga_sv_GW 21 503.451
Ge_GW 4 173.969
Ge_d_GW 14 310.448
Ge_sv_GW 22 454.654
As_GW 5 208.87
Se_GW 6 211.602
Br_GW 7 216.224
Kr_GW 8 185.392
Rb_sv_GW 9 220.92
Sr_sv_GW 10 224.532
Y_sv_GW 11 229.027
Zr_sv_GW 12 282.169
Nb_sv_GW 13 285.574
Mo_sv_GW 14 311.692
Tc_sv_GW 15 317.903
Ru_pv_GW 14 239.907
Ru_sv_GW 16 320.997
Rh_GW 9 247.321
Rh_pv_GW 15 247.321
Rh_sv_GW 17 319.891
Pd_GW 10 250.832
Ag_GW 11 249.752
Cd_GW 12 253.99
Cd_pv_GW 18 396.576
Cd_sv_GW 20 650.91
In_d_GW 13 278.582
Sn_d_GW 14 260.086
Sb_GW 5 172.301
Sb_d_GW 15 263.147
Te_GW 6 175.144
I_GW 7 175.712
Xe_GW 8 179.528
Cs_sv_GW 9 198.012
Ba_sv_GW 10 237.484
Ce_GW 12 304.649
Hf_sv_GW 12 282.716
Ta_sv_GW 13 285.798
W_sv_GW 14 316.943
Re_sv_GW 15 316.85
Os_sv_GW 16 319.628
Ir_sv_GW 17 319.708
Pt_GW 10 248.657
Pt_pv_GW 16 248.657
Pt_sv_GW 18 323.536
Au_GW 11 248.263
Au_pv_GW 17 248.263
Pb_d_GW 14 237.793
Bi_GW 5 146.628
Bi_d_GW 15 242.856

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 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
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
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
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
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

For calculations involving unoccupied states

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
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

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
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]

Related tags and sections

Category:Pseudopotentials, POTCAR, Theory:Pseudopotential_basics, Projector-augmented-wave_formalism, Construction:Choosing_pseudopotentials

References

  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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