Available pseudopotentials: Difference between revisions

From VASP Wiki
VisualWikitext
Line 29: Line 29:


====For calculations involving mainly occupied states====
====For calculations involving mainly occupied states====
:[[Available_PAW_PBE.64_potentials_for_occupied_states_calculations|List of PBE potentials.]]
:{| class="wikitable sortable mw-collapsible mw-collapsed"
:[[Available_PAW_LDA.64_potentials_for_occupied_states_calculations|List of LDA potentials.]]
| colspan="4" style="text-align:center"| List of PBE potentials
|-
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
|-
            | H || 1 || <math>1s^{1}</math> || 250.0
            |-
            | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0
            |-
            | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0
            |-
            | H.42 || 0.42 || <math>1s^{0.42}</math> || 250.0
            |-
            | H.5 || 0.5 || <math>1s^{0.5}</math> || 250.0
            |-
            | H.58 || 0.58 || <math>1s^{0.58}</math> || 250.0
            |-
            | H.66 || 0.66 || <math>1s^{0.66}</math> || 250.0
            |-
            | H.75 || 0.75 || <math>1s^{0.75}</math> || 250.0
            |-
            | H1.25 || 1.25 || <math>1s^{1.25}</math> || 250.0
            |-
            | H1.33 || 1.33 || <math>1s^{1.33}</math> || 250.0
            |-
            | H1.5 || 1.5 || <math>1s^{1.5}</math> || 250.0
            |-
            | H1.66 || 1.66 || <math>1s^{1.66}</math> || 250.0
            |-
            | H1.75 || 1.75 || <math>1s^{1.75}</math> || 250.0
            |-
            | H_AE || 1 || <math>1s^{1}</math> || 1000.0
            |-
            | H_h || 1 || <math>1s^{1}</math> || 700.0
            |-
            | H_s || 1 || <math>1s^{1}</math> || 200.0
            |-
            | He || 2 || <math>1s^{2}</math> || 478.896
            |-
            | He_AE || 2 || <math>1s^{2}</math> || 2135.871
            |-
            | Li || 1 || <math>2s^{1}</math> || 140.0
            |-
            | Li_sv || 3 || <math>1s^{2} 2s^{1}</math> || 499.034
            |-
            | Be || 2 || <math>2s^{1.99} 2p^{0.01}</math> || 247.543
            |-
            | Be_sv || 4 || <math>1s^{2} 2s^{1.99} 2p^{0.01}</math> || 308.768
            |-
            | B || 3 || <math>2s^{2} 2p^{1}</math> || 318.614
            |-
            | B_h || 3 || <math>2s^{2} 2p^{1}</math> || 700.0
            |-
            | B_s || 3 || <math>2s^{2} 2p^{1}</math> || 269.245
            |-
            | C || 4 || <math>2s^{2} 2p^{2}</math> || 400.0
            |-
            | C_h || 4 || <math>2s^{2} 2p^{2}</math> || 741.689
            |-
            | C_s || 4 || <math>2s^{2} 2p^{2}</math> || 273.911
            |-
            | N || 5 || <math>2s^{2} 2p^{3}</math> || 400.0
            |-
            | N_h || 5 || <math>2s^{2} 2p^{3}</math> || 755.582
            |-
            | N_s || 5 || <math>2s^{2} 2p^{3}</math> || 279.692
            |-
            | O || 6 || <math>2s^{2} 2p^{4}</math> || 400.0
            |-
            | O_h || 6 || <math>2s^{2} 2p^{4}</math> || 765.519
            |-
            | O_s || 6 || <math>2s^{2} 2p^{4}</math> || 282.853
            |-
            | F || 7 || <math>2s^{2} 2p^{5}</math> || 400.0
            |-
            | F_h || 7 || <math>2s^{2} 2p^{5}</math> || 772.626
            |-
            | F_s || 7 || <math>2s^{2} 2p^{5}</math> || 289.837
            |-
            | Ne || 8 || <math>2s^{2} 2p^{6}</math> || 343.606
            |-
            | Na || 1 || <math>3s^{1}</math> || 101.968
            |-
            | Na_pv || 7 || <math>2p^{6} 3s^{1}</math> || 259.561
            |-
            | Na_sv || 9 || <math>2s^{2} 2p^{6} 3s^{1}</math> || 645.64
            |-
            | Mg || 2 || <math>3s^{2}</math> || 200.0
            |-
            | Mg_pv || 8 || <math>2p^{6} 3s^{2}</math> || 403.929
            |-
            | Mg_sv || 10 || <math>2s^{2} 2p^{6} 3s^{2}</math> || 495.223
            |-
            | Al || 3 || <math>3s^{2} 3p^{1}</math> || 240.3
            |-
            | Si || 4 || <math>3s^{2} 3p^{2}</math> || 245.345
            |-
            | P || 5 || <math>3s^{2} 3p^{3}</math> || 255.04
            |-
            | P_h || 5 || <math>3s^{2} 3p^{3}</math> || 390.202
            |-
            | S || 6 || <math>3s^{2} 3p^{4}</math> || 258.689
            |-
            | S_h || 6 || <math>3s^{2} 3p^{4}</math> || 402.436
            |-
            | Cl || 7 || <math>3s^{2} 3p^{5}</math> || 262.472
            |-
            | Cl_h || 7 || <math>3s^{2} 3p^{5}</math> || 409.136
            |-
            | Ar || 8 || <math>3s^{2} 3p^{6}</math> || 266.408
            |-
            | K_pv || 7 || <math>3p^{6} 4s^{1}</math> || 116.731
            |-
            | K_sv || 9 || <math>3s^{2} 3p^{6} 4s^{1}</math> || 259.264
            |-
            | Ca_pv || 8 || <math>3p^{6} 4s^{2}</math> || 119.559
            |-
            | Ca_sv || 10 || <math>3s^{2} 3p^{6} 4s^{2}</math> || 266.622
            |-
            | Sc || 3 || <math>3d^{2} 4s^{1}</math> || 154.763
            |-
            | Sc_sv || 11 || <math>3s^{2} 3p^{6} 3d^{2} 4s^{1}</math> || 222.66
            |-
            | Ti || 4 || <math>3d^{3} 4s^{1}</math> || 178.33
            |-
            | Ti_pv || 10 || <math>3p^{6} 3d^{3} 4s^{1}</math> || 222.335
            |-
            | Ti_sv || 12 || <math>3s^{2} 3p^{6} 3d^{3} 4s^{1}</math> || 274.61
            |-
            | V || 5 || <math>3d^{4} 4s^{1}</math> || 192.543
            |-
            | V_pv || 11 || <math>3p^{6} 3d^{4} 4s^{1}</math> || 263.673
            |-
            | V_sv || 13 || <math>3s^{2} 3p^{6} 3d^{4} 4s^{1}</math> || 263.673
            |-
            | Cr || 6 || <math>3d^{5} 4s^{1}</math> || 227.08
            |-
            | Cr_pv || 12 || <math>3p^{6} 3d^{5} 4s^{1}</math> || 265.681
            |-
            | Cr_sv || 14 || <math>3s^{2} 3p^{6} 3d^{5} 4s^{1}</math> || 395.471
            |-
            | Mn || 7 || <math>3d^{6} 4s^{1}</math> || 269.864
            |-
            | Mn_pv || 13 || <math>3p^{6} 3d^{6} 4s^{1}</math> || 269.864
            |-
            | Mn_sv || 15 || <math>3s^{2} 3p^{6} 3d^{6} 4s^{1}</math> || 387.187
            |-
            | Fe || 8 || <math>3d^{7} 4s^{1}</math> || 267.882
            |-
            | Fe_pv || 14 || <math>3p^{6} 3d^{7} 4s^{1}</math> || 293.238
            |-
            | Fe_sv || 16 || <math>3s^{2} 3p^{6} 3d^{7} 4s^{1}</math> || 390.558
            |-
            | Co || 9 || <math>3d^{8} 4s^{1}</math> || 267.968
            |-
            | Co_pv || 15 || <math>3p^{6} 3d^{8} 4s^{1}</math> || 271.042
            |-
            | Co_sv || 17 || <math>3s^{2} 3p^{6} 3d^{8} 4s^{1}</math> || 390.362
            |-
            | Ni || 10 || <math>3d^{9} 4s^{1}</math> || 269.532
            |-
            | Ni_pv || 16 || <math>3p^{6} 3d^{9} 4s^{1}</math> || 367.986
            |-
            | Cu || 11 || <math>3d^{10} 4s^{1}</math> || 295.446
            |-
            | Cu_pv || 17 || <math>3p^{6} 3d^{10} 4s^{1}</math> || 368.648
            |-
            | Zn || 12 || <math>3d^{10} 4s^{2}</math> || 276.723
            |-
            | Ga || 3 || <math>4s^{2} 4p^{1}</math> || 134.678
            |-
            | Ga_d || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 282.691
            |-
            | Ga_h || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 404.601
            |-
            | Ge || 4 || <math>4s^{2} 4p^{2}</math> || 173.807
            |-
            | Ge_d || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 310.294
            |-
            | Ge_h || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 410.425
            |-
            | As || 5 || <math>4s^{2} 4p^{3}</math> || 208.702
            |-
            | As_d || 15 || <math>3d^{10} 4s^{2} 4p^{3}</math> || 288.651
            |-
            | Se || 6 || <math>4s^{2} 4p^{4}</math> || 211.555
            |-
            | Br || 7 || <math>4s^{2} 4p^{5}</math> || 216.285
            |-
            | Kr || 8 || <math>4s^{2} 4p^{6}</math> || 185.331
            |-
            | Rb_pv || 7 || <math>4p^{6} 4d^{0.001} 5s^{0.999}</math> || 121.882
            |-
            | Rb_sv || 9 || <math>4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}</math> || 220.112
            |-
            | Sr_sv || 10 || <math>4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}</math> || 229.353
            |-
            | Y_sv || 11 || <math>4s^{2} 4p^{6} 4d^{2} 5s^{1}</math> || 202.626
            |-
            | Zr_sv || 12 || <math>4s^{2} 4p^{6} 4d^{3} 5s^{1}</math> || 229.898
            |-
            | Nb_pv || 11 || <math>4p^{6} 4d^{4} 5s^{1}</math> || 208.608
            |-
            | Nb_sv || 13 || <math>4s^{2} 4p^{6} 4d^{4} 5s^{1}</math> || 293.235
            |-
            | Mo || 6 || <math>4d^{5} 5s^{1}</math> || 224.584
            |-
            | Mo_pv || 12 || <math>4p^{6} 4d^{5} 5s^{1}</math> || 224.584
            |-
            | Mo_sv || 14 || <math>4s^{2} 4p^{6} 4d^{5} 5s^{1}</math> || 242.676
            |-
            | Tc || 7 || <math>4d^{6} 5s^{1}</math> || 228.694
            |-
            | Tc_pv || 13 || <math>4p^{6} 4d^{6} 5s^{1}</math> || 263.523
            |-
            | Tc_sv || 15 || <math>4s^{2} 4p^{6} 4d^{6} 5s^{1}</math> || 318.703
            |-
            | Ru || 8 || <math>4d^{7} 5s^{1}</math> || 213.271
            |-
            | Ru_pv || 14 || <math>4p^{6} 4d^{7} 5s^{1}</math> || 240.049
            |-
            | Ru_sv || 16 || <math>4s^{2} 4p^{6} 4d^{7} 5s^{1}</math> || 318.855
            |-
            | Rh || 9 || <math>4d^{8} 5s^{1}</math> || 228.996
            |-
            | Rh_pv || 15 || <math>4p^{6} 4d^{8} 5s^{1}</math> || 247.408
            |-
            | Pd || 10 || <math>4d^{9} 5s^{1}</math> || 250.925
            |-
            | Pd_pv || 16 || <math>4p^{6} 4d^{9} 5s^{1}</math> || 250.925
            |-
            | Ag || 11 || <math>4d^{10} 5s^{1}</math> || 249.844
            |-
            | Ag_pv || 17 || <math>4p^{6} 4d^{10} 5s^{1}</math> || 297.865
            |-
            | Cd || 12 || <math>4d^{10} 5s^{2}</math> || 274.336
            |-
            | In || 3 || <math>5s^{2} 5p^{1}</math> || 95.934
            |-
            | In_d || 13 || <math>4d^{10} 5s^{2} 5p^{1}</math> || 239.211
            |-
            | Sn || 4 || <math>5s^{2} 5p^{2}</math> || 103.236
            |-
            | Sn_d || 14 || <math>4d^{10} 5s^{2} 5p^{2}</math> || 241.083
            |-
            | Sb || 5 || <math>5s^{2} 5p^{3}</math> || 172.069
            |-
            | Te || 6 || <math>5s^{2} 5p^{4}</math> || 174.982
            |-
            | I || 7 || <math>5s^{2} 5p^{5}</math> || 175.647
            |-
            | Xe || 8 || <math>5s^{2} 5p^{6}</math> || 153.118
            |-
            | Cs_sv || 9 || <math>5s^{2} 5p^{6} 6s^{1}</math> || 220.318
            |-
            | Ba_sv || 10 || <math>5s^{2} 5p^{6} 5d^{0.01} 6s^{1.99}</math> || 187.181
            |-
            | La || 11 || <math>4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}</math> || 219.292
            |-
            | La_s || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 136.53
            |-
            | Ce || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 273.042
            |-
            | Ce_3 || 11 || <math>5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 176.506
            |-
            | Ce_h || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 299.9
            |-
            | Pr || 13 || <math>4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 337.25
            |-
            | Pr_3 || 11 || <math>5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 181.719
            |-
            | Pr_h || 13 || <math>4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 400.742
            |-
            | Nd || 14 || <math>4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 338.34
            |-
            | Nd_3 || 11 || <math>5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 182.619
            |-
            | Nd_h || 14 || <math>4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 402.016
            |-
            | Pm || 15 || <math>4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 340.358
            |-
            | Pm_3 || 11 || <math>5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 176.959
            |-
            | Pm_h || 15 || <math>4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 404.406
            |-
            | Sm || 16 || <math>4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 341.177
            |-
            | Sm_3 || 11 || <math>5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 177.087
            |-
            | Sm_h || 16 || <math>4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 405.382
            |-
            | Eu || 17 || <math>4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 344.705
            |-
            | Eu_2 || 8 || <math>5p^{6} 6s^{2}</math> || 99.328
            |-
            | Eu_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 129.057
            |-
            | Eu_h || 17 || <math>4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 403.212
            |-
            | Gd || 18 || <math>4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 342.859
            |-
            | Gd_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 154.332
            |-
            | Gd_h || 18 || <math>4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 407.403
            |-
            | Tb || 19 || <math>4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 340.855
            |-
            | Tb_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 155.613
            |-
            | Tb_h || 19 || <math>4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 405.043
            |-
            | Dy || 20 || <math>4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 341.547
            |-
            | Dy_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 155.713
            |-
            | Dy_h || 20 || <math>4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 405.886
            |-
            | Ho || 21 || <math>4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 343.845
            |-
            | Ho_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 154.137
            |-
            | Ho_h || 21 || <math>4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 415.91
            |-
            | Er || 22 || <math>4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 346.295
            |-
            | Er_2 || 8 || <math>5p^{6} 6s^{2}</math> || 119.75
            |-
            | Er_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 155.037
            |-
            | Er_h || 22 || <math>4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 429.583
            |-
            | Tm || 23 || <math>4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 344.206
            |-
            | Tm_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 149.221
            |-
            | Tm_h || 23 || <math>4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 419.812
            |-
            | Yb || 24 || <math>4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 344.312
            |-
            | Yb_2 || 8 || <math>5p^{6} 6s^{2}</math> || 112.578
            |-
            | Yb_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 188.359
            |-
            | Yb_h || 24 || <math>4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}</math> || 409.285
            |-
            | Lu || 25 || <math>4f^{14} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 255.695
            |-
            | Lu_3 || 9 || <math>5p^{6} 5d^{1} 6s^{2}</math> || 154.992
            |-
            | Hf || 4 || <math>5d^{3} 6s^{1}</math> || 220.334
            |-
            | Hf_pv || 10 || <math>5p^{6} 5d^{3} 6s^{1}</math> || 220.334
            |-
            | Hf_sv || 12 || <math>5s^{2} 5p^{6} 5d^{4}</math> || 237.444
            |-
            | Ta || 5 || <math>5d^{4} 6s^{1}</math> || 223.667
            |-
            | Ta_pv || 11 || <math>5p^{6} 5d^{4} 6s^{1}</math> || 223.667
            |-
            | W || 6 || <math>5d^{5} 6s^{1}</math> || 223.057
            |-
            | W_sv || 14 || <math>5s^{2} 5p^{6} 5d^{5} 6s^{1}</math> || 223.057
            |-
            | Re || 7 || <math>5d^{6} 6s^{1}</math> || 226.216
            |-
            | Re_pv || 13 || <math>5p^{6} 5d^{6} 6s^{1}</math> || 226.216
            |-
            | Os || 8 || <math>5d^{7} 6s^{1}</math> || 228.022
            |-
            | Os_pv || 14 || <math>5p^{6} 5d^{7} 6s^{1}</math> || 228.022
            |-
            | Ir || 9 || <math>5d^{8} 6s^{1}</math> || 210.864
            |-
            | Pt || 10 || <math>5d^{9} 6s^{1}</math> || 230.283
            |-
            | Pt_pv || 16 || <math>5p^{6} 5d^{9} 6s^{1}</math> || 294.607
            |-
            | Au || 11 || <math>5d^{10} 6s^{1}</math> || 229.943
            |-
            | Hg || 12 || <math>5d^{10} 6s^{2}</math> || 233.204
            |-
            | Tl || 3 || <math>6s^{2} 6p^{1}</math> || 90.14
            |-
            | Tl_d || 13 || <math>5d^{10} 6s^{2} 6p^{1}</math> || 237.053
            |-
            | Pb || 4 || <math>6s^{2} 6p^{2}</math> || 97.973
            |-
            | Pb_d || 14 || <math>5d^{10} 6s^{2} 6p^{2}</math> || 237.835
            |-
            | Bi || 5 || <math>6s^{2} 6p^{3}</math> || 105.037
            |-
            | Bi_d || 15 || <math>5d^{10} 6s^{2} 6p^{3}</math> || 242.839
            |-
            | Po || 6 || <math>6s^{2} 6p^{4}</math> || 159.707
            |-
            | Po_d || 16 || <math>5d^{10} 6s^{2} 6p^{4}</math> || 264.565
            |-
            | At || 7 || <math>6s^{2} 6p^{5}</math> || 161.43
            |-
            | Rn || 8 || <math>6s^{2} 6p^{6}</math> || 151.497
            |-
            | Fr_sv || 9 || <math>6s^{2} 6p^{6} 7s^{1}</math> || 214.54
            |-
            | Ra_sv || 10 || <math>6s^{2} 6p^{6} 7s^{2}</math> || 237.367
            |-
            | Ac || 11 || <math>6s^{2} 6p^{6} 6d^{1} 7s^{2}</math> || 172.351
            |-
            | Th || 12 || <math>5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}</math> || 247.306
            |-
            | Th_s || 10 || <math>5f^{1} 6p^{6} 6d^{1} 7s^{2}</math> || 169.363
            |-
            | Pa || 13 || <math>5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 252.193
            |-
            | Pa_s || 11 || <math>5f^{1} 6p^{6} 6d^{2} 7s^{2}</math> || 193.466
            |-
            | U || 14 || <math>5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 252.502
            |-
            | U_s || 14 || <math>5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 209.23
            |-
            | Np || 15 || <math>5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 254.26
            |-
            | Np_s || 15 || <math>5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 207.713
            |-
            | Pu || 16 || <math>5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 254.353
            |-
            | Pu_s || 16 || <math>5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 207.83
            |-
            | Am || 17 || <math>5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 255.875
            |-
            | Cm || 18 || <math>5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 257.953
            |-
            | Cf || 20 || <math>5f^{8} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 414.614
            |}
 
:{| class="wikitable sortable mw-collapsible mw-collapsed"
| colspan="4" style="text-align:center"| List of LDA potentials
|-
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV]
|-
            | H || 1 || <math>1s^{1}</math> || 250.0
            |-
            | H.25 || 0.25 || <math>1s^{0.25}</math> || 250.0
            |-
            | H.33 || 0.33 || <math>1s^{0.33}</math> || 250.0
            |-
            | H.42 || 0.42 || <math>1s^{0.42}</math> || 250.0
            |-
            | H.5 || 0.5 || <math>1s^{0.5}</math> || 250.0
            |-
            | H.58 || 0.58 || <math>1s^{0.58}</math> || 250.0
            |-
            | H.66 || 0.66 || <math>1s^{0.66}</math> || 250.0
            |-
            | H.75 || 0.75 || <math>1s^{0.75}</math> || 250.0
            |-
            | H1.25 || 1.25 || <math>1s^{1.25}</math> || 250.0
            |-
            | H1.33 || 1.33 || <math>1s^{1.33}</math> || 250.0
            |-
            | H1.5 || 1.5 || <math>1s^{1.5}</math> || 250.0
            |-
            | H1.66 || 1.66 || <math>1s^{1.66}</math> || 250.0
            |-
            | H1.75 || 1.75 || <math>1s^{1.75}</math> || 250.0
            |-
            | H_AE || 1 || <math>1s^{1}</math> || 1000.0
            |-
            | H_h || 1 || <math>1s^{1}</math> || 700.0
            |-
            | H_s || 1 || <math>1s^{1}</math> || 200.0
            |-
            | He || 2 || <math>1s^{2}</math> || 477.779
            |-
            | Li || 1 || <math>2s^{1}</math> || 140.0
            |-
            | Li_sv || 3 || <math>1s^{2} 2s^{1}</math> || 498.387
            |-
            | Be || 2 || <math>2s^{1.9999} 2p^{0.001}</math> || 247.951
            |-
            | Be_sv || 4 || <math>1s^{2} 2s^{1.9999} 2p^{0.001}</math> || 308.45
            |-
            | B || 3 || <math>2s^{2} 2p^{1}</math> || 318.762
            |-
            | B_h || 3 || <math>2s^{2} 2p^{1}</math> || 700.0
            |-
            | B_s || 3 || <math>2s^{2} 2p^{1}</math> || 269.251
            |-
            | C || 4 || <math>2s^{2} 2p^{2}</math> || 400.0
            |-
            | C_h || 4 || <math>2s^{2} 2p^{2}</math> || 742.464
            |-
            | C_s || 4 || <math>2s^{2} 2p^{2}</math> || 273.704
            |-
            | N || 5 || <math>2s^{2} 2p^{3}</math> || 400.0
            |-
            | N_h || 5 || <math>2s^{2} 2p^{3}</math> || 755.833
            |-
            | N_s || 5 || <math>2s^{2} 2p^{3}</math> || 279.424
            |-
            | O || 6 || <math>2s^{2} 2p^{4}</math> || 400.0
            |-
            | O_h || 6 || <math>2s^{2} 2p^{4}</math> || 765.442
            |-
            | O_s || 6 || <math>2s^{2} 2p^{4}</math> || 282.604
            |-
            | F || 7 || <math>2s^{2} 2p^{5}</math> || 400.0
            |-
            | F_h || 7 || <math>2s^{2} 2p^{5}</math> || 772.351
            |-
            | F_s || 7 || <math>2s^{2} 2p^{5}</math> || 289.647
            |-
            | Ne || 8 || <math>2s^{2} 2p^{6}</math> || 343.403
            |-
            | Na || 1 || <math>3s^{1}</math> || 101.956
            |-
            | Na_pv || 7 || <math>2p^{6} 3s^{1}</math> || 259.494
            |-
            | Na_sv || 9 || <math>2s^{2} 2p^{6} 3s^{1}</math> || 644.874
            |-
            | Mg || 2 || <math>3s^{1.999} 3p^{0.001}</math> || 200.0
            |-
            | Mg_pv || 8 || <math>2p^{6} 3s^{2}</math> || 403.538
            |-
            | Mg_sv || 10 || <math>2s^{2} 2p^{6} 3s^{2}</math> || 473.54
            |-
            | Al || 3 || <math>3s^{2} 3p^{1}</math> || 240.957
            |-
            | Si || 4 || <math>3s^{2} 3p^{2}</math> || 245.704
            |-
            | P || 5 || <math>3s^{2} 3p^{3}</math> || 255.155
            |-
            | P_h || 5 || <math>3s^{2} 3p^{3}</math> || 390.903
            |-
            | S || 6 || <math>3s^{2} 3p^{4}</math> || 258.602
            |-
            | S_h || 6 || <math>3s^{2} 3p^{4}</math> || 402.84
            |-
            | Cl || 7 || <math>3s^{2} 3p^{5}</math> || 262.25
            |-
            | Cl_h || 7 || <math>3s^{2} 3p^{5}</math> || 409.272
            |-
            | Ar || 8 || <math>3s^{2} 3p^{6}</math> || 266.101
            |-
            | K_pv || 7 || <math>3p^{6} 4s^{1}</math> || 116.596
            |-
            | K_sv || 9 || <math>3s^{2} 3p^{6} 4s^{1}</math> || 259.279
            |-
            | Ca_pv || 8 || <math>3p^{6} 4s^{2}</math> || 119.552
            |-
            | Ca_sv || 10 || <math>3s^{2} 3p^{6} 4s^{2}</math> || 266.727
            |-
            | Sc || 3 || <math>3d^{2} 4s^{1}</math> || 155.006
            |-
            | Sc_sv || 11 || <math>3s^{2} 3p^{6} 3d^{2} 4s^{1}</math> || 222.7
            |-
            | Ti || 4 || <math>3d^{3} 4s^{1}</math> || 178.52
            |-
            | Ti_pv || 10 || <math>3p^{6} 3d^{3} 4s^{1}</math> || 222.435
            |-
            | Ti_sv || 12 || <math>3s^{2} 3p^{6} 3d^{3} 4s^{1}</math> || 274.719
            |-
            | V || 5 || <math>3d^{4} 4s^{1}</math> || 192.706
            |-
            | V_pv || 11 || <math>3p^{6} 3d^{4} 4s^{1}</math> || 263.722
            |-
            | V_sv || 13 || <math>3s^{2} 3p^{6} 3d^{4} 4s^{1}</math> || 263.722
            |-
            | Cr || 6 || <math>3d^{5} 4s^{1}</math> || 227.202
            |-
            | Cr_pv || 12 || <math>3p^{6} 3d^{5} 4s^{1}</math> || 265.753
            |-
            | Cr_sv || 14 || <math>3s^{2} 3p^{6} 3d^{5} 4s^{1}</math> || 395.443
            |-
            | Mn || 7 || <math>3d^{6} 4s^{1}</math> || 269.944
            |-
            | Mn_pv || 13 || <math>3p^{6} 3d^{6} 4s^{1}</math> || 269.944
            |-
            | Mn_sv || 15 || <math>3s^{2} 3p^{6} 3d^{6} 4s^{1}</math> || 387.112
            |-
            | Fe || 8 || <math>3d^{7} 4s^{1}</math> || 267.969
            |-
            | Fe_pv || 14 || <math>3p^{6} 3d^{7} 4s^{1}</math> || 293.303
            |-
            | Fe_sv || 16 || <math>3s^{2} 3p^{6} 3d^{7} 4s^{1}</math> || 390.513
            |-
            | Co || 9 || <math>3d^{8} 4s^{1}</math> || 268.056
            |-
            | Co_pv || 15 || <math>3p^{6} 3d^{8} 4s^{1}</math> || 270.871
            |-
            | Co_sv || 17 || <math>3s^{2} 3p^{6} 3d^{8} 4s^{1}</math> || 390.343
            |-
            | Ni || 10 || <math>3d^{9} 4s^{1}</math> || 269.618
            |-
            | Ni_pv || 16 || <math>3p^{6} 3d^{9} 4s^{1}</math> || 367.726
            |-
            | Cu || 11 || <math>3d^{10} 4s^{1}</math> || 295.521
            |-
            | Cu_pv || 17 || <math>3p^{6} 3d^{10} 4s^{1}</math> || 368.406
            |-
            | Zn || 12 || <math>3d^{10} 4s^{2}</math> || 276.847
            |-
            | Ga || 3 || <math>4s^{2} 4p^{1}</math> || 134.8
            |-
            | Ga_d || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 282.829
            |-
            | Ga_h || 13 || <math>3d^{10} 4s^{2} 4p^{1}</math> || 404.723
            |-
            | Ge || 4 || <math>4s^{2} 4p^{2}</math> || 173.969
            |-
            | Ge_d || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 310.448
            |-
            | Ge_h || 14 || <math>3d^{10} 4s^{2} 4p^{2}</math> || 410.604
            |-
            | As || 5 || <math>4s^{2} 4p^{3}</math> || 208.87
            |-
            | As_d || 15 || <math>3d^{10} 4s^{2} 4p^{3}</math> || 288.762
            |-
            | Se || 6 || <math>4s^{2} 4p^{4}</math> || 211.602
            |-
            | Br || 7 || <math>4s^{2} 4p^{5}</math> || 216.224
            |-
            | Kr || 8 || <math>4s^{2} 4p^{6}</math> || 185.392
            |-
            | Rb_pv || 7 || <math>4p^{6} 4d^{0.001} 5s^{0.999}</math> || 122.21
            |-
            | Rb_sv || 9 || <math>4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}</math> || 220.215
            |-
            | Sr_sv || 10 || <math>4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}</math> || 226.327
            |-
            | Y_sv || 11 || <math>4s^{2} 4p^{6} 4d^{2} 5s^{1}</math> || 202.554
            |-
            | Zr_sv || 12 || <math>4s^{2} 4p^{6} 4d^{3} 5s^{1}</math> || 230.037
            |-
            | Nb_pv || 11 || <math>4p^{6} 4d^{4} 5s^{1}</math> || 207.263
            |-
            | Nb_sv || 13 || <math>4s^{2} 4p^{6} 4d^{4} 5s^{1}</math> || 293.304
            |-
            | Mo || 6 || <math>4d^{5} 5s^{1}</math> || 224.535
            |-
            | Mo_pv || 12 || <math>4p^{6} 4d^{5} 5s^{1}</math> || 224.535
            |-
            | Mo_sv || 14 || <math>4s^{2} 4p^{6} 4d^{5} 5s^{1}</math> || 236.514
            |-
            | Tc || 7 || <math>4d^{6} 5s^{1}</math> || 228.636
            |-
            | Tc_pv || 13 || <math>4p^{6} 4d^{6} 5s^{1}</math> || 263.345
            |-
            | Tc_sv || 15 || <math>4s^{2} 4p^{6} 4d^{6} 5s^{1}</math> || 318.479
            |-
            | Ru || 8 || <math>4d^{7} 5s^{1}</math> || 213.221
            |-
            | Ru_pv || 14 || <math>4p^{6} 4d^{7} 5s^{1}</math> || 239.907
            |-
            | Ru_sv || 16 || <math>4s^{2} 4p^{6} 4d^{7} 5s^{1}</math> || 318.687
            |-
            | Rh || 9 || <math>4d^{8} 5s^{1}</math> || 228.926
            |-
            | Rh_pv || 15 || <math>4p^{6} 4d^{8} 5s^{1}</math> || 247.321
            |-
            | Pd || 10 || <math>4d^{9} 5s^{1}</math> || 250.832
            |-
            | Pd_pv || 16 || <math>4p^{6} 4d^{9} 5s^{1}</math> || 250.832
            |-
            | Ag || 11 || <math>4d^{10} 5s^{1}</math> || 249.752
            |-
            | Ag_pv || 17 || <math>4p^{6} 4d^{10} 5s^{1}</math> || 297.68
            |-
            | Cd || 12 || <math>4d^{10} 5s^{2}</math> || 274.265
            |-
            | In || 3 || <math>5s^{2} 5p^{1}</math> || 96.062
            |-
            | In_d || 13 || <math>4d^{10} 5s^{2} 5p^{1}</math> || 239.196
            |-
            | Sn || 4 || <math>5s^{2} 5p^{2}</math> || 103.318
            |-
            | Sn_d || 14 || <math>4d^{10} 5s^{2} 5p^{2}</math> || 241.107
            |-
            | Sb || 5 || <math>5s^{2} 5p^{3}</math> || 172.301
            |-
            | Te || 6 || <math>5s^{2} 5p^{4}</math> || 175.144
            |-
            | I || 7 || <math>5s^{2} 5p^{5}</math> || 175.712
            |-
            | Xe || 8 || <math>5s^{2} 5p^{6}</math> || 153.021
            |-
            | Cs_sv || 9 || <math>5s^{2} 5p^{6} 6s^{1}</math> || 220.727
            |-
            | Ba_sv || 10 || <math>5s^{2} 5p^{6} 5d^{0.001} 6s^{1.999}</math> || 186.981
            |-
            | La || 11 || <math>4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}</math> || 219.044
            |-
            | La_s || 9 || <math>4f^{0.0001} 5p^{6} 5d^{0.9999} 6s^{2}</math> || 136.594
            |-
            | Ce || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 273.088
            |-
            | Ce_h || 12 || <math>4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}</math> || 299.927
            |-
            | Hf || 4 || <math>5d^{3} 6s^{1}</math> || 220.431
            |-
            | Hf_pv || 10 || <math>5p^{6} 5d^{3} 6s^{1}</math> || 220.431
            |-
            | Hf_sv || 12 || <math>5s^{2} 5p^{6} 5d^{4}</math> || 237.414
            |-
            | Ta || 5 || <math>5d^{4} 6s^{1}</math> || 223.759
            |-
            | Ta_pv || 11 || <math>5p^{6} 5d^{4} 6s^{1}</math> || 223.759
            |-
            | W || 6 || <math>5d^{5} 6s^{1}</math> || 223.126
            |-
            | W_sv || 14 || <math>5s^{2} 5p^{6} 5d^{5} 6s^{1}</math> || 223.126
            |-
            | Re || 7 || <math>5d^{6} 6s^{1}</math> || 226.25
            |-
            | Re_pv || 13 || <math>5p^{6} 5d^{6} 6s^{1}</math> || 226.25
            |-
            | Os || 8 || <math>5d^{7} 6s^{1}</math> || 228.023
            |-
            | Os_pv || 14 || <math>5p^{6} 5d^{7} 6s^{1}</math> || 228.023
            |-
            | Ir || 9 || <math>5d^{8} 6s^{1}</math> || 210.837
            |-
            | Pt || 10 || <math>5d^{9} 6s^{1}</math> || 230.228
            |-
            | Pt_pv || 16 || <math>5p^{6} 5d^{9} 6s^{1}</math> || 294.53
            |-
            | Au || 11 || <math>5d^{10} 6s^{1}</math> || 229.869
            |-
            | Hg || 12 || <math>5d^{10} 6s^{2}</math> || 233.142
            |-
            | Tl || 3 || <math>6s^{2} 6p^{1}</math> || 90.239
            |-
            | Tl_d || 13 || <math>5d^{10} 6s^{2} 6p^{1}</math> || 237.001
            |-
            | Pb || 4 || <math>6s^{2} 6p^{2}</math> || 98.039
            |-
            | Pb_d || 14 || <math>5d^{10} 6s^{2} 6p^{2}</math> || 237.817
            |-
            | Bi || 5 || <math>6s^{2} 6p^{3}</math> || 105.071
            |-
            | Bi_d || 15 || <math>5d^{10} 6s^{2} 6p^{3}</math> || 242.856
            |-
            | Po || 6 || <math>6s^{2} 6p^{4}</math> || 159.801
            |-
            | Po_d || 16 || <math>5d^{10} 6s^{2} 6p^{4}</math> || 264.606
            |-
            | At || 7 || <math>6s^{2} 6p^{5}</math> || 161.481
            |-
            | Rn || 8 || <math>6s^{2} 6p^{6}</math> || 151.461
            |-
            | Fr_sv || 9 || <math>6s^{2} 6p^{6} 7s^{1}</math> || 214.489
            |-
            | Ra_sv || 10 || <math>6s^{2} 6p^{6} 7s^{2}</math> || 237.216
            |-
            | Ac || 11 || <math>5f^{0.0001} 6s^{2} 6p^{6} 6d^{0.9999} 7s^{2}</math> || 170.048
            |-
            | Th || 12 || <math>5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}</math> || 247.389
            |-
            | Th_s || 10 || <math>5f^{1} 6p^{6} 6d^{1} 7s^{2}</math> || 169.575
            |-
            | Pa || 13 || <math>5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 252.31
            |-
            | Pa_s || 11 || <math>5f^{1} 6p^{6} 6d^{2} 7s^{2}</math> || 193.642
            |-
            | U || 14 || <math>5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 252.603
            |-
            | U_s || 14 || <math>5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 209.218
            |-
            | Np || 15 || <math>5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 254.349
            |-
            | Np_s || 15 || <math>5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 213.932
            |-
            | Pu || 16 || <math>5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 254.436
            |-
            | Pu_s || 16 || <math>5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 211.493
            |-
            | Am || 17 || <math>5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 255.953
            |-
            | Cm || 18 || <math>5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}</math> || 258.027
            |}


====For calculations involving unoccupied states====
====For calculations involving unoccupied states====

Revision as of 16:31, 1 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 [math]\displaystyle{ 1s^{1} }[/math] 250.0
H.25 0.25 [math]\displaystyle{ 1s^{0.25} }[/math] 250.0
H.33 0.33 [math]\displaystyle{ 1s^{0.33} }[/math] 250.0
H.42 0.42 [math]\displaystyle{ 1s^{0.42} }[/math] 250.0
H.5 0.5 [math]\displaystyle{ 1s^{0.5} }[/math] 250.0
H.58 0.58 [math]\displaystyle{ 1s^{0.58} }[/math] 250.0
H.66 0.66 [math]\displaystyle{ 1s^{0.66} }[/math] 250.0
H.75 0.75 [math]\displaystyle{ 1s^{0.75} }[/math] 250.0
H1.25 1.25 [math]\displaystyle{ 1s^{1.25} }[/math] 250.0
H1.33 1.33 [math]\displaystyle{ 1s^{1.33} }[/math] 250.0
H1.5 1.5 [math]\displaystyle{ 1s^{1.5} }[/math] 250.0
H1.66 1.66 [math]\displaystyle{ 1s^{1.66} }[/math] 250.0
H1.75 1.75 [math]\displaystyle{ 1s^{1.75} }[/math] 250.0
H_AE 1 [math]\displaystyle{ 1s^{1} }[/math] 1000.0
H_h 1 [math]\displaystyle{ 1s^{1} }[/math] 700.0
H_s 1 [math]\displaystyle{ 1s^{1} }[/math] 200.0
He 2 [math]\displaystyle{ 1s^{2} }[/math] 478.896
He_AE 2 [math]\displaystyle{ 1s^{2} }[/math] 2135.871
Li 1 [math]\displaystyle{ 2s^{1} }[/math] 140.0
Li_sv 3 [math]\displaystyle{ 1s^{2} 2s^{1} }[/math] 499.034
Be 2 [math]\displaystyle{ 2s^{1.99} 2p^{0.01} }[/math] 247.543
Be_sv 4 [math]\displaystyle{ 1s^{2} 2s^{1.99} 2p^{0.01} }[/math] 308.768
B 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 318.614
B_h 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 700.0
B_s 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 269.245
C 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 400.0
C_h 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 741.689
C_s 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 273.911
N 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 400.0
N_h 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 755.582
N_s 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 279.692
O 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 400.0
O_h 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 765.519
O_s 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 282.853
F 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 400.0
F_h 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 772.626
F_s 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 289.837
Ne 8 [math]\displaystyle{ 2s^{2} 2p^{6} }[/math] 343.606
Na 1 [math]\displaystyle{ 3s^{1} }[/math] 101.968
Na_pv 7 [math]\displaystyle{ 2p^{6} 3s^{1} }[/math] 259.561
Na_sv 9 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{1} }[/math] 645.64
Mg 2 [math]\displaystyle{ 3s^{2} }[/math] 200.0
Mg_pv 8 [math]\displaystyle{ 2p^{6} 3s^{2} }[/math] 403.929
Mg_sv 10 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{2} }[/math] 495.223
Al 3 [math]\displaystyle{ 3s^{2} 3p^{1} }[/math] 240.3
Si 4 [math]\displaystyle{ 3s^{2} 3p^{2} }[/math] 245.345
P 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 255.04
P_h 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 390.202
S 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 258.689
S_h 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 402.436
Cl 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 262.472
Cl_h 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 409.136
Ar 8 [math]\displaystyle{ 3s^{2} 3p^{6} }[/math] 266.408
K_pv 7 [math]\displaystyle{ 3p^{6} 4s^{1} }[/math] 116.731
K_sv 9 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{1} }[/math] 259.264
Ca_pv 8 [math]\displaystyle{ 3p^{6} 4s^{2} }[/math] 119.559
Ca_sv 10 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{2} }[/math] 266.622
Sc 3 [math]\displaystyle{ 3d^{2} 4s^{1} }[/math] 154.763
Sc_sv 11 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{2} 4s^{1} }[/math] 222.66
Ti 4 [math]\displaystyle{ 3d^{3} 4s^{1} }[/math] 178.33
Ti_pv 10 [math]\displaystyle{ 3p^{6} 3d^{3} 4s^{1} }[/math] 222.335
Ti_sv 12 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{3} 4s^{1} }[/math] 274.61
V 5 [math]\displaystyle{ 3d^{4} 4s^{1} }[/math] 192.543
V_pv 11 [math]\displaystyle{ 3p^{6} 3d^{4} 4s^{1} }[/math] 263.673
V_sv 13 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{4} 4s^{1} }[/math] 263.673
Cr 6 [math]\displaystyle{ 3d^{5} 4s^{1} }[/math] 227.08
Cr_pv 12 [math]\displaystyle{ 3p^{6} 3d^{5} 4s^{1} }[/math] 265.681
Cr_sv 14 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{5} 4s^{1} }[/math] 395.471
Mn 7 [math]\displaystyle{ 3d^{6} 4s^{1} }[/math] 269.864
Mn_pv 13 [math]\displaystyle{ 3p^{6} 3d^{6} 4s^{1} }[/math] 269.864
Mn_sv 15 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{6} 4s^{1} }[/math] 387.187
Fe 8 [math]\displaystyle{ 3d^{7} 4s^{1} }[/math] 267.882
Fe_pv 14 [math]\displaystyle{ 3p^{6} 3d^{7} 4s^{1} }[/math] 293.238
Fe_sv 16 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{7} 4s^{1} }[/math] 390.558
Co 9 [math]\displaystyle{ 3d^{8} 4s^{1} }[/math] 267.968
Co_pv 15 [math]\displaystyle{ 3p^{6} 3d^{8} 4s^{1} }[/math] 271.042
Co_sv 17 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{8} 4s^{1} }[/math] 390.362
Ni 10 [math]\displaystyle{ 3d^{9} 4s^{1} }[/math] 269.532
Ni_pv 16 [math]\displaystyle{ 3p^{6} 3d^{9} 4s^{1} }[/math] 367.986
Cu 11 [math]\displaystyle{ 3d^{10} 4s^{1} }[/math] 295.446
Cu_pv 17 [math]\displaystyle{ 3p^{6} 3d^{10} 4s^{1} }[/math] 368.648
Zn 12 [math]\displaystyle{ 3d^{10} 4s^{2} }[/math] 276.723
Ga 3 [math]\displaystyle{ 4s^{2} 4p^{1} }[/math] 134.678
Ga_d 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 282.691
Ga_h 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 404.601
Ge 4 [math]\displaystyle{ 4s^{2} 4p^{2} }[/math] 173.807
Ge_d 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 310.294
Ge_h 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 410.425
As 5 [math]\displaystyle{ 4s^{2} 4p^{3} }[/math] 208.702
As_d 15 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{3} }[/math] 288.651
Se 6 [math]\displaystyle{ 4s^{2} 4p^{4} }[/math] 211.555
Br 7 [math]\displaystyle{ 4s^{2} 4p^{5} }[/math] 216.285
Kr 8 [math]\displaystyle{ 4s^{2} 4p^{6} }[/math] 185.331
Rb_pv 7 [math]\displaystyle{ 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 121.882
Rb_sv 9 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 220.112
Sr_sv 10 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999} }[/math] 229.353
Y_sv 11 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{2} 5s^{1} }[/math] 202.626
Zr_sv 12 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{3} 5s^{1} }[/math] 229.898
Nb_pv 11 [math]\displaystyle{ 4p^{6} 4d^{4} 5s^{1} }[/math] 208.608
Nb_sv 13 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{4} 5s^{1} }[/math] 293.235
Mo 6 [math]\displaystyle{ 4d^{5} 5s^{1} }[/math] 224.584
Mo_pv 12 [math]\displaystyle{ 4p^{6} 4d^{5} 5s^{1} }[/math] 224.584
Mo_sv 14 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{5} 5s^{1} }[/math] 242.676
Tc 7 [math]\displaystyle{ 4d^{6} 5s^{1} }[/math] 228.694
Tc_pv 13 [math]\displaystyle{ 4p^{6} 4d^{6} 5s^{1} }[/math] 263.523
Tc_sv 15 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{6} 5s^{1} }[/math] 318.703
Ru 8 [math]\displaystyle{ 4d^{7} 5s^{1} }[/math] 213.271
Ru_pv 14 [math]\displaystyle{ 4p^{6} 4d^{7} 5s^{1} }[/math] 240.049
Ru_sv 16 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{7} 5s^{1} }[/math] 318.855
Rh 9 [math]\displaystyle{ 4d^{8} 5s^{1} }[/math] 228.996
Rh_pv 15 [math]\displaystyle{ 4p^{6} 4d^{8} 5s^{1} }[/math] 247.408
Pd 10 [math]\displaystyle{ 4d^{9} 5s^{1} }[/math] 250.925
Pd_pv 16 [math]\displaystyle{ 4p^{6} 4d^{9} 5s^{1} }[/math] 250.925
Ag 11 [math]\displaystyle{ 4d^{10} 5s^{1} }[/math] 249.844
Ag_pv 17 [math]\displaystyle{ 4p^{6} 4d^{10} 5s^{1} }[/math] 297.865
Cd 12 [math]\displaystyle{ 4d^{10} 5s^{2} }[/math] 274.336
In 3 [math]\displaystyle{ 5s^{2} 5p^{1} }[/math] 95.934
In_d 13 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{1} }[/math] 239.211
Sn 4 [math]\displaystyle{ 5s^{2} 5p^{2} }[/math] 103.236
Sn_d 14 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{2} }[/math] 241.083
Sb 5 [math]\displaystyle{ 5s^{2} 5p^{3} }[/math] 172.069
Te 6 [math]\displaystyle{ 5s^{2} 5p^{4} }[/math] 174.982
I 7 [math]\displaystyle{ 5s^{2} 5p^{5} }[/math] 175.647
Xe 8 [math]\displaystyle{ 5s^{2} 5p^{6} }[/math] 153.118
Cs_sv 9 [math]\displaystyle{ 5s^{2} 5p^{6} 6s^{1} }[/math] 220.318
Ba_sv 10 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{0.01} 6s^{1.99} }[/math] 187.181
La 11 [math]\displaystyle{ 4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 219.292
La_s 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 136.53
Ce 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 273.042
Ce_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 176.506
Ce_h 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 299.9
Pr 13 [math]\displaystyle{ 4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 337.25
Pr_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 181.719
Pr_h 13 [math]\displaystyle{ 4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 400.742
Nd 14 [math]\displaystyle{ 4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 338.34
Nd_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 182.619
Nd_h 14 [math]\displaystyle{ 4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 402.016
Pm 15 [math]\displaystyle{ 4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 340.358
Pm_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 176.959
Pm_h 15 [math]\displaystyle{ 4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 404.406
Sm 16 [math]\displaystyle{ 4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 341.177
Sm_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 177.087
Sm_h 16 [math]\displaystyle{ 4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.382
Eu 17 [math]\displaystyle{ 4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.705
Eu_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 99.328
Eu_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 129.057
Eu_h 17 [math]\displaystyle{ 4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 403.212
Gd 18 [math]\displaystyle{ 4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 342.859
Gd_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.332
Gd_h 18 [math]\displaystyle{ 4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 407.403
Tb 19 [math]\displaystyle{ 4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 340.855
Tb_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.613
Tb_h 19 [math]\displaystyle{ 4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.043
Dy 20 [math]\displaystyle{ 4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 341.547
Dy_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.713
Dy_h 20 [math]\displaystyle{ 4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.886
Ho 21 [math]\displaystyle{ 4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 343.845
Ho_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.137
Ho_h 21 [math]\displaystyle{ 4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 415.91
Er 22 [math]\displaystyle{ 4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 346.295
Er_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 119.75
Er_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.037
Er_h 22 [math]\displaystyle{ 4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 429.583
Tm 23 [math]\displaystyle{ 4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.206
Tm_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 149.221
Tm_h 23 [math]\displaystyle{ 4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 419.812
Yb 24 [math]\displaystyle{ 4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.312
Yb_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 112.578
Yb_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 188.359
Yb_h 24 [math]\displaystyle{ 4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 409.285
Lu 25 [math]\displaystyle{ 4f^{14} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 255.695
Lu_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.992
Hf 4 [math]\displaystyle{ 5d^{3} 6s^{1} }[/math] 220.334
Hf_pv 10 [math]\displaystyle{ 5p^{6} 5d^{3} 6s^{1} }[/math] 220.334
Hf_sv 12 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{4} }[/math] 237.444
Ta 5 [math]\displaystyle{ 5d^{4} 6s^{1} }[/math] 223.667
Ta_pv 11 [math]\displaystyle{ 5p^{6} 5d^{4} 6s^{1} }[/math] 223.667
W 6 [math]\displaystyle{ 5d^{5} 6s^{1} }[/math] 223.057
W_sv 14 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{5} 6s^{1} }[/math] 223.057
Re 7 [math]\displaystyle{ 5d^{6} 6s^{1} }[/math] 226.216
Re_pv 13 [math]\displaystyle{ 5p^{6} 5d^{6} 6s^{1} }[/math] 226.216
Os 8 [math]\displaystyle{ 5d^{7} 6s^{1} }[/math] 228.022
Os_pv 14 [math]\displaystyle{ 5p^{6} 5d^{7} 6s^{1} }[/math] 228.022
Ir 9 [math]\displaystyle{ 5d^{8} 6s^{1} }[/math] 210.864
Pt 10 [math]\displaystyle{ 5d^{9} 6s^{1} }[/math] 230.283
Pt_pv 16 [math]\displaystyle{ 5p^{6} 5d^{9} 6s^{1} }[/math] 294.607
Au 11 [math]\displaystyle{ 5d^{10} 6s^{1} }[/math] 229.943
Hg 12 [math]\displaystyle{ 5d^{10} 6s^{2} }[/math] 233.204
Tl 3 [math]\displaystyle{ 6s^{2} 6p^{1} }[/math] 90.14
Tl_d 13 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{1} }[/math] 237.053
Pb 4 [math]\displaystyle{ 6s^{2} 6p^{2} }[/math] 97.973
Pb_d 14 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{2} }[/math] 237.835
Bi 5 [math]\displaystyle{ 6s^{2} 6p^{3} }[/math] 105.037
Bi_d 15 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{3} }[/math] 242.839
Po 6 [math]\displaystyle{ 6s^{2} 6p^{4} }[/math] 159.707
Po_d 16 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{4} }[/math] 264.565
At 7 [math]\displaystyle{ 6s^{2} 6p^{5} }[/math] 161.43
Rn 8 [math]\displaystyle{ 6s^{2} 6p^{6} }[/math] 151.497
Fr_sv 9 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{1} }[/math] 214.54
Ra_sv 10 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{2} }[/math] 237.367
Ac 11 [math]\displaystyle{ 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 172.351
Th 12 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 247.306
Th_s 10 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{1} 7s^{2} }[/math] 169.363
Pa 13 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.193
Pa_s 11 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{2} 7s^{2} }[/math] 193.466
U 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.502
U_s 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 209.23
Np 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.26
Np_s 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 207.713
Pu 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.353
Pu_s 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 207.83
Am 17 [math]\displaystyle{ 5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 255.875
Cm 18 [math]\displaystyle{ 5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 257.953
Cf 20 [math]\displaystyle{ 5f^{8} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 414.614
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 [math]\displaystyle{ 1s^{1} }[/math] 250.0
H.25 0.25 [math]\displaystyle{ 1s^{0.25} }[/math] 250.0
H.33 0.33 [math]\displaystyle{ 1s^{0.33} }[/math] 250.0
H.42 0.42 [math]\displaystyle{ 1s^{0.42} }[/math] 250.0
H.5 0.5 [math]\displaystyle{ 1s^{0.5} }[/math] 250.0
H.58 0.58 [math]\displaystyle{ 1s^{0.58} }[/math] 250.0
H.66 0.66 [math]\displaystyle{ 1s^{0.66} }[/math] 250.0
H.75 0.75 [math]\displaystyle{ 1s^{0.75} }[/math] 250.0
H1.25 1.25 [math]\displaystyle{ 1s^{1.25} }[/math] 250.0
H1.33 1.33 [math]\displaystyle{ 1s^{1.33} }[/math] 250.0
H1.5 1.5 [math]\displaystyle{ 1s^{1.5} }[/math] 250.0
H1.66 1.66 [math]\displaystyle{ 1s^{1.66} }[/math] 250.0
H1.75 1.75 [math]\displaystyle{ 1s^{1.75} }[/math] 250.0
H_AE 1 [math]\displaystyle{ 1s^{1} }[/math] 1000.0
H_h 1 [math]\displaystyle{ 1s^{1} }[/math] 700.0
H_s 1 [math]\displaystyle{ 1s^{1} }[/math] 200.0
He 2 [math]\displaystyle{ 1s^{2} }[/math] 477.779
Li 1 [math]\displaystyle{ 2s^{1} }[/math] 140.0
Li_sv 3 [math]\displaystyle{ 1s^{2} 2s^{1} }[/math] 498.387
Be 2 [math]\displaystyle{ 2s^{1.9999} 2p^{0.001} }[/math] 247.951
Be_sv 4 [math]\displaystyle{ 1s^{2} 2s^{1.9999} 2p^{0.001} }[/math] 308.45
B 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 318.762
B_h 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 700.0
B_s 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 269.251
C 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 400.0
C_h 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 742.464
C_s 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 273.704
N 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 400.0
N_h 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 755.833
N_s 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 279.424
O 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 400.0
O_h 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 765.442
O_s 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 282.604
F 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 400.0
F_h 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 772.351
F_s 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 289.647
Ne 8 [math]\displaystyle{ 2s^{2} 2p^{6} }[/math] 343.403
Na 1 [math]\displaystyle{ 3s^{1} }[/math] 101.956
Na_pv 7 [math]\displaystyle{ 2p^{6} 3s^{1} }[/math] 259.494
Na_sv 9 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{1} }[/math] 644.874
Mg 2 [math]\displaystyle{ 3s^{1.999} 3p^{0.001} }[/math] 200.0
Mg_pv 8 [math]\displaystyle{ 2p^{6} 3s^{2} }[/math] 403.538
Mg_sv 10 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{2} }[/math] 473.54
Al 3 [math]\displaystyle{ 3s^{2} 3p^{1} }[/math] 240.957
Si 4 [math]\displaystyle{ 3s^{2} 3p^{2} }[/math] 245.704
P 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 255.155
P_h 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 390.903
S 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 258.602
S_h 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 402.84
Cl 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 262.25
Cl_h 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 409.272
Ar 8 [math]\displaystyle{ 3s^{2} 3p^{6} }[/math] 266.101
K_pv 7 [math]\displaystyle{ 3p^{6} 4s^{1} }[/math] 116.596
K_sv 9 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{1} }[/math] 259.279
Ca_pv 8 [math]\displaystyle{ 3p^{6} 4s^{2} }[/math] 119.552
Ca_sv 10 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{2} }[/math] 266.727
Sc 3 [math]\displaystyle{ 3d^{2} 4s^{1} }[/math] 155.006
Sc_sv 11 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{2} 4s^{1} }[/math] 222.7
Ti 4 [math]\displaystyle{ 3d^{3} 4s^{1} }[/math] 178.52
Ti_pv 10 [math]\displaystyle{ 3p^{6} 3d^{3} 4s^{1} }[/math] 222.435
Ti_sv 12 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{3} 4s^{1} }[/math] 274.719
V 5 [math]\displaystyle{ 3d^{4} 4s^{1} }[/math] 192.706
V_pv 11 [math]\displaystyle{ 3p^{6} 3d^{4} 4s^{1} }[/math] 263.722
V_sv 13 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{4} 4s^{1} }[/math] 263.722
Cr 6 [math]\displaystyle{ 3d^{5} 4s^{1} }[/math] 227.202
Cr_pv 12 [math]\displaystyle{ 3p^{6} 3d^{5} 4s^{1} }[/math] 265.753
Cr_sv 14 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{5} 4s^{1} }[/math] 395.443
Mn 7 [math]\displaystyle{ 3d^{6} 4s^{1} }[/math] 269.944
Mn_pv 13 [math]\displaystyle{ 3p^{6} 3d^{6} 4s^{1} }[/math] 269.944
Mn_sv 15 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{6} 4s^{1} }[/math] 387.112
Fe 8 [math]\displaystyle{ 3d^{7} 4s^{1} }[/math] 267.969
Fe_pv 14 [math]\displaystyle{ 3p^{6} 3d^{7} 4s^{1} }[/math] 293.303
Fe_sv 16 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{7} 4s^{1} }[/math] 390.513
Co 9 [math]\displaystyle{ 3d^{8} 4s^{1} }[/math] 268.056
Co_pv 15 [math]\displaystyle{ 3p^{6} 3d^{8} 4s^{1} }[/math] 270.871
Co_sv 17 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{8} 4s^{1} }[/math] 390.343
Ni 10 [math]\displaystyle{ 3d^{9} 4s^{1} }[/math] 269.618
Ni_pv 16 [math]\displaystyle{ 3p^{6} 3d^{9} 4s^{1} }[/math] 367.726
Cu 11 [math]\displaystyle{ 3d^{10} 4s^{1} }[/math] 295.521
Cu_pv 17 [math]\displaystyle{ 3p^{6} 3d^{10} 4s^{1} }[/math] 368.406
Zn 12 [math]\displaystyle{ 3d^{10} 4s^{2} }[/math] 276.847
Ga 3 [math]\displaystyle{ 4s^{2} 4p^{1} }[/math] 134.8
Ga_d 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 282.829
Ga_h 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 404.723
Ge 4 [math]\displaystyle{ 4s^{2} 4p^{2} }[/math] 173.969
Ge_d 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 310.448
Ge_h 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 410.604
As 5 [math]\displaystyle{ 4s^{2} 4p^{3} }[/math] 208.87
As_d 15 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{3} }[/math] 288.762
Se 6 [math]\displaystyle{ 4s^{2} 4p^{4} }[/math] 211.602
Br 7 [math]\displaystyle{ 4s^{2} 4p^{5} }[/math] 216.224
Kr 8 [math]\displaystyle{ 4s^{2} 4p^{6} }[/math] 185.392
Rb_pv 7 [math]\displaystyle{ 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 122.21
Rb_sv 9 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 220.215
Sr_sv 10 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999} }[/math] 226.327
Y_sv 11 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{2} 5s^{1} }[/math] 202.554
Zr_sv 12 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{3} 5s^{1} }[/math] 230.037
Nb_pv 11 [math]\displaystyle{ 4p^{6} 4d^{4} 5s^{1} }[/math] 207.263
Nb_sv 13 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{4} 5s^{1} }[/math] 293.304
Mo 6 [math]\displaystyle{ 4d^{5} 5s^{1} }[/math] 224.535
Mo_pv 12 [math]\displaystyle{ 4p^{6} 4d^{5} 5s^{1} }[/math] 224.535
Mo_sv 14 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{5} 5s^{1} }[/math] 236.514
Tc 7 [math]\displaystyle{ 4d^{6} 5s^{1} }[/math] 228.636
Tc_pv 13 [math]\displaystyle{ 4p^{6} 4d^{6} 5s^{1} }[/math] 263.345
Tc_sv 15 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{6} 5s^{1} }[/math] 318.479
Ru 8 [math]\displaystyle{ 4d^{7} 5s^{1} }[/math] 213.221
Ru_pv 14 [math]\displaystyle{ 4p^{6} 4d^{7} 5s^{1} }[/math] 239.907
Ru_sv 16 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{7} 5s^{1} }[/math] 318.687
Rh 9 [math]\displaystyle{ 4d^{8} 5s^{1} }[/math] 228.926
Rh_pv 15 [math]\displaystyle{ 4p^{6} 4d^{8} 5s^{1} }[/math] 247.321
Pd 10 [math]\displaystyle{ 4d^{9} 5s^{1} }[/math] 250.832
Pd_pv 16 [math]\displaystyle{ 4p^{6} 4d^{9} 5s^{1} }[/math] 250.832
Ag 11 [math]\displaystyle{ 4d^{10} 5s^{1} }[/math] 249.752
Ag_pv 17 [math]\displaystyle{ 4p^{6} 4d^{10} 5s^{1} }[/math] 297.68
Cd 12 [math]\displaystyle{ 4d^{10} 5s^{2} }[/math] 274.265
In 3 [math]\displaystyle{ 5s^{2} 5p^{1} }[/math] 96.062
In_d 13 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{1} }[/math] 239.196
Sn 4 [math]\displaystyle{ 5s^{2} 5p^{2} }[/math] 103.318
Sn_d 14 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{2} }[/math] 241.107
Sb 5 [math]\displaystyle{ 5s^{2} 5p^{3} }[/math] 172.301
Te 6 [math]\displaystyle{ 5s^{2} 5p^{4} }[/math] 175.144
I 7 [math]\displaystyle{ 5s^{2} 5p^{5} }[/math] 175.712
Xe 8 [math]\displaystyle{ 5s^{2} 5p^{6} }[/math] 153.021
Cs_sv 9 [math]\displaystyle{ 5s^{2} 5p^{6} 6s^{1} }[/math] 220.727
Ba_sv 10 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{0.001} 6s^{1.999} }[/math] 186.981
La 11 [math]\displaystyle{ 4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 219.044
La_s 9 [math]\displaystyle{ 4f^{0.0001} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 136.594
Ce 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 273.088
Ce_h 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 299.927
Hf 4 [math]\displaystyle{ 5d^{3} 6s^{1} }[/math] 220.431
Hf_pv 10 [math]\displaystyle{ 5p^{6} 5d^{3} 6s^{1} }[/math] 220.431
Hf_sv 12 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{4} }[/math] 237.414
Ta 5 [math]\displaystyle{ 5d^{4} 6s^{1} }[/math] 223.759
Ta_pv 11 [math]\displaystyle{ 5p^{6} 5d^{4} 6s^{1} }[/math] 223.759
W 6 [math]\displaystyle{ 5d^{5} 6s^{1} }[/math] 223.126
W_sv 14 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{5} 6s^{1} }[/math] 223.126
Re 7 [math]\displaystyle{ 5d^{6} 6s^{1} }[/math] 226.25
Re_pv 13 [math]\displaystyle{ 5p^{6} 5d^{6} 6s^{1} }[/math] 226.25
Os 8 [math]\displaystyle{ 5d^{7} 6s^{1} }[/math] 228.023
Os_pv 14 [math]\displaystyle{ 5p^{6} 5d^{7} 6s^{1} }[/math] 228.023
Ir 9 [math]\displaystyle{ 5d^{8} 6s^{1} }[/math] 210.837
Pt 10 [math]\displaystyle{ 5d^{9} 6s^{1} }[/math] 230.228
Pt_pv 16 [math]\displaystyle{ 5p^{6} 5d^{9} 6s^{1} }[/math] 294.53
Au 11 [math]\displaystyle{ 5d^{10} 6s^{1} }[/math] 229.869
Hg 12 [math]\displaystyle{ 5d^{10} 6s^{2} }[/math] 233.142
Tl 3 [math]\displaystyle{ 6s^{2} 6p^{1} }[/math] 90.239
Tl_d 13 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{1} }[/math] 237.001
Pb 4 [math]\displaystyle{ 6s^{2} 6p^{2} }[/math] 98.039
Pb_d 14 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{2} }[/math] 237.817
Bi 5 [math]\displaystyle{ 6s^{2} 6p^{3} }[/math] 105.071
Bi_d 15 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{3} }[/math] 242.856
Po 6 [math]\displaystyle{ 6s^{2} 6p^{4} }[/math] 159.801
Po_d 16 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{4} }[/math] 264.606
At 7 [math]\displaystyle{ 6s^{2} 6p^{5} }[/math] 161.481
Rn 8 [math]\displaystyle{ 6s^{2} 6p^{6} }[/math] 151.461
Fr_sv 9 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{1} }[/math] 214.489
Ra_sv 10 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{2} }[/math] 237.216
Ac 11 [math]\displaystyle{ 5f^{0.0001} 6s^{2} 6p^{6} 6d^{0.9999} 7s^{2} }[/math] 170.048
Th 12 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 247.389
Th_s 10 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{1} 7s^{2} }[/math] 169.575
Pa 13 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.31
Pa_s 11 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{2} 7s^{2} }[/math] 193.642
U 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.603
U_s 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 209.218
Np 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.349
Np_s 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 213.932
Pu 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.436
Pu_s 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 211.493
Am 17 [math]\displaystyle{ 5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 255.953
Cm 18 [math]\displaystyle{ 5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 258.027

For calculations involving unoccupied states

List of PBE potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 [math]\displaystyle{ 1s^{1} }[/math] 250.0
H.25 0.25 [math]\displaystyle{ 1s^{0.25} }[/math] 250.0
H.33 0.33 [math]\displaystyle{ 1s^{0.33} }[/math] 250.0
H.42 0.42 [math]\displaystyle{ 1s^{0.42} }[/math] 250.0
H.5 0.5 [math]\displaystyle{ 1s^{0.5} }[/math] 250.0
H.58 0.58 [math]\displaystyle{ 1s^{0.58} }[/math] 250.0
H.66 0.66 [math]\displaystyle{ 1s^{0.66} }[/math] 250.0
H.75 0.75 [math]\displaystyle{ 1s^{0.75} }[/math] 250.0
H1.25 1.25 [math]\displaystyle{ 1s^{1.25} }[/math] 250.0
H1.33 1.33 [math]\displaystyle{ 1s^{1.33} }[/math] 250.0
H1.5 1.5 [math]\displaystyle{ 1s^{1.5} }[/math] 250.0
H1.66 1.66 [math]\displaystyle{ 1s^{1.66} }[/math] 250.0
H1.75 1.75 [math]\displaystyle{ 1s^{1.75} }[/math] 250.0
H_AE 1 [math]\displaystyle{ 1s^{1} }[/math] 1000.0
H_h 1 [math]\displaystyle{ 1s^{1} }[/math] 700.0
H_s 1 [math]\displaystyle{ 1s^{1} }[/math] 200.0
He 2 [math]\displaystyle{ 1s^{2} }[/math] 478.896
He_AE 2 [math]\displaystyle{ 1s^{2} }[/math] 2135.871
Li 1 [math]\displaystyle{ 2s^{1} }[/math] 140.0
Li_sv 3 [math]\displaystyle{ 1s^{2} 2s^{1} }[/math] 499.034
Be 2 [math]\displaystyle{ 2s^{1.99} 2p^{0.01} }[/math] 247.543
Be_sv 4 [math]\displaystyle{ 1s^{2} 2s^{1.99} 2p^{0.01} }[/math] 308.768
B 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 318.614
B_h 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 700.0
B_s 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 269.245
C 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 400.0
C_h 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 741.689
C_s 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 273.911
N 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 400.0
N_h 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 755.582
N_s 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 279.692
O 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 400.0
O_h 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 765.519
O_s 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 282.853
F 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 400.0
F_h 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 772.626
F_s 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 289.837
Ne 8 [math]\displaystyle{ 2s^{2} 2p^{6} }[/math] 343.606
Na 1 [math]\displaystyle{ 3s^{1} }[/math] 101.968
Na_pv 7 [math]\displaystyle{ 2p^{6} 3s^{1} }[/math] 259.561
Na_sv 9 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{1} }[/math] 645.64
Mg 2 [math]\displaystyle{ 3s^{2} }[/math] 200.0
Mg_pv 8 [math]\displaystyle{ 2p^{6} 3s^{2} }[/math] 403.929
Mg_sv 10 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{2} }[/math] 495.223
Al 3 [math]\displaystyle{ 3s^{2} 3p^{1} }[/math] 240.3
Si 4 [math]\displaystyle{ 3s^{2} 3p^{2} }[/math] 245.345
P 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 255.04
P_h 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 390.202
S 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 258.689
S_h 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 402.436
Cl 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 262.472
Cl_h 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 409.136
Ar 8 [math]\displaystyle{ 3s^{2} 3p^{6} }[/math] 266.408
K_pv 7 [math]\displaystyle{ 3p^{6} 4s^{1} }[/math] 116.731
K_sv 9 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{1} }[/math] 259.264
Ca_pv 8 [math]\displaystyle{ 3p^{6} 4s^{2} }[/math] 119.559
Ca_sv 10 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{2} }[/math] 266.622
Sc 3 [math]\displaystyle{ 3d^{2} 4s^{1} }[/math] 154.763
Sc_sv 11 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{2} 4s^{1} }[/math] 222.66
Ti 4 [math]\displaystyle{ 3d^{3} 4s^{1} }[/math] 178.33
Ti_pv 10 [math]\displaystyle{ 3p^{6} 3d^{3} 4s^{1} }[/math] 222.335
Ti_sv 12 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{3} 4s^{1} }[/math] 274.61
V 5 [math]\displaystyle{ 3d^{4} 4s^{1} }[/math] 192.543
V_pv 11 [math]\displaystyle{ 3p^{6} 3d^{4} 4s^{1} }[/math] 263.673
V_sv 13 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{4} 4s^{1} }[/math] 263.673
Cr 6 [math]\displaystyle{ 3d^{5} 4s^{1} }[/math] 227.08
Cr_pv 12 [math]\displaystyle{ 3p^{6} 3d^{5} 4s^{1} }[/math] 265.681
Cr_sv 14 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{5} 4s^{1} }[/math] 395.471
Mn 7 [math]\displaystyle{ 3d^{6} 4s^{1} }[/math] 269.864
Mn_pv 13 [math]\displaystyle{ 3p^{6} 3d^{6} 4s^{1} }[/math] 269.864
Mn_sv 15 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{6} 4s^{1} }[/math] 387.187
Fe 8 [math]\displaystyle{ 3d^{7} 4s^{1} }[/math] 267.882
Fe_pv 14 [math]\displaystyle{ 3p^{6} 3d^{7} 4s^{1} }[/math] 293.238
Fe_sv 16 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{7} 4s^{1} }[/math] 390.558
Co 9 [math]\displaystyle{ 3d^{8} 4s^{1} }[/math] 267.968
Co_pv 15 [math]\displaystyle{ 3p^{6} 3d^{8} 4s^{1} }[/math] 271.042
Co_sv 17 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{8} 4s^{1} }[/math] 390.362
Ni 10 [math]\displaystyle{ 3d^{9} 4s^{1} }[/math] 269.532
Ni_pv 16 [math]\displaystyle{ 3p^{6} 3d^{9} 4s^{1} }[/math] 367.986
Cu 11 [math]\displaystyle{ 3d^{10} 4s^{1} }[/math] 295.446
Cu_pv 17 [math]\displaystyle{ 3p^{6} 3d^{10} 4s^{1} }[/math] 368.648
Zn 12 [math]\displaystyle{ 3d^{10} 4s^{2} }[/math] 276.723
Ga 3 [math]\displaystyle{ 4s^{2} 4p^{1} }[/math] 134.678
Ga_d 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 282.691
Ga_h 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 404.601
Ge 4 [math]\displaystyle{ 4s^{2} 4p^{2} }[/math] 173.807
Ge_d 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 310.294
Ge_h 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 410.425
As 5 [math]\displaystyle{ 4s^{2} 4p^{3} }[/math] 208.702
As_d 15 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{3} }[/math] 288.651
Se 6 [math]\displaystyle{ 4s^{2} 4p^{4} }[/math] 211.555
Br 7 [math]\displaystyle{ 4s^{2} 4p^{5} }[/math] 216.285
Kr 8 [math]\displaystyle{ 4s^{2} 4p^{6} }[/math] 185.331
Rb_pv 7 [math]\displaystyle{ 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 121.882
Rb_sv 9 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 220.112
Sr_sv 10 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999} }[/math] 229.353
Y_sv 11 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{2} 5s^{1} }[/math] 202.626
Zr_sv 12 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{3} 5s^{1} }[/math] 229.898
Nb_pv 11 [math]\displaystyle{ 4p^{6} 4d^{4} 5s^{1} }[/math] 208.608
Nb_sv 13 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{4} 5s^{1} }[/math] 293.235
Mo 6 [math]\displaystyle{ 4d^{5} 5s^{1} }[/math] 224.584
Mo_pv 12 [math]\displaystyle{ 4p^{6} 4d^{5} 5s^{1} }[/math] 224.584
Mo_sv 14 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{5} 5s^{1} }[/math] 242.676
Tc 7 [math]\displaystyle{ 4d^{6} 5s^{1} }[/math] 228.694
Tc_pv 13 [math]\displaystyle{ 4p^{6} 4d^{6} 5s^{1} }[/math] 263.523
Tc_sv 15 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{6} 5s^{1} }[/math] 318.703
Ru 8 [math]\displaystyle{ 4d^{7} 5s^{1} }[/math] 213.271
Ru_pv 14 [math]\displaystyle{ 4p^{6} 4d^{7} 5s^{1} }[/math] 240.049
Ru_sv 16 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{7} 5s^{1} }[/math] 318.855
Rh 9 [math]\displaystyle{ 4d^{8} 5s^{1} }[/math] 228.996
Rh_pv 15 [math]\displaystyle{ 4p^{6} 4d^{8} 5s^{1} }[/math] 247.408
Pd 10 [math]\displaystyle{ 4d^{9} 5s^{1} }[/math] 250.925
Pd_pv 16 [math]\displaystyle{ 4p^{6} 4d^{9} 5s^{1} }[/math] 250.925
Ag 11 [math]\displaystyle{ 4d^{10} 5s^{1} }[/math] 249.844
Ag_pv 17 [math]\displaystyle{ 4p^{6} 4d^{10} 5s^{1} }[/math] 297.865
Cd 12 [math]\displaystyle{ 4d^{10} 5s^{2} }[/math] 274.336
In 3 [math]\displaystyle{ 5s^{2} 5p^{1} }[/math] 95.934
In_d 13 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{1} }[/math] 239.211
Sn 4 [math]\displaystyle{ 5s^{2} 5p^{2} }[/math] 103.236
Sn_d 14 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{2} }[/math] 241.083
Sb 5 [math]\displaystyle{ 5s^{2} 5p^{3} }[/math] 172.069
Te 6 [math]\displaystyle{ 5s^{2} 5p^{4} }[/math] 174.982
I 7 [math]\displaystyle{ 5s^{2} 5p^{5} }[/math] 175.647
Xe 8 [math]\displaystyle{ 5s^{2} 5p^{6} }[/math] 153.118
Cs_sv 9 [math]\displaystyle{ 5s^{2} 5p^{6} 6s^{1} }[/math] 220.318
Ba_sv 10 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{0.01} 6s^{1.99} }[/math] 187.181
La 11 [math]\displaystyle{ 4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 219.292
La_s 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 136.53
Ce 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 273.042
Ce_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 176.506
Ce_h 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 299.9
Pr 13 [math]\displaystyle{ 4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 337.25
Pr_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 181.719
Pr_h 13 [math]\displaystyle{ 4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 400.742
Nd 14 [math]\displaystyle{ 4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 338.34
Nd_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 182.619
Nd_h 14 [math]\displaystyle{ 4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 402.016
Pm 15 [math]\displaystyle{ 4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 340.358
Pm_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 176.959
Pm_h 15 [math]\displaystyle{ 4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 404.406
Sm 16 [math]\displaystyle{ 4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 341.177
Sm_3 11 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 177.087
Sm_h 16 [math]\displaystyle{ 4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.382
Eu 17 [math]\displaystyle{ 4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.705
Eu_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 99.328
Eu_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 129.057
Eu_h 17 [math]\displaystyle{ 4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 403.212
Gd 18 [math]\displaystyle{ 4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 342.859
Gd_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.332
Gd_h 18 [math]\displaystyle{ 4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 407.403
Tb 19 [math]\displaystyle{ 4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 340.855
Tb_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.613
Tb_h 19 [math]\displaystyle{ 4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.043
Dy 20 [math]\displaystyle{ 4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 341.547
Dy_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.713
Dy_h 20 [math]\displaystyle{ 4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 405.886
Ho 21 [math]\displaystyle{ 4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 343.845
Ho_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.137
Ho_h 21 [math]\displaystyle{ 4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 415.91
Er 22 [math]\displaystyle{ 4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 346.295
Er_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 119.75
Er_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 155.037
Er_h 22 [math]\displaystyle{ 4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 429.583
Tm 23 [math]\displaystyle{ 4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.206
Tm_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 149.221
Tm_h 23 [math]\displaystyle{ 4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 419.812
Yb 24 [math]\displaystyle{ 4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 344.312
Yb_2 8 [math]\displaystyle{ 5p^{6} 6s^{2} }[/math] 112.578
Yb_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 188.359
Yb_h 24 [math]\displaystyle{ 4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2} }[/math] 409.285
Lu 25 [math]\displaystyle{ 4f^{14} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 255.695
Lu_3 9 [math]\displaystyle{ 5p^{6} 5d^{1} 6s^{2} }[/math] 154.992
Hf 4 [math]\displaystyle{ 5d^{3} 6s^{1} }[/math] 220.334
Hf_pv 10 [math]\displaystyle{ 5p^{6} 5d^{3} 6s^{1} }[/math] 220.334
Hf_sv 12 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{4} }[/math] 237.444
Ta 5 [math]\displaystyle{ 5d^{4} 6s^{1} }[/math] 223.667
Ta_pv 11 [math]\displaystyle{ 5p^{6} 5d^{4} 6s^{1} }[/math] 223.667
W 6 [math]\displaystyle{ 5d^{5} 6s^{1} }[/math] 223.057
W_sv 14 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{5} 6s^{1} }[/math] 223.057
Re 7 [math]\displaystyle{ 5d^{6} 6s^{1} }[/math] 226.216
Re_pv 13 [math]\displaystyle{ 5p^{6} 5d^{6} 6s^{1} }[/math] 226.216
Os 8 [math]\displaystyle{ 5d^{7} 6s^{1} }[/math] 228.022
Os_pv 14 [math]\displaystyle{ 5p^{6} 5d^{7} 6s^{1} }[/math] 228.022
Ir 9 [math]\displaystyle{ 5d^{8} 6s^{1} }[/math] 210.864
Pt 10 [math]\displaystyle{ 5d^{9} 6s^{1} }[/math] 230.283
Pt_pv 16 [math]\displaystyle{ 5p^{6} 5d^{9} 6s^{1} }[/math] 294.607
Au 11 [math]\displaystyle{ 5d^{10} 6s^{1} }[/math] 229.943
Hg 12 [math]\displaystyle{ 5d^{10} 6s^{2} }[/math] 233.204
Tl 3 [math]\displaystyle{ 6s^{2} 6p^{1} }[/math] 90.14
Tl_d 13 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{1} }[/math] 237.053
Pb 4 [math]\displaystyle{ 6s^{2} 6p^{2} }[/math] 97.973
Pb_d 14 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{2} }[/math] 237.835
Bi 5 [math]\displaystyle{ 6s^{2} 6p^{3} }[/math] 105.037
Bi_d 15 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{3} }[/math] 242.839
Po 6 [math]\displaystyle{ 6s^{2} 6p^{4} }[/math] 159.707
Po_d 16 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{4} }[/math] 264.565
At 7 [math]\displaystyle{ 6s^{2} 6p^{5} }[/math] 161.43
Rn 8 [math]\displaystyle{ 6s^{2} 6p^{6} }[/math] 151.497
Fr_sv 9 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{1} }[/math] 214.54
Ra_sv 10 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{2} }[/math] 237.367
Ac 11 [math]\displaystyle{ 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 172.351
Th 12 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 247.306
Th_s 10 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{1} 7s^{2} }[/math] 169.363
Pa 13 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.193
Pa_s 11 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{2} 7s^{2} }[/math] 193.466
U 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.502
U_s 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 209.23
Np 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.26
Np_s 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 207.713
Pu 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.353
Pu_s 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 207.83
Am 17 [math]\displaystyle{ 5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 255.875
Cm 18 [math]\displaystyle{ 5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 257.953
Cf 20 [math]\displaystyle{ 5f^{8} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 414.614
List of LDA potentials
Potential name Number of valence electrons Valence electron configuration ENAMX [eV]
H 1 [math]\displaystyle{ 1s^{1} }[/math] 250.0
H.25 0.25 [math]\displaystyle{ 1s^{0.25} }[/math] 250.0
H.33 0.33 [math]\displaystyle{ 1s^{0.33} }[/math] 250.0
H.42 0.42 [math]\displaystyle{ 1s^{0.42} }[/math] 250.0
H.5 0.5 [math]\displaystyle{ 1s^{0.5} }[/math] 250.0
H.58 0.58 [math]\displaystyle{ 1s^{0.58} }[/math] 250.0
H.66 0.66 [math]\displaystyle{ 1s^{0.66} }[/math] 250.0
H.75 0.75 [math]\displaystyle{ 1s^{0.75} }[/math] 250.0
H1.25 1.25 [math]\displaystyle{ 1s^{1.25} }[/math] 250.0
H1.33 1.33 [math]\displaystyle{ 1s^{1.33} }[/math] 250.0
H1.5 1.5 [math]\displaystyle{ 1s^{1.5} }[/math] 250.0
H1.66 1.66 [math]\displaystyle{ 1s^{1.66} }[/math] 250.0
H1.75 1.75 [math]\displaystyle{ 1s^{1.75} }[/math] 250.0
H_AE 1 [math]\displaystyle{ 1s^{1} }[/math] 1000.0
H_h 1 [math]\displaystyle{ 1s^{1} }[/math] 700.0
H_s 1 [math]\displaystyle{ 1s^{1} }[/math] 200.0
He 2 [math]\displaystyle{ 1s^{2} }[/math] 477.779
Li 1 [math]\displaystyle{ 2s^{1} }[/math] 140.0
Li_sv 3 [math]\displaystyle{ 1s^{2} 2s^{1} }[/math] 498.387
Be 2 [math]\displaystyle{ 2s^{1.9999} 2p^{0.001} }[/math] 247.951
Be_sv 4 [math]\displaystyle{ 1s^{2} 2s^{1.9999} 2p^{0.001} }[/math] 308.45
B 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 318.762
B_h 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 700.0
B_s 3 [math]\displaystyle{ 2s^{2} 2p^{1} }[/math] 269.251
C 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 400.0
C_h 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 742.464
C_s 4 [math]\displaystyle{ 2s^{2} 2p^{2} }[/math] 273.704
N 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 400.0
N_h 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 755.833
N_s 5 [math]\displaystyle{ 2s^{2} 2p^{3} }[/math] 279.424
O 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 400.0
O_h 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 765.442
O_s 6 [math]\displaystyle{ 2s^{2} 2p^{4} }[/math] 282.604
F 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 400.0
F_h 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 772.351
F_s 7 [math]\displaystyle{ 2s^{2} 2p^{5} }[/math] 289.647
Ne 8 [math]\displaystyle{ 2s^{2} 2p^{6} }[/math] 343.403
Na 1 [math]\displaystyle{ 3s^{1} }[/math] 101.956
Na_pv 7 [math]\displaystyle{ 2p^{6} 3s^{1} }[/math] 259.494
Na_sv 9 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{1} }[/math] 644.874
Mg 2 [math]\displaystyle{ 3s^{1.999} 3p^{0.001} }[/math] 200.0
Mg_pv 8 [math]\displaystyle{ 2p^{6} 3s^{2} }[/math] 403.538
Mg_sv 10 [math]\displaystyle{ 2s^{2} 2p^{6} 3s^{2} }[/math] 473.54
Al 3 [math]\displaystyle{ 3s^{2} 3p^{1} }[/math] 240.957
Si 4 [math]\displaystyle{ 3s^{2} 3p^{2} }[/math] 245.704
P 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 255.155
P_h 5 [math]\displaystyle{ 3s^{2} 3p^{3} }[/math] 390.903
S 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 258.602
S_h 6 [math]\displaystyle{ 3s^{2} 3p^{4} }[/math] 402.84
Cl 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 262.25
Cl_h 7 [math]\displaystyle{ 3s^{2} 3p^{5} }[/math] 409.272
Ar 8 [math]\displaystyle{ 3s^{2} 3p^{6} }[/math] 266.101
K_pv 7 [math]\displaystyle{ 3p^{6} 4s^{1} }[/math] 116.596
K_sv 9 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{1} }[/math] 259.279
Ca_pv 8 [math]\displaystyle{ 3p^{6} 4s^{2} }[/math] 119.552
Ca_sv 10 [math]\displaystyle{ 3s^{2} 3p^{6} 4s^{2} }[/math] 266.727
Sc 3 [math]\displaystyle{ 3d^{2} 4s^{1} }[/math] 155.006
Sc_sv 11 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{2} 4s^{1} }[/math] 222.7
Ti 4 [math]\displaystyle{ 3d^{3} 4s^{1} }[/math] 178.52
Ti_pv 10 [math]\displaystyle{ 3p^{6} 3d^{3} 4s^{1} }[/math] 222.435
Ti_sv 12 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{3} 4s^{1} }[/math] 274.719
V 5 [math]\displaystyle{ 3d^{4} 4s^{1} }[/math] 192.706
V_pv 11 [math]\displaystyle{ 3p^{6} 3d^{4} 4s^{1} }[/math] 263.722
V_sv 13 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{4} 4s^{1} }[/math] 263.722
Cr 6 [math]\displaystyle{ 3d^{5} 4s^{1} }[/math] 227.202
Cr_pv 12 [math]\displaystyle{ 3p^{6} 3d^{5} 4s^{1} }[/math] 265.753
Cr_sv 14 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{5} 4s^{1} }[/math] 395.443
Mn 7 [math]\displaystyle{ 3d^{6} 4s^{1} }[/math] 269.944
Mn_pv 13 [math]\displaystyle{ 3p^{6} 3d^{6} 4s^{1} }[/math] 269.944
Mn_sv 15 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{6} 4s^{1} }[/math] 387.112
Fe 8 [math]\displaystyle{ 3d^{7} 4s^{1} }[/math] 267.969
Fe_pv 14 [math]\displaystyle{ 3p^{6} 3d^{7} 4s^{1} }[/math] 293.303
Fe_sv 16 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{7} 4s^{1} }[/math] 390.513
Co 9 [math]\displaystyle{ 3d^{8} 4s^{1} }[/math] 268.056
Co_pv 15 [math]\displaystyle{ 3p^{6} 3d^{8} 4s^{1} }[/math] 270.871
Co_sv 17 [math]\displaystyle{ 3s^{2} 3p^{6} 3d^{8} 4s^{1} }[/math] 390.343
Ni 10 [math]\displaystyle{ 3d^{9} 4s^{1} }[/math] 269.618
Ni_pv 16 [math]\displaystyle{ 3p^{6} 3d^{9} 4s^{1} }[/math] 367.726
Cu 11 [math]\displaystyle{ 3d^{10} 4s^{1} }[/math] 295.521
Cu_pv 17 [math]\displaystyle{ 3p^{6} 3d^{10} 4s^{1} }[/math] 368.406
Zn 12 [math]\displaystyle{ 3d^{10} 4s^{2} }[/math] 276.847
Ga 3 [math]\displaystyle{ 4s^{2} 4p^{1} }[/math] 134.8
Ga_d 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 282.829
Ga_h 13 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{1} }[/math] 404.723
Ge 4 [math]\displaystyle{ 4s^{2} 4p^{2} }[/math] 173.969
Ge_d 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 310.448
Ge_h 14 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{2} }[/math] 410.604
As 5 [math]\displaystyle{ 4s^{2} 4p^{3} }[/math] 208.87
As_d 15 [math]\displaystyle{ 3d^{10} 4s^{2} 4p^{3} }[/math] 288.762
Se 6 [math]\displaystyle{ 4s^{2} 4p^{4} }[/math] 211.602
Br 7 [math]\displaystyle{ 4s^{2} 4p^{5} }[/math] 216.224
Kr 8 [math]\displaystyle{ 4s^{2} 4p^{6} }[/math] 185.392
Rb_pv 7 [math]\displaystyle{ 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 122.21
Rb_sv 9 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999} }[/math] 220.215
Sr_sv 10 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999} }[/math] 226.327
Y_sv 11 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{2} 5s^{1} }[/math] 202.554
Zr_sv 12 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{3} 5s^{1} }[/math] 230.037
Nb_pv 11 [math]\displaystyle{ 4p^{6} 4d^{4} 5s^{1} }[/math] 207.263
Nb_sv 13 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{4} 5s^{1} }[/math] 293.304
Mo 6 [math]\displaystyle{ 4d^{5} 5s^{1} }[/math] 224.535
Mo_pv 12 [math]\displaystyle{ 4p^{6} 4d^{5} 5s^{1} }[/math] 224.535
Mo_sv 14 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{5} 5s^{1} }[/math] 236.514
Tc 7 [math]\displaystyle{ 4d^{6} 5s^{1} }[/math] 228.636
Tc_pv 13 [math]\displaystyle{ 4p^{6} 4d^{6} 5s^{1} }[/math] 263.345
Tc_sv 15 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{6} 5s^{1} }[/math] 318.479
Ru 8 [math]\displaystyle{ 4d^{7} 5s^{1} }[/math] 213.221
Ru_pv 14 [math]\displaystyle{ 4p^{6} 4d^{7} 5s^{1} }[/math] 239.907
Ru_sv 16 [math]\displaystyle{ 4s^{2} 4p^{6} 4d^{7} 5s^{1} }[/math] 318.687
Rh 9 [math]\displaystyle{ 4d^{8} 5s^{1} }[/math] 228.926
Rh_pv 15 [math]\displaystyle{ 4p^{6} 4d^{8} 5s^{1} }[/math] 247.321
Pd 10 [math]\displaystyle{ 4d^{9} 5s^{1} }[/math] 250.832
Pd_pv 16 [math]\displaystyle{ 4p^{6} 4d^{9} 5s^{1} }[/math] 250.832
Ag 11 [math]\displaystyle{ 4d^{10} 5s^{1} }[/math] 249.752
Ag_pv 17 [math]\displaystyle{ 4p^{6} 4d^{10} 5s^{1} }[/math] 297.68
Cd 12 [math]\displaystyle{ 4d^{10} 5s^{2} }[/math] 274.265
In 3 [math]\displaystyle{ 5s^{2} 5p^{1} }[/math] 96.062
In_d 13 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{1} }[/math] 239.196
Sn 4 [math]\displaystyle{ 5s^{2} 5p^{2} }[/math] 103.318
Sn_d 14 [math]\displaystyle{ 4d^{10} 5s^{2} 5p^{2} }[/math] 241.107
Sb 5 [math]\displaystyle{ 5s^{2} 5p^{3} }[/math] 172.301
Te 6 [math]\displaystyle{ 5s^{2} 5p^{4} }[/math] 175.144
I 7 [math]\displaystyle{ 5s^{2} 5p^{5} }[/math] 175.712
Xe 8 [math]\displaystyle{ 5s^{2} 5p^{6} }[/math] 153.021
Cs_sv 9 [math]\displaystyle{ 5s^{2} 5p^{6} 6s^{1} }[/math] 220.727
Ba_sv 10 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{0.001} 6s^{1.999} }[/math] 186.981
La 11 [math]\displaystyle{ 4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 219.044
La_s 9 [math]\displaystyle{ 4f^{0.0001} 5p^{6} 5d^{0.9999} 6s^{2} }[/math] 136.594
Ce 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 273.088
Ce_h 12 [math]\displaystyle{ 4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2} }[/math] 299.927
Hf 4 [math]\displaystyle{ 5d^{3} 6s^{1} }[/math] 220.431
Hf_pv 10 [math]\displaystyle{ 5p^{6} 5d^{3} 6s^{1} }[/math] 220.431
Hf_sv 12 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{4} }[/math] 237.414
Ta 5 [math]\displaystyle{ 5d^{4} 6s^{1} }[/math] 223.759
Ta_pv 11 [math]\displaystyle{ 5p^{6} 5d^{4} 6s^{1} }[/math] 223.759
W 6 [math]\displaystyle{ 5d^{5} 6s^{1} }[/math] 223.126
W_sv 14 [math]\displaystyle{ 5s^{2} 5p^{6} 5d^{5} 6s^{1} }[/math] 223.126
Re 7 [math]\displaystyle{ 5d^{6} 6s^{1} }[/math] 226.25
Re_pv 13 [math]\displaystyle{ 5p^{6} 5d^{6} 6s^{1} }[/math] 226.25
Os 8 [math]\displaystyle{ 5d^{7} 6s^{1} }[/math] 228.023
Os_pv 14 [math]\displaystyle{ 5p^{6} 5d^{7} 6s^{1} }[/math] 228.023
Ir 9 [math]\displaystyle{ 5d^{8} 6s^{1} }[/math] 210.837
Pt 10 [math]\displaystyle{ 5d^{9} 6s^{1} }[/math] 230.228
Pt_pv 16 [math]\displaystyle{ 5p^{6} 5d^{9} 6s^{1} }[/math] 294.53
Au 11 [math]\displaystyle{ 5d^{10} 6s^{1} }[/math] 229.869
Hg 12 [math]\displaystyle{ 5d^{10} 6s^{2} }[/math] 233.142
Tl 3 [math]\displaystyle{ 6s^{2} 6p^{1} }[/math] 90.239
Tl_d 13 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{1} }[/math] 237.001
Pb 4 [math]\displaystyle{ 6s^{2} 6p^{2} }[/math] 98.039
Pb_d 14 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{2} }[/math] 237.817
Bi 5 [math]\displaystyle{ 6s^{2} 6p^{3} }[/math] 105.071
Bi_d 15 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{3} }[/math] 242.856
Po 6 [math]\displaystyle{ 6s^{2} 6p^{4} }[/math] 159.801
Po_d 16 [math]\displaystyle{ 5d^{10} 6s^{2} 6p^{4} }[/math] 264.606
At 7 [math]\displaystyle{ 6s^{2} 6p^{5} }[/math] 161.481
Rn 8 [math]\displaystyle{ 6s^{2} 6p^{6} }[/math] 151.461
Fr_sv 9 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{1} }[/math] 214.489
Ra_sv 10 [math]\displaystyle{ 6s^{2} 6p^{6} 7s^{2} }[/math] 237.216
Ac 11 [math]\displaystyle{ 5f^{0.0001} 6s^{2} 6p^{6} 6d^{0.9999} 7s^{2} }[/math] 170.048
Th 12 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2} }[/math] 247.389
Th_s 10 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{1} 7s^{2} }[/math] 169.575
Pa 13 [math]\displaystyle{ 5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.31
Pa_s 11 [math]\displaystyle{ 5f^{1} 6p^{6} 6d^{2} 7s^{2} }[/math] 193.642
U 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 252.603
U_s 14 [math]\displaystyle{ 5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 209.218
Np 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.349
Np_s 15 [math]\displaystyle{ 5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 213.932
Pu 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 254.436
Pu_s 16 [math]\displaystyle{ 5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 211.493
Am 17 [math]\displaystyle{ 5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 255.953
Cm 18 [math]\displaystyle{ 5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2} }[/math] 258.027

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
List of LDA potentials

For calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

potpaw.52

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

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

For calculations involving mainly occupied states

List of PBE potentials
List of LDA potentials

For calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

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

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

For calculations involving mainly occupied states

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

For calculations involving unoccupied states

List of PBE potentials.
List of LDA potentials.

Ultrasoft pseudopotentials for LDA and PW91 (2002)

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

List of PW91 potentials.
List of LDA potentials

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).
Retrieved from "https://vasp.at/wiki/index.php?title=Available_pseudopotentials&oldid=22933"