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Recommended pseudopotentials

From VASP Wiki

For each element and potential set, one POTCAR file is recommended as the default choice. Use the current recommendation for new calculations. To reproduce earlier work, use the recommendation that was valid at the time and compare the SHA256 checksum of your POTCAR file. For when to deviate from the recommendation, see choosing pseudopotentials.

Current recommendation

Valid since October 2026.

Changes compared to the previous recommendation for standard DFT calculations (potpaw.64):

  • Be → Be_sv
  • Mg → Mg_pv
  • Fe → Fe_pv
  • Co → Co_pv
  • Ni → Ni_pv
  • Cu → Cu_pv
  • Eu_2 → Eu_3
  • Yb_2 → Yb_3
  • Re → Re_pv
  • Os → Os_pv

The same changes apply to the LDA potentials, except for Eu and Yb, for which the LDA set contains no potentials. The recommendations for calculations requiring many unoccupied states and for reference calculations did not change. The NiO example illustrates how the semicore states included in the new recommendation affect the result.

potpaw.64, PBE

Use the PBE potentials for PBE calculations and also for other generalized-gradient approximations (GGA), meta-GGA, and hybrid functionals. Use LDA potentials only for calculations with the local-density approximation (LDA); the recommended LDA potentials carry the same names as the standard and GW PBE potentials. There is no LDA set for reference calculations, and there are no LDA potentials for the lanthanides Pr to Lu.

Standard DFT without the need for many unoccupied states

The following PAW potentials are recommended for standard DFT calculations.
These potentials are not ideal for calculations involving a large number of unoccupied states as needed, e.g., for optical properties or many-body perturbation theory.
Standard potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6
He He 2 478.896 767818bb8a862153b2ebc238b4abd4bed99a882bbb8e6a4800cddfa4f1a760c3
Li Li_sv 3 499.034 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895
Be Be_sv 4 308.768 95d73059eaef0de9a2d42225277cca956d5b2c38504d1b500b1a4c08b9931b7a
B B 3 318.614 a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97
C C 4 400.0 253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95
N N 5 400.0 e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7
O O 6 400.0 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf
F F 7 400.0 53c630871ac675939349fc2b976745ee17808dedc90b5bdde026bc81f0faf456
Ne Ne 8 343.606 7551ec1d38f079f813f98269ad695dc650bd9c34a5dedf814d6a76328defc8c0
Na Na_pv 7 259.561 6a2f546d9e11350984debacf3dc457d8cffc0868e817d445faca461816a32b94
Mg Mg_pv 8 403.929 f474ac0dd33840b9ae76c01d57fea79fdf77cdfbb07d5ade72c65f83c709b62b
Al Al 3 240.3 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96
Si Si 4 245.345 79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb
P P 5 255.04 df60c54a93efe35c9e85ae94c010c75e9f6960a95d5595d7cdba4096d109af88
S S 6 258.689 0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132
Cl Cl 7 262.472 9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931
Ar Ar 8 266.408 94ccc759e5215f718956dfe5fb43b4f2f2ae700f97accfbf846e1c2491cbae56
K K_sv 9 259.264 bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21a
Ca Ca_sv 10 266.622 a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5
Sc Sc_sv 11 222.66 9aad5a0618293b7e22b0823afd8bf80ef5c5e525eb8618ba91672918e18a06fa
Ti Ti_sv 12 274.61 4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1
V V_sv 13 263.673 5c2e894a17530853db616eb76e59147e643e0698a6c55875a3dffd96a7885e93
Cr Cr_pv 12 265.681 c9a7df34d3cdbacf1090e328ef39c0b420964e11c23f63548d1ac9dd218cdba0
Mn Mn_pv 13 269.864 c79df11ab18a0e3347296df6ded47bb5f18b2e4fbd621d0b5280d2eae24c30a0
Fe Fe_pv 14 293.238 5d22e414b1f82158bf2c7ecb8b97b28fd0923e48cadc1c3bf74d524558f5dd32
Co Co_pv 15 271.042 3976ceda5ffbe51ec93a685baffd6f73dbb9ab174e5bb5a29ab07fb1a961362f
Ni Ni_pv 16 367.986 368cd815a19284a5fda64519f43fef792dad8376deb9e2da41aae78b997dc50e
Cu Cu_pv 17 368.648 cb7b504e2ea725fe1f25c85a9ac77d4012ce94cd394135b722c4e25ec297f1cb
Zn Zn 12 276.723 501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23
Ga Ga_d 13 282.691 a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c
Ge Ge_d 14 310.294 944b26c40d2d7c4f4eb1ff3a2e8dbfdd7129146276cd341854bfd5c0e57780ed
As As 5 208.702 bc8fb55b00baa90d383a523722e1771deb40ea3f17a5ce25913641995975acad
Se Se 6 211.555 eabb916e6b4c819dc065ce039373bc328651da483898f08fb9e49c498452bf12
Br Br 7 216.285 96a73d2954943bbee26f4990d676cc6c3bf44b8dd2c75cd4b3b825d8403f0103
Kr Kr 8 185.331 6b89d4ab453c74a018c642cd8d7c9a2bec7c33c7e53fbff7492fc5bbd2c9051e
Rb Rb_sv 9 220.112 06c38fe1ec7709d96d3959f5f2c66fec330a93b52b042a8fb2dfe6a3a3fb06c1
Sr Sr_sv 10 229.353 a8389d3481648516ee67182ee030b298d280b37e29cbbf2d8595f040d757c710
Y Y_sv 11 202.626 5e7f7496c6fa99024fec326bcd60dcee8ff7e886f9613d31da35c685a538a036
Zr Zr_sv 12 229.898 25aed69cb10325f9d37c5c68912b61a17387d1f8e4f1d804860ffa10c8a4bf76
Nb Nb_sv 13 293.235 0e8fc07c9fcd1164cf2ade22d0399fd28f85e91cd773dfa6cf24839a48c95e24
Mo Mo_sv 14 242.676 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa
Tc Tc_pv 13 263.523 55d1e894bb6e22d412434369d62e29007ee0956d7c4b4ca346dcdb73d72337c9
Ru Ru_pv 14 240.049 539bee49bb4e63d8933d8244c4f66bec34c4e5cbe2759ec5d366ad1017752494
Rh Rh_pv 15 247.408 25b11608b0d10a93adcc8487bc062d7eb8aeda443ca523c31dcc1b5e75119ef1
Pd Pd 10 250.925 dd6f6f02930356371984e2b707ff5e456046761dc76b07c1eba30abd15eb3c39
Ag Ag 11 249.844 6550cfa3543261e132c169e1b98a529204624d72be14e2da2e0242bcb74a174d
Cd Cd 12 274.336 8b7ca71966beae5276c8bb910adb3ecc013a3354c27473914c94cd54c83be4f7
In In_d 13 239.211 bef4eefb233e1f458c7ef2e09e39e7114bb5a6a38c7ac356915527764429c513
Sn Sn_d 14 241.083 385b269c1887fa92a2bd1b595c4ea1490c7eb92f9f3d87257729a4a813cde741
Sb Sb 5 172.069 8a1325a3afd8ca988779475cff04188eb880a428d1acb53275fe456fa3b784fc
Te Te 6 174.982 e13b0861f25acb1fe6cdc17458a3647985498b67a429eb77ddc1eac05a1775b1
I I 7 175.647 e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799
Xe Xe 8 153.118 0fedc89779a923d47e9d6aa157eb38643e5b5fcb9bd25be590e674fc5558856f
Cs Cs_sv 9 220.318 0e16bce67778f8d3e6a1e8d49098acae95c0f8d441dd09aee70633bcf454619d
Ba Ba_sv 10 187.181 db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b
La La 11 219.292 b7aad99517e50aeb53363b20a29bb0dfa896544080812fb23322f071df953199
Ce Ce 12 273.042 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7
Pr Pr_3 11 181.719 1f34829ef8198f227f69744ad20432c4333a2c57e1e3a92085a7942d0c5410b2
Nd Nd_3 11 182.619 90782177844a5d17e05a83442c3981b109958f4399d5595472847236a982ac31
Pm Pm_3 11 176.959 a7c628ef8fc61a07ee1244fbfdc1de98b09414ca023e27e867dc525d2a1c6e0d
Sm Sm_3 11 177.087 91a28f2e47d9248b0b426598ba2f0c47b5a650c4de6b6d4d265fd2ea27a92672
Eu Eu_3 9 129.057 5daef6a895609ebb12f1cc97033c0c0303401411a2700c0f7acd4412d5535120
Gd Gd_3 9 154.332 4d33fabb007f9b1608b9a374deb97e649d50589f33c0a3b7c50fceff3d5a131a
Tb Tb_3 9 155.613 005c1c8a9cc23db6bda9eb587441580de7868610a9c07496b552934c61722838
Dy Dy_3 9 155.713 d1221e5cb31116b1c3a1ed9166184784c35b5d689d241db1502ab87fd3612669
Ho Ho_3 9 154.137 167de0d5ddb2b359bdea3409da8d736f8111514851114f0e95eefb5adda034cb
Er Er_3 9 155.037 13ccedc37aac4ee531880ba6a6cef52f3f4eebb465d5e17e8d6864742c4f7e0d
Tm Tm_3 9 149.221 0c8a8bd35a525f2c5a5f5c8e20e9294154d98ebabfbaa9e661ee0d0d7e3efd67
Yb Yb_3 9 188.359 025324003a0fe09eac3a365f5ef8c2d577a664859a396422bb5bf4f76567f186
Lu Lu_3 9 154.992 fe1f8b446106b829a34406137eadf9babd792fb03d1986447d054dbaf8059d6c
Hf Hf_pv 10 220.334 326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de
Ta Ta_pv 11 223.667 00d0a14a36c127416459414afb8617d9754996fffa60a2465888e660b20a452f
W W_sv 14 223.057 931c2d770f65867ef30f3db3421922900fc0890ebac5c3e12f63b6a2064023d7
Re Re_pv 13 226.216 9136fabd3a1e35b9fb4b1f356ef358c338d3d4e46f3e96ab15e45974af27d0c0
Os Os_pv 14 228.022 df2e3ef880fc2502babe687ce20ec2e4b82fab5eb8dd3b5c0a23d3b7861e7a8b
Ir Ir 9 210.864 7c6af8d4d487b237782eb51e6f62977b27a1da78c3c96acd1cebefd6c308f120
Pt Pt 10 230.283 3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8
Au Au 11 229.943 d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88
Hg Hg 12 233.204 b58054e5facb8a6c456f8fea289fc655b681c0fa06131ba074282c377c596e89
Tl Tl_d 13 237.053 114f54bd8cac727af4c1a2dcc375cc6f82ae0f808e1efd36f54552a740d0afeb
Pb Pb_d 14 237.835 fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abd
Bi Bi_d 15 242.839 572e7eac3f9482ff025db24f2820381a7a3856069fa85913dc654793f618f69a
Po Po_d 16 264.565 589bb7cf7db41d81724fa452df1c3d870736441cf2fe2863a84270f4db2d0320
At At 7 161.43 324a31b576a03b2f68d883a08822bc631d1aee72d359804fa17db26f45fb52bb
Rn Rn 8 151.497 1082a7f1e478858715023a6a817d2c8d5512517dec9bddb12f27eca6306ec2cc
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8

Calculation requiring a large number of unoccupied states

The following PAW potentials are recommended for calculations involving many states above the Fermi energy.
They are optimized for scattering properties high above the Fermi level and thus have advantages if many unoccupied states are involved, as for optical properties or many-body perturbation theory.
GW potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_GW 6 414.635 2b614cd3340df54c910a3c8abd871d766b0eea99eca8b86b7ece01b5a9a5d010
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346
Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8d
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593a
Ti Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bb
V V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775
Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48
Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9c
Fe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97f
Co Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8
Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903
Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25
Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0
Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580
Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73e
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7
Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14
Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6
Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6
Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311b
Ru Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1
Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38
Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589
Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483
Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5
In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97
Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fff
Sb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653b
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8
Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8c
La La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40f
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Au Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bd
Hg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607b
Tl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508
Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2
Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905a
Po Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68
At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bc
Rn Rn_d_GW 18 267.347 60ef68f13dba39830c37f14af3f7d4844f9858dbe224c2fe10acdf92c5f9df8e

Reference calculation; extremely high accuracy

For reference calculations, i.e., calculations where the utmost accuracy is needed, and computational effort is of no concern, we recommend the following set of potentials. These are mostly hard pseudopotentials (_h) of the GW variant, which were used with a 1000 eV plane-wave cutoff in a comparison study of DFT codes to reproduce all-electron results as accurately as possible[1]. However, in most cases, the results should be comparable with the standard potentials, while the computational effort will increase significantly[2].
Reference potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_h_GW 6 765.519 5aab061cd1e6d8be57f97298e2e1a633e505f31c8afd86fc1a9bfaa822841ed3
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346
Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8d
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593a
Ti Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bb
V V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775
Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48
Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9c
Fe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97f
Co Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8
Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903
Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25
Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0
Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580
Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73e
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7
Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14
Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6
Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6
Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311b
Ru Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1
Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38
Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589
Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483
Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5
In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97
Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fff
Sb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653b
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8
Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8c
La La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Pr Pr_h 13 400.742 0607a17d0060e989022cd48f8f145dff5f704ed14e44fe020789997c290d1ea3
Nd Nd_h 14 402.016 7bd4bb7cee51b5dc2e0f9cbae2e86e657034401e01318a3a9244a0deed38a434
Pm Pm_h 15 404.406 e20fde408f4bc5ec1ab6d6cec4ca07cb81fc0f789787f0fe8d07d98759b2aec6
Sm Sm_h 16 405.382 2f62dec1b7198d20317f663b75f15c0d34872d9e465e7140f969bed2fb3252a3
Eu Eu_h 17 403.212 b07899602a26a9b30178c5d312daf00857e7828f9a7d442bafa6fbd0893b0ed1
Gd Gd_h 18 407.403 0b76032a2ccd89b9baf1a09162513ab73d8191036e2f8400bfe2eb7464aca697
Tb Tb_h 19 405.043 1b65b31de2c27578bdfaaa2be6c07419aa8a7e4c6a2be444d54e32093864b0c5
Dy Dy_h 20 405.886 22476d747c0ad3010bbc2b9b82ce7b879d05e04135e746a70820417bee947c38
Ho Ho_h 21 415.91 f964032ac636ca1bab774bb902286f5c66af571df067f67ca2e3f0edddbd1c51
Er Er_h 22 429.583 2b80424db8faabd5254b489548b03ac32ffe345d20d95add1e30ba732b45f18a
Tm Tm_h 23 419.812 14c2249a7b2afb252acd0daad4b9c552cb4fdb549ec5080ecaac209e82a28e2c
Yb Yb_h 24 409.285 cfae7690412fd84d754fbf73d8a1e0d0ef26063421fabf4cb7e6c45490da7400
Lu Lu 25 255.695 c45c2fa72e7db9256be57686b654530d3678b50f287b2e6fee7cb1c36c022450
Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40f
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Au Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bd
Hg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607b
Tl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508
Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2
Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905a
Po Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68
At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bc
Rn Rn_d_GW 18 267.347 60ef68f13dba39830c37f14af3f7d4844f9858dbe224c2fe10acdf92c5f9df8e
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8


potpaw.64, LDA

Use these potentials only for calculations with the local-density approximation (LDA). They carry the same names as the recommended standard and GW PBE potentials. The LDA set contains no potentials for the lanthanides Pr to Lu and no set for reference calculations.

Standard DFT without the need for many unoccupied states

The following PAW potentials are recommended for standard DFT calculations.
These potentials are not ideal for calculations involving a large number of unoccupied states as needed, e.g., for optical properties or many-body perturbation theory.
Standard potentials (LDA, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 fe08b15f92e4e0f082f463fc9a366db2dd9125eae9a648c9dd12df881ccdd9fb
He He 2 477.779 1ba379feca4e37a970d280d073c45184c99f97b27f254490d4a747885d0c3069
Li Li_sv 3 498.387 07c0e77f15595dc52e92e8a54bcf953afaf901d81681c31b71e764b6ecc8f522
Be Be_sv 4 308.45 ef12cb9cb8939dd26ef665c52d28b615c2b85561990f6be1a4de202e90bce50d
B B 3 318.762 d753b0bcfc346fe540a458d04caea941bc9d377bbaf984a150a78c1f622160d1
C C 4 400.0 b0e61c6ede0e53effc3f8df39ab54975f3db0b941f0c09ace47f9c684bd8cf56
N N 5 400.0 7bf40bbda63f0be3f14e425af7511c780bfe001041690b5f382ce2b709f33d91
O O 6 400.0 fb56c0ff35fa0205295a7064175e8d4dc8b8fd86664824e51d4c6af4372219f2
F F 7 400.0 1399f15b3b9b3cb942ac812fdaea40d838cf4942d0706fb6d542ef33babbc8ef
Ne Ne 8 343.403 9b6b2b47c5125ed68af0e4525fdadbbe136fd3374f580941a7b9b91f03136291
Na Na_pv 7 259.494 730e1fd8c132101ffef54bdd547fc559184457e9597e46080e44e21657b9cba6
Mg Mg_pv 8 403.538 0297a231edbe6c4b19505ba762fdf788bacc1a93a4da84675ea40e9b31eb993e
Al Al 3 240.957 204782f132437e498b65ccb8cc2ac570a342233f13b05c1d9d871a0b2f502267
Si Si 4 245.704 3e022d3c70a48152fc624cfe070360aa022c0c940183f11262959df1810318e8
P P 5 255.155 6913622be62552798fbae2e06042761287d65f67a787faaae033c5cfd1382110
S S 6 258.602 3eae993aa60828246739b975df9e3d7e6d4eab8d53de4a1788592c889a66cc62
Cl Cl 7 262.25 46ab2dbccb5a53784f835e5c1581115bbcab9a39022f6d8b53f5fabd8e92d7aa
Ar Ar 8 266.101 857863ce2c1ffac060803d8baf16b47f91e20b612de5f322cd86d5ba517795e5
K K_sv 9 259.279 2a4ab7db22daab4adedd42d027ccee5071ffadf5637ad33235d4e4aa22d4d307
Ca Ca_sv 10 266.727 6747e12611cda12233bdb7e32542ffd3ef163d16b7591578e72727b7ecb3fda2
Sc Sc_sv 11 222.7 148226b05fcd09cf192a85abd67a87e5548cf66ce75bdef96c05514510d7382e
Ti Ti_sv 12 274.719 078bba2ba76fa12a112e91ee4366291a6d5e3996f0e1133d3572cac314e14472
V V_sv 13 263.722 0e30fe354dfe2affa532a67cc3e64810ee6cbddf01da81d0d3c7b841d067458a
Cr Cr_pv 12 265.753 351566f26c6a40abee2d93de67e9d8ce0d9d3b0596cfef9b8873103478945c95
Mn Mn_pv 13 269.944 8b6a931b0102d009e46ad6014d3edc67fe4d7288b265afbd782401681d8460ab
Fe Fe_pv 14 293.303 9f266e67f872e0e5662e03a0384dfcd9ebd6c79c44d810d9f95e804e7e09700f
Co Co_pv 15 270.871 0eba06c82a03b567be784a5557a9d290bf8ad81463ec36a99b6fcd402e2c496d
Ni Ni_pv 16 367.726 c35d5c653b3ad014f505c48546b8af410890b0ae6f55e2feaa718c13f14283e7
Cu Cu_pv 17 368.406 5e5e0889120901d22151045e534f4a9818ba476725a0ae288c0f584384770290
Zn Zn 12 276.847 904d6253eb35ba07627db4b83de856d0d90ce347ed3e57949557c6b9349d21f6
Ga Ga_d 13 282.829 f701218b5eca31d2a00157e29b9473cf3b810ce591734420b86b86ac70f88535
Ge Ge_d 14 310.448 e1507d8564a877755e5df8d7e9cb09cd35326a5b832ca8e473686bf9fa42bfc4
As As 5 208.87 08e68a350ddd2cf910719665deb99220da083362368dcdacb25876096181b8a3
Se Se 6 211.602 91d88f10ba9eaa4e79ebe29846b3aaaa0fd62ef27abb2d9480fce1d8322579f3
Br Br 7 216.224 5460018d5c7cffd50f39b504d8c5934e5fa4e8909c69443b10f19cce977f72ce
Kr Kr 8 185.392 b8cbb0cc128256c3bf5594388745977ab7069e66c088f755817853669cc955e5
Rb Rb_sv 9 220.215 1c270c1636998d57dad5936fafc472495359bf4260034f754859f8650c476074
Sr Sr_sv 10 226.327 761758e44a3ff689a1801eb7a5e563f56b8acc9e065033dcfdae0f90443429c5
Y Y_sv 11 202.554 970086dfbd23bc3b158b2fdf25017c1c6ae58eb897376f65d6da6efe5407f11b
Zr Zr_sv 12 230.037 6a96a6fc089ae0429787a0e45b9425f8c036fb5cb2e18739cedccf43f1ab1ba0
Nb Nb_sv 13 293.304 f33d197c6db43e760edda48f2d075871041b014a4665c5428402e34bb2fa2636
Mo Mo_sv 14 236.514 438dae75f0420d5f0f34964189fc2e1bd1017a6b5b2f167089e352b64f387631
Tc Tc_pv 13 263.345 2677aef8bd1331e76699bd5a54ba8ae205ab949d7264cc9f16a4b6a5026f02bc
Ru Ru_pv 14 239.907 34b04b9447b62f584f4c912ff1047045e41bc5fee092ebeed9a03a52ce521032
Rh Rh_pv 15 247.321 f24823c2790368bd1b1af56add0babd5ba8f193bcc28a339325530ab07f81608
Pd Pd 10 250.832 e69b1399412a423d95461b1deb4a94f74f36f777dd613cd2d2ff45bfa9dc90e8
Ag Ag 11 249.752 a5f21401a2ad8e2a05b070147eb031da2be8d9f4ed1d8b785669567d40deca1a
Cd Cd 12 274.265 cadca357bf1484c256d0692401e89e4e6262731f05968f9dc8062b2060c1588a
In In_d 13 239.196 c762f4f10a4e6942eec62cba08c70632349c7565869ef8241001f54797d8d8fa
Sn Sn_d 14 241.107 b34a3092aa1171af16f41ad356501195da5613c879ed496a85c66d959862c7ac
Sb Sb 5 172.301 761c84139c618518e4b02546fdf7c3fdec2d0d5b6ee3ebd7bdfa7acb22e01eff
Te Te 6 175.144 d0b067e7b10f5216ee30881013c3a1190514859271dee1d238cacf1221144420
I I 7 175.712 0b04c3e3564680e98c853dad7960455ab10d7d66ae8f68786bcad558425a7785
Xe Xe 8 153.021 13de6ea88f46374cd76a7bf22f4ff596cd9d1805b11b5d22e924339abdaddf51
Cs Cs_sv 9 220.727 5734922cfd9c1ac0afd64d96d655dafa08aa57667ae07cf6f84dbca5f88b8186
Ba Ba_sv 10 186.981 0825d905db0764642f789850344c39942013cad7c320c45208ef7867b39d50f4
La La 11 219.044 9806495f365ef32fdc6ede18accb4f1482b8e5d9319632f4fe368fff1bdaae99
Ce Ce 12 273.088 a3a4a62e25e2d0537a2057c66585d93d58d346bdceba3fd412b26292f360e4e3
Hf Hf_pv 10 220.431 1ad9ff8038f46b3e7d88993d65ff01db8a51ca3faa4768b044de716ebf5884d7
Ta Ta_pv 11 223.759 4c0c519dbc11e110ef8c082819eb74f2d2aab4945cd3e2e78518fcb10204c78c
W W_sv 14 223.126 aaf12730846099cebcfcfa03eec789b627c5ea6af8aa911ca483fe59b92e286a
Re Re_pv 13 226.25 fdf1edba9ee3f139f9cbf0c5cbf54161a505f4c51d200ef4f3a1b0ee9de9b747
Os Os_pv 14 228.023 d71e66149cc7fe6b4d6f9e035e7777cf0930f350cc0660c8f90d64005e4fa834
Ir Ir 9 210.837 4b2b281fa89ca2b37d31a00219a29fcaac37ea0394cec406df4f09c3f9ac6093
Pt Pt 10 230.228 f660b2bc28a3cffa4a7cea9ac0d2059bbcf8b4c3dbf9ca1dbf7b458c6334f3db
Au Au 11 229.869 59a2ee4c3429c6ae4e2c5a87e164947fc5f9eb7776cd4ad66f5f1fadca66713b
Hg Hg 12 233.142 e81e812c217ca6780b7ac1d9f541a7456a6ca631059821421264528dc4215feb
Tl Tl_d 13 237.001 2c15f273f01a5566439f5d9c3462c77746bd82353fc74d681cbf86083a033267
Pb Pb_d 14 237.817 30f072517007a8e718c31e33e30b2696731d4606a060a6a0b8f060d29aebbf60
Bi Bi_d 15 242.856 49be41397cddf2842b8af0b9f64ce16070feb91b68b752f8c478188ad100a2bf
Po Po_d 16 264.606 8662dee9cec83b7b55fe57bf3c3e0442ee4a2b26cff5b186e6296cc8a7014f2c
At At 7 161.481 620206a5d39c26d235f6988e0470873e75d9255eea5aadd15fec473042a2d3f2
Rn Rn 8 151.461 caba3bbca08e3d56f1675beb32d5f4ab71e76b98f4793e6912b0b316b6bd53e9
Fr Fr_sv 9 214.489 737e79d9fec75263287bed27992954efaf84704098990114433ddcbe641602e2
Ra Ra_sv 10 237.216 51b0bcf22fd0811b18844bc6c32d1e81b4da9a35f323a957cefa78d22685abbc
Ac Ac 11 170.048 a618c8116fcca91474383d675d5e9f434c755e38d84e29245665be45d0883cd8
Th Th 12 247.389 5c582e0b6d61f3ba81cb8d99e47d054e32e077459afbfc9e9f41de05a6d0e338
Pa Pa 13 252.31 ca9215ae562ae10a3b764822bbdaa45c03733299ddfd0a7e93dbaf6d5186b44d
U U 14 252.603 1ffa3795b25dc138c504c0a0dd3da65d0333f0412d4113cbb79babbc618558b2
Np Np 15 254.349 3142991a8cf72d58bffb6c39c1ad6049daf8d4c68a7e2c2ae394c7516d2a63e6
Pu Pu 16 254.436 813060bf26990563ba4ef4a509f1d9af7d16e684bc32292054ce044770008c60
Am Am 17 255.953 d2de3a82b6dd04e9b132d023fba439f1299bd246a3cf51b164797e6d901f7690
Cm Cm 18 258.027 a1229c2abcf73cc9ed48638f40ae73c812765cbbfae9a187a1d8a32f708dbd42

Calculation requiring a large number of unoccupied states

The following PAW potentials are recommended for calculations involving many states above the Fermi energy.
They are optimized for scattering properties high above the Fermi level and thus have advantages if many unoccupied states are involved, as for optical properties or many-body perturbation theory.
GW potentials (LDA, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 b3d4d73156c8b22d5052249f89d1daec8af8f78f60e9d8688e01433199b73f75
He He_GW 2 404.806 3a13cc74f802157ac38b504c6cd169c9f311b17fe3150421f52e71164e48eeb6
Li Li_sv_GW 3 433.253 f343f65609269e0f98d27cbb1dc7a71cea33536d9b9f1b24345615d4221c78f4
Be Be_sv_GW 4 536.216 bd2746996f952bcee4f96b77f5064777f60b7ca6a2976ddb9b5fb0b715ea12a1
B B_GW 3 318.762 7041219218ccc30ad0887036d1bc3c628b095a8818d43acde40e1d339cb92279
C C_GW 4 413.992 d6f464fc0d7984d095ea563704d67698ff17f41adfff912eff69c099ca3c0fe1
N N_GW 5 420.681 115500b71baa3fb3a7e66ce93aea1eb6b5511edd1a2b4c9051fbdb9fca8cdb11
O O_GW 6 414.315 37f545d03ed615a8d0cab4d9479a2be0fa6d9367c885e02c734a5a485f59261a
F F_GW 7 487.335 6c96997d29caa171086b7e5d9ce597d6e56c0c0feeb952046141da7cc2b3aff7
Ne Ne_GW 8 431.952 d6ceeef49b3896310ba0d0338ce852fd8c4ee8667ce2a430edfc2f96bb11403b
Na Na_sv_GW 9 372.86 41e191f830e3206d0388f9d764b6a4ca72ebfe0e0bb669e6aef957442cf0073a
Mg Mg_sv_GW 10 430.099 4ad139f3ac5eeb41888c9e45f86b24c0917ce8c6bb165679f1e12cd3557dd297
Al Al_GW 3 240.957 0124cd81653165781360a1885d2fa3e5d662463e254d6d88033208f2c9a90976
Si Si_GW 4 245.704 6903f60e12cc21d660c60eb366fdf3ceaf12416351ee8b8cd866831e78954db0
P P_GW 5 255.155 93eed4f6bcc373fa32f7ad18e8cea7537e16c3fa4a1d2aaea0b5b5b428ec98f5
S S_GW 6 258.602 8cb95fb3ed9f757a217426ac941fdebba30547e1c9307c26e3c78548b0e7f640
Cl Cl_GW 7 262.25 2fad3e6f1b119dd62d00f1ccab2c4d8668c90a9988d4d7c085bf90670865eaf5
Ar Ar_GW 8 290.518 554ddf0f2a50400142fbb7398989135d8f5364699d163edbcc3e84e0a7f1ae0e
K K_sv_GW 9 248.606 ceec3e0577531174d42b8ac9b5b1d6964f0345e247461e839e488bc3c152a496
Ca Ca_sv_GW 10 281.209 45dff05ecf7caba9e313caaf12d6d102720fbcf3e639e761241e35bb7066e8c0
Sc Sc_sv_GW 11 378.598 0aed5ce9c6282f0d469105d373e882584157d0fa1e4404111a20246fd4a15837
Ti Ti_sv_GW 12 383.48 0766aa34262872c0afa437187792155641f9e32b62cf622a81d742af850f5ebf
V V_sv_GW 13 382.093 7e3304a9dc9234107dffd1d76bcd63aee36b59357b23bde82100aa531faa8968
Cr Cr_sv_GW 14 384.753 a54edca89916624175703856dc2bdcc8072427fca03c561d051e3d327bef0437
Mn Mn_sv_GW 15 384.488 253a006ccf66bc32525c361e4b16a807b75103a156038b23e504ca29f1bb238d
Fe Fe_sv_GW 16 387.727 f8f233e3743d86ebadd6dffe3713ed8366501c60829735a799150aea452b1c18
Co Co_sv_GW 17 387.407 53b52ad4a8cd276c845202060ba6d633377d2d68be38d8f858a119532ed48451
Ni Ni_sv_GW 18 389.485 f4671a28f7e71a76be41d143c81de5fa37387d0d4877114488de9ab6d467b92d
Cu Cu_sv_GW 19 466.991 70491f2d9bbec18eef34f98883c3cd1a134ffe4e5e016f868bfb4f92b746394a
Zn Zn_sv_GW 20 401.745 7e1fc20175b9196afb1bcbac5bae27dd7fdb1ecbb7cc5653b4dc0c95451670f8
Ga Ga_d_GW 13 404.723 3b2419c33dd4617f49151807a2e719a4cc43c9e358a5151ad5d57730ff3d9ae9
Ge Ge_d_GW 14 375.614 f564dbfd4064b7dcb45ebe880533ce0acc0cc2f290d6276a49a2b2e7fdeb3789
As As_GW 5 208.87 88a72ecf0bd141d7f8389a77ea754b554508ec36354e708adb9003d462d8e0b2
Se Se_GW 6 211.602 532673bf5ada0fb733172c6178c57746858618f4d6c308bf9d99c088d6866106
Br Br_GW 7 216.224 95501a4066426392c03c07069c66668ed387124c62e9fcc86935cfffb144e57e
Kr Kr_GW 8 252.563 da9f132224bd034d108ca8c882dc7b91646ac04d0be7dc427b8bcfc1a3fe62d3
Rb Rb_sv_GW 9 220.92 6c20fb5938c543c52f95325a8b713dee1e17593dfc7206f3d6cb59f863f50cb9
Sr Sr_sv_GW 10 224.532 fd1dbffbfafa82619bf3d15db453358c80250961cd2ffaa77964c3713713d8ca
Y Y_sv_GW 11 339.94 7eec50e592e616a043038aa49eb20c3dddb5672b7f2ef3453df19559d51a5c73
Zr Zr_sv_GW 12 346.437 c747f44c64bffd550bf7d011903a8d9e5409ea3c1443029d9a897471ca6b0934
Nb Nb_sv_GW 13 353.857 a05a3fd9904c86e9b1cab087db16ed04bfbaa8e17b4fb7d7ce20e65df05374d2
Mo Mo_sv_GW 14 344.65 672ab3d929d316a98b57aceb0c43968a36f672390173196f6514fd193b99eb20
Tc Tc_sv_GW 15 350.798 495daee2136fe9448d8a816ef58877d44ac3b209af0419b0cfa53cfa19ddfbb1
Ru Ru_sv_GW 16 347.881 dc07704f7c2b891faf173fb85e5a6982dc22b7c3fef713005e147172a95954e7
Rh Rh_sv_GW 17 350.989 ae7f69c25aece6d2641841eb8f283831db076f56e235c95ef3f0728039c40bee
Pd Pd_sv_GW 18 355.88 b1ed4bef946fc1b7c0e46012d30b3f322c980fcb36045cbef04abe15bcf7ccda
Ag Ag_sv_GW 19 354.226 de081c962fbfb145ee4381e29977176b908fcf6f1963bbaba3409236179fe6dd
Cd Cd_sv_GW 20 361.653 58ce27209769f11eeb5e20f26b5ba328170ecf3a6476e383e5b6710c605f60f1
In In_d_GW 13 278.582 85cbcb2a54b6142374457afd67095f36fb1f43b17228c2f46192fecdad5ba665
Sn Sn_d_GW 14 260.086 89fed03610051fd744f8e0992b32c09088feacad194a2484a3a0ed1c8ac0157f
Sb Sb_d_GW 15 263.147 d8a007ab875115ba5a659681e7b305815ca770f410dca5b522759fb6ba523587
Te Te_GW 6 175.144 821f3d35ba8727b0c71f6a254edbc0cb40f2bc01a78b902049e46d2a446b3682
I I_GW 7 175.712 29e4f06718725660926fe3dac51d8e443c01197ce7f59d861148707246f6f785
Xe Xe_GW 8 179.528 1255fb95f0a5ad55c0680172da5c2d0213d0427e9f9f69b79c48a9f0ca4e408f
Cs Cs_sv_GW 9 198.012 19a12dfd400401850cbdcb53c2409634bfeedc0e5e196af1ff9e164d64090913
Ba Ba_sv_GW 10 237.484 8edd777f9f086195716af693774dd18a2d36f88be2a191f481c2768deef13226
La La_GW 11 313.728 512ebed146f06d3dc9395a5d8362ef5095992deea30f979c186d298b678361b4
Ce Ce_GW 12 304.649 4f6b07ccbce6589cbb66de9b8a83de35b9a1d0da67b409b69041d55d2c9d85af
Hf Hf_sv_GW 12 308.829 04f66584e835ce0ad0965504a4212883d4af09f872aa37b4a53d4f942c51aab3
Ta Ta_sv_GW 13 285.798 892507b1539329afc201d07b85d67955f87935c4721930b4bf61073b0674d275
W W_sv_GW 14 316.943 ef4ca6d172d042ba3d4c19b238bb9b0936620b58ec9aa8c4aa210c8cfa5404b0
Re Re_sv_GW 15 316.85 2ba7e9233a5cee6fa466c3c581a35a08db076a3daaf6c5cbbbb8e678a9bb7202
Os Os_sv_GW 16 319.628 7872b1ad1d94e72bb226b22729dee993b0db587d625e8386db3b94a8eb365433
Ir Ir_sv_GW 17 319.708 86c352c086f0366bf074b69d92c3e7ef04e9117905dd4cfd3d4e797a88e44f6e
Pt Pt_sv_GW 18 323.536 376c48e46e49582271ec244a9ecdb16013529e237c94441578f54e8cb1274ea3
Au Au_sv_GW 19 306.52 9a46c95c0d5bbd210b6db0aeb6bba5d4df6dd280e216f5622735d20b39ff3052
Hg Hg_sv_GW 20 311.949 ff0256463f746d6c78eab99403678e72c1af7c237e895aba6345f6c8338b722a
Tl Tl_d_GW 15 237.001 1e47e4229f059176790f942d0c963e26f7c541bf2a39db3ee8b86a8a14d57a10
Pb Pb_d_GW 16 237.793 f925969f94a8f95a05649c0876c5d9cecb34fcb7f237598d21df980cd3190033
Bi Bi_d_GW 17 261.89 a600a466aa8750aebafa89d06638a97fa9a166ca5b3aecdc09ef9e4a7f4a8d60
Po Po_d_GW 18 267.666 ff36e8ad0be15eedb050c88004c8a0540de69274e02915f99a94591885048090
At At_d_GW 17 266.303 50be1848dcf701595a3d77b72db7f2f321db93d1ac6072bd53b535b071c53074
Rn Rn_d_GW 18 267.397 85171ed23db120174e95f7d07b63709779e4a7f2c65a673544a85eeb160f4f48

Previous recommendations

The following tables list the recommendations that were valid before October 2026, for each potential set and exchange-correlation functional; use them to reproduce calculations that followed an earlier recommendation. For new calculations, use the current recommendation. If you only have an older set, e.g., potpaw.54, choose the potentials of the current recommendation from it where they exist, e.g., Fe_pv instead of Fe.

potpaw.64, PBE (before October 2026)

Recommended PBE potentials of the potpaw.64 set before October 2026.

Standard potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6
He He 2 478.896 767818bb8a862153b2ebc238b4abd4bed99a882bbb8e6a4800cddfa4f1a760c3
Li Li_sv 3 499.034 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895
Be Be 2 247.543 98a2d1e63100a984719ed1fa4aa623d62d7fd86152f07ada9bb3796889d1bbc8
B B 3 318.614 a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97
C C 4 400.0 253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95
N N 5 400.0 e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7
O O 6 400.0 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf
F F 7 400.0 53c630871ac675939349fc2b976745ee17808dedc90b5bdde026bc81f0faf456
Ne Ne 8 343.606 7551ec1d38f079f813f98269ad695dc650bd9c34a5dedf814d6a76328defc8c0
Na Na_pv 7 259.561 6a2f546d9e11350984debacf3dc457d8cffc0868e817d445faca461816a32b94
Mg Mg 2 200.0 a90315392b5cf46bd986ff2010bfd53a40dec98e36f8d1f6277412e9d0e81a9f
Al Al 3 240.3 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96
Si Si 4 245.345 79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb
P P 5 255.04 df60c54a93efe35c9e85ae94c010c75e9f6960a95d5595d7cdba4096d109af88
S S 6 258.689 0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132
Cl Cl 7 262.472 9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931
Ar Ar 8 266.408 94ccc759e5215f718956dfe5fb43b4f2f2ae700f97accfbf846e1c2491cbae56
K K_sv 9 259.264 bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21a
Ca Ca_sv 10 266.622 a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5
Sc Sc_sv 11 222.66 9aad5a0618293b7e22b0823afd8bf80ef5c5e525eb8618ba91672918e18a06fa
Ti Ti_sv 12 274.61 4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1
V V_sv 13 263.673 5c2e894a17530853db616eb76e59147e643e0698a6c55875a3dffd96a7885e93
Cr Cr_pv 12 265.681 c9a7df34d3cdbacf1090e328ef39c0b420964e11c23f63548d1ac9dd218cdba0
Mn Mn_pv 13 269.864 c79df11ab18a0e3347296df6ded47bb5f18b2e4fbd621d0b5280d2eae24c30a0
Fe Fe 8 267.882 cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28
Co Co 9 267.968 0e690c60710354995174544f52f9f2c30879afabeffe3b3fbd4001cb294e56d4
Ni Ni 10 269.532 0534bc51ca8003dfef23f56753fef9fdd3e22eac8d719fccacb59f3e6b7a69c7
Cu Cu 11 295.446 0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630
Zn Zn 12 276.723 501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23
Ga Ga_d 13 282.691 a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c
Ge Ge_d 14 310.294 944b26c40d2d7c4f4eb1ff3a2e8dbfdd7129146276cd341854bfd5c0e57780ed
As As 5 208.702 bc8fb55b00baa90d383a523722e1771deb40ea3f17a5ce25913641995975acad
Se Se 6 211.555 eabb916e6b4c819dc065ce039373bc328651da483898f08fb9e49c498452bf12
Br Br 7 216.285 96a73d2954943bbee26f4990d676cc6c3bf44b8dd2c75cd4b3b825d8403f0103
Kr Kr 8 185.331 6b89d4ab453c74a018c642cd8d7c9a2bec7c33c7e53fbff7492fc5bbd2c9051e
Rb Rb_sv 9 220.112 06c38fe1ec7709d96d3959f5f2c66fec330a93b52b042a8fb2dfe6a3a3fb06c1
Sr Sr_sv 10 229.353 a8389d3481648516ee67182ee030b298d280b37e29cbbf2d8595f040d757c710
Y Y_sv 11 202.626 5e7f7496c6fa99024fec326bcd60dcee8ff7e886f9613d31da35c685a538a036
Zr Zr_sv 12 229.898 25aed69cb10325f9d37c5c68912b61a17387d1f8e4f1d804860ffa10c8a4bf76
Nb Nb_sv 13 293.235 0e8fc07c9fcd1164cf2ade22d0399fd28f85e91cd773dfa6cf24839a48c95e24
Mo Mo_sv 14 242.676 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa
Tc Tc_pv 13 263.523 55d1e894bb6e22d412434369d62e29007ee0956d7c4b4ca346dcdb73d72337c9
Ru Ru_pv 14 240.049 539bee49bb4e63d8933d8244c4f66bec34c4e5cbe2759ec5d366ad1017752494
Rh Rh_pv 15 247.408 25b11608b0d10a93adcc8487bc062d7eb8aeda443ca523c31dcc1b5e75119ef1
Pd Pd 10 250.925 dd6f6f02930356371984e2b707ff5e456046761dc76b07c1eba30abd15eb3c39
Ag Ag 11 249.844 6550cfa3543261e132c169e1b98a529204624d72be14e2da2e0242bcb74a174d
Cd Cd 12 274.336 8b7ca71966beae5276c8bb910adb3ecc013a3354c27473914c94cd54c83be4f7
In In_d 13 239.211 bef4eefb233e1f458c7ef2e09e39e7114bb5a6a38c7ac356915527764429c513
Sn Sn_d 14 241.083 385b269c1887fa92a2bd1b595c4ea1490c7eb92f9f3d87257729a4a813cde741
Sb Sb 5 172.069 8a1325a3afd8ca988779475cff04188eb880a428d1acb53275fe456fa3b784fc
Te Te 6 174.982 e13b0861f25acb1fe6cdc17458a3647985498b67a429eb77ddc1eac05a1775b1
I I 7 175.647 e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799
Xe Xe 8 153.118 0fedc89779a923d47e9d6aa157eb38643e5b5fcb9bd25be590e674fc5558856f
Cs Cs_sv 9 220.318 0e16bce67778f8d3e6a1e8d49098acae95c0f8d441dd09aee70633bcf454619d
Ba Ba_sv 10 187.181 db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b
La La 11 219.292 b7aad99517e50aeb53363b20a29bb0dfa896544080812fb23322f071df953199
Ce Ce 12 273.042 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7
Pr Pr_3 11 181.719 1f34829ef8198f227f69744ad20432c4333a2c57e1e3a92085a7942d0c5410b2
Nd Nd_3 11 182.619 90782177844a5d17e05a83442c3981b109958f4399d5595472847236a982ac31
Pm Pm_3 11 176.959 a7c628ef8fc61a07ee1244fbfdc1de98b09414ca023e27e867dc525d2a1c6e0d
Sm Sm_3 11 177.087 91a28f2e47d9248b0b426598ba2f0c47b5a650c4de6b6d4d265fd2ea27a92672
Eu Eu_2 8 99.328 3bd5a981d5e537de8c819d4dd1173b1c00db984b208d01fd5c9bf860bd534d8b
Gd Gd_3 9 154.332 4d33fabb007f9b1608b9a374deb97e649d50589f33c0a3b7c50fceff3d5a131a
Tb Tb_3 9 155.613 005c1c8a9cc23db6bda9eb587441580de7868610a9c07496b552934c61722838
Dy Dy_3 9 155.713 d1221e5cb31116b1c3a1ed9166184784c35b5d689d241db1502ab87fd3612669
Ho Ho_3 9 154.137 167de0d5ddb2b359bdea3409da8d736f8111514851114f0e95eefb5adda034cb
Er Er_3 9 155.037 13ccedc37aac4ee531880ba6a6cef52f3f4eebb465d5e17e8d6864742c4f7e0d
Tm Tm_3 9 149.221 0c8a8bd35a525f2c5a5f5c8e20e9294154d98ebabfbaa9e661ee0d0d7e3efd67
Yb Yb_2 8 112.578 447ea688f1b29a5c5d62bbadb2b3e4a6902763696c282b59e85a911f7e119eeb
Lu Lu_3 9 154.992 fe1f8b446106b829a34406137eadf9babd792fb03d1986447d054dbaf8059d6c
Hf Hf_pv 10 220.334 326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de
Ta Ta_pv 11 223.667 00d0a14a36c127416459414afb8617d9754996fffa60a2465888e660b20a452f
W W_sv 14 223.057 931c2d770f65867ef30f3db3421922900fc0890ebac5c3e12f63b6a2064023d7
Re Re 7 226.216 5e0f28cc669c8bdc0a8ec689f938f85d41da0ed5141ea645f794cc141a8e8909
Os Os 8 228.022 cc4a7099389617cb702da1e59e64c00a2b5949ab1219928e71a6900a9f54845b
Ir Ir 9 210.864 7c6af8d4d487b237782eb51e6f62977b27a1da78c3c96acd1cebefd6c308f120
Pt Pt 10 230.283 3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8
Au Au 11 229.943 d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88
Hg Hg 12 233.204 b58054e5facb8a6c456f8fea289fc655b681c0fa06131ba074282c377c596e89
Tl Tl_d 13 237.053 114f54bd8cac727af4c1a2dcc375cc6f82ae0f808e1efd36f54552a740d0afeb
Pb Pb_d 14 237.835 fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abd
Bi Bi_d 15 242.839 572e7eac3f9482ff025db24f2820381a7a3856069fa85913dc654793f618f69a
Po Po_d 16 264.565 589bb7cf7db41d81724fa452df1c3d870736441cf2fe2863a84270f4db2d0320
At At 7 161.43 324a31b576a03b2f68d883a08822bc631d1aee72d359804fa17db26f45fb52bb
Rn Rn 8 151.497 1082a7f1e478858715023a6a817d2c8d5512517dec9bddb12f27eca6306ec2cc
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8
GW potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_GW 6 414.635 2b614cd3340df54c910a3c8abd871d766b0eea99eca8b86b7ece01b5a9a5d010
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346
Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8d
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593a
Ti Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bb
V V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775
Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48
Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9c
Fe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97f
Co Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8
Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903
Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25
Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0
Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580
Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73e
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7
Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14
Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6
Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6
Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311b
Ru Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1
Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38
Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589
Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483
Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5
In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97
Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fff
Sb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653b
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8
Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8c
La La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40f
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Au Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bd
Hg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607b
Tl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508
Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2
Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905a
Po Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68
At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bc
Rn Rn_d_GW 18 267.347 60ef68f13dba39830c37f14af3f7d4844f9858dbe224c2fe10acdf92c5f9df8e
Reference potentials (PBE, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_h_GW 6 765.519 5aab061cd1e6d8be57f97298e2e1a633e505f31c8afd86fc1a9bfaa822841ed3
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346
Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8d
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593a
Ti Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bb
V V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775
Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48
Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9c
Fe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97f
Co Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8
Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903
Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25
Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0
Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580
Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73e
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7
Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14
Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6
Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6
Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311b
Ru Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1
Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38
Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589
Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483
Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5
In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97
Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fff
Sb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653b
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8
Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8c
La La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Pr Pr_h 13 400.742 0607a17d0060e989022cd48f8f145dff5f704ed14e44fe020789997c290d1ea3
Nd Nd_h 14 402.016 7bd4bb7cee51b5dc2e0f9cbae2e86e657034401e01318a3a9244a0deed38a434
Pm Pm_h 15 404.406 e20fde408f4bc5ec1ab6d6cec4ca07cb81fc0f789787f0fe8d07d98759b2aec6
Sm Sm_h 16 405.382 2f62dec1b7198d20317f663b75f15c0d34872d9e465e7140f969bed2fb3252a3
Eu Eu_h 17 403.212 b07899602a26a9b30178c5d312daf00857e7828f9a7d442bafa6fbd0893b0ed1
Gd Gd_h 18 407.403 0b76032a2ccd89b9baf1a09162513ab73d8191036e2f8400bfe2eb7464aca697
Tb Tb_h 19 405.043 1b65b31de2c27578bdfaaa2be6c07419aa8a7e4c6a2be444d54e32093864b0c5
Dy Dy_h 20 405.886 22476d747c0ad3010bbc2b9b82ce7b879d05e04135e746a70820417bee947c38
Ho Ho_h 21 415.91 f964032ac636ca1bab774bb902286f5c66af571df067f67ca2e3f0edddbd1c51
Er Er_h 22 429.583 2b80424db8faabd5254b489548b03ac32ffe345d20d95add1e30ba732b45f18a
Tm Tm_h 23 419.812 14c2249a7b2afb252acd0daad4b9c552cb4fdb549ec5080ecaac209e82a28e2c
Yb Yb_h 24 409.285 cfae7690412fd84d754fbf73d8a1e0d0ef26063421fabf4cb7e6c45490da7400
Lu Lu 25 255.695 c45c2fa72e7db9256be57686b654530d3678b50f287b2e6fee7cb1c36c022450
Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40f
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Au Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bd
Hg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607b
Tl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508
Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2
Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905a
Po Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68
At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bc
Rn Rn_d_GW 18 267.347 60ef68f13dba39830c37f14af3f7d4844f9858dbe224c2fe10acdf92c5f9df8e
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8

potpaw.64, LDA (before October 2026)

Recommended LDA potentials of the potpaw.64 set before October 2026.

Standard potentials (LDA, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 fe08b15f92e4e0f082f463fc9a366db2dd9125eae9a648c9dd12df881ccdd9fb
He He 2 477.779 1ba379feca4e37a970d280d073c45184c99f97b27f254490d4a747885d0c3069
Li Li_sv 3 498.387 07c0e77f15595dc52e92e8a54bcf953afaf901d81681c31b71e764b6ecc8f522
Be Be 2 247.951 d35fd7b4eef6ee25ea55f62e470b987c973d803b3ca39c20027e3f78d456fdc9
B B 3 318.762 d753b0bcfc346fe540a458d04caea941bc9d377bbaf984a150a78c1f622160d1
C C 4 400.0 b0e61c6ede0e53effc3f8df39ab54975f3db0b941f0c09ace47f9c684bd8cf56
N N 5 400.0 7bf40bbda63f0be3f14e425af7511c780bfe001041690b5f382ce2b709f33d91
O O 6 400.0 fb56c0ff35fa0205295a7064175e8d4dc8b8fd86664824e51d4c6af4372219f2
F F 7 400.0 1399f15b3b9b3cb942ac812fdaea40d838cf4942d0706fb6d542ef33babbc8ef
Ne Ne 8 343.403 9b6b2b47c5125ed68af0e4525fdadbbe136fd3374f580941a7b9b91f03136291
Na Na_pv 7 259.494 730e1fd8c132101ffef54bdd547fc559184457e9597e46080e44e21657b9cba6
Mg Mg 2 200.0 1ebcb5de64edb9e7357c075105d64f64fed0fa34c7097a40eae1510a6f452b87
Al Al 3 240.957 204782f132437e498b65ccb8cc2ac570a342233f13b05c1d9d871a0b2f502267
Si Si 4 245.704 3e022d3c70a48152fc624cfe070360aa022c0c940183f11262959df1810318e8
P P 5 255.155 6913622be62552798fbae2e06042761287d65f67a787faaae033c5cfd1382110
S S 6 258.602 3eae993aa60828246739b975df9e3d7e6d4eab8d53de4a1788592c889a66cc62
Cl Cl 7 262.25 46ab2dbccb5a53784f835e5c1581115bbcab9a39022f6d8b53f5fabd8e92d7aa
Ar Ar 8 266.101 857863ce2c1ffac060803d8baf16b47f91e20b612de5f322cd86d5ba517795e5
K K_sv 9 259.279 2a4ab7db22daab4adedd42d027ccee5071ffadf5637ad33235d4e4aa22d4d307
Ca Ca_sv 10 266.727 6747e12611cda12233bdb7e32542ffd3ef163d16b7591578e72727b7ecb3fda2
Sc Sc_sv 11 222.7 148226b05fcd09cf192a85abd67a87e5548cf66ce75bdef96c05514510d7382e
Ti Ti_sv 12 274.719 078bba2ba76fa12a112e91ee4366291a6d5e3996f0e1133d3572cac314e14472
V V_sv 13 263.722 0e30fe354dfe2affa532a67cc3e64810ee6cbddf01da81d0d3c7b841d067458a
Cr Cr_pv 12 265.753 351566f26c6a40abee2d93de67e9d8ce0d9d3b0596cfef9b8873103478945c95
Mn Mn_pv 13 269.944 8b6a931b0102d009e46ad6014d3edc67fe4d7288b265afbd782401681d8460ab
Fe Fe 8 267.969 0cb5084c7ca49517e75be75fd12706b479bc4a3b11c94d4eedc8767939f6bc5f
Co Co 9 268.056 6a6b294260345fcc15fe07d8b6b39fbe7c555daff52bba6505bb6909ee52bbaf
Ni Ni 10 269.618 658ecc5e996a88a4be4e5b9d4cc27ee5323fe2452bf61c59d565d66b70f781f3
Cu Cu 11 295.521 329b81fe587d6d5b7860c324db89a856f458d99d5756469cdd70b4d94806f73a
Zn Zn 12 276.847 904d6253eb35ba07627db4b83de856d0d90ce347ed3e57949557c6b9349d21f6
Ga Ga_d 13 282.829 f701218b5eca31d2a00157e29b9473cf3b810ce591734420b86b86ac70f88535
Ge Ge_d 14 310.448 e1507d8564a877755e5df8d7e9cb09cd35326a5b832ca8e473686bf9fa42bfc4
As As 5 208.87 08e68a350ddd2cf910719665deb99220da083362368dcdacb25876096181b8a3
Se Se 6 211.602 91d88f10ba9eaa4e79ebe29846b3aaaa0fd62ef27abb2d9480fce1d8322579f3
Br Br 7 216.224 5460018d5c7cffd50f39b504d8c5934e5fa4e8909c69443b10f19cce977f72ce
Kr Kr 8 185.392 b8cbb0cc128256c3bf5594388745977ab7069e66c088f755817853669cc955e5
Rb Rb_sv 9 220.215 1c270c1636998d57dad5936fafc472495359bf4260034f754859f8650c476074
Sr Sr_sv 10 226.327 761758e44a3ff689a1801eb7a5e563f56b8acc9e065033dcfdae0f90443429c5
Y Y_sv 11 202.554 970086dfbd23bc3b158b2fdf25017c1c6ae58eb897376f65d6da6efe5407f11b
Zr Zr_sv 12 230.037 6a96a6fc089ae0429787a0e45b9425f8c036fb5cb2e18739cedccf43f1ab1ba0
Nb Nb_sv 13 293.304 f33d197c6db43e760edda48f2d075871041b014a4665c5428402e34bb2fa2636
Mo Mo_sv 14 236.514 438dae75f0420d5f0f34964189fc2e1bd1017a6b5b2f167089e352b64f387631
Tc Tc_pv 13 263.345 2677aef8bd1331e76699bd5a54ba8ae205ab949d7264cc9f16a4b6a5026f02bc
Ru Ru_pv 14 239.907 34b04b9447b62f584f4c912ff1047045e41bc5fee092ebeed9a03a52ce521032
Rh Rh_pv 15 247.321 f24823c2790368bd1b1af56add0babd5ba8f193bcc28a339325530ab07f81608
Pd Pd 10 250.832 e69b1399412a423d95461b1deb4a94f74f36f777dd613cd2d2ff45bfa9dc90e8
Ag Ag 11 249.752 a5f21401a2ad8e2a05b070147eb031da2be8d9f4ed1d8b785669567d40deca1a
Cd Cd 12 274.265 cadca357bf1484c256d0692401e89e4e6262731f05968f9dc8062b2060c1588a
In In_d 13 239.196 c762f4f10a4e6942eec62cba08c70632349c7565869ef8241001f54797d8d8fa
Sn Sn_d 14 241.107 b34a3092aa1171af16f41ad356501195da5613c879ed496a85c66d959862c7ac
Sb Sb 5 172.301 761c84139c618518e4b02546fdf7c3fdec2d0d5b6ee3ebd7bdfa7acb22e01eff
Te Te 6 175.144 d0b067e7b10f5216ee30881013c3a1190514859271dee1d238cacf1221144420
I I 7 175.712 0b04c3e3564680e98c853dad7960455ab10d7d66ae8f68786bcad558425a7785
Xe Xe 8 153.021 13de6ea88f46374cd76a7bf22f4ff596cd9d1805b11b5d22e924339abdaddf51
Cs Cs_sv 9 220.727 5734922cfd9c1ac0afd64d96d655dafa08aa57667ae07cf6f84dbca5f88b8186
Ba Ba_sv 10 186.981 0825d905db0764642f789850344c39942013cad7c320c45208ef7867b39d50f4
La La 11 219.044 9806495f365ef32fdc6ede18accb4f1482b8e5d9319632f4fe368fff1bdaae99
Ce Ce 12 273.088 a3a4a62e25e2d0537a2057c66585d93d58d346bdceba3fd412b26292f360e4e3
Hf Hf_pv 10 220.431 1ad9ff8038f46b3e7d88993d65ff01db8a51ca3faa4768b044de716ebf5884d7
Ta Ta_pv 11 223.759 4c0c519dbc11e110ef8c082819eb74f2d2aab4945cd3e2e78518fcb10204c78c
W W_sv 14 223.126 aaf12730846099cebcfcfa03eec789b627c5ea6af8aa911ca483fe59b92e286a
Re Re 7 226.25 3896eeea1af76cdc8cf49c5e1976c7b92e49b70472ad3b73612eb3b7f1edc845
Os Os 8 228.023 b494bb44bd2cd34a7330ed9b5acae6d106cae8c83e6372f77d21fbbd2f1477e2
Ir Ir 9 210.837 4b2b281fa89ca2b37d31a00219a29fcaac37ea0394cec406df4f09c3f9ac6093
Pt Pt 10 230.228 f660b2bc28a3cffa4a7cea9ac0d2059bbcf8b4c3dbf9ca1dbf7b458c6334f3db
Au Au 11 229.869 59a2ee4c3429c6ae4e2c5a87e164947fc5f9eb7776cd4ad66f5f1fadca66713b
Hg Hg 12 233.142 e81e812c217ca6780b7ac1d9f541a7456a6ca631059821421264528dc4215feb
Tl Tl_d 13 237.001 2c15f273f01a5566439f5d9c3462c77746bd82353fc74d681cbf86083a033267
Pb Pb_d 14 237.817 30f072517007a8e718c31e33e30b2696731d4606a060a6a0b8f060d29aebbf60
Bi Bi_d 15 242.856 49be41397cddf2842b8af0b9f64ce16070feb91b68b752f8c478188ad100a2bf
Po Po_d 16 264.606 8662dee9cec83b7b55fe57bf3c3e0442ee4a2b26cff5b186e6296cc8a7014f2c
At At 7 161.481 620206a5d39c26d235f6988e0470873e75d9255eea5aadd15fec473042a2d3f2
Rn Rn 8 151.461 caba3bbca08e3d56f1675beb32d5f4ab71e76b98f4793e6912b0b316b6bd53e9
Fr Fr_sv 9 214.489 737e79d9fec75263287bed27992954efaf84704098990114433ddcbe641602e2
Ra Ra_sv 10 237.216 51b0bcf22fd0811b18844bc6c32d1e81b4da9a35f323a957cefa78d22685abbc
Ac Ac 11 170.048 a618c8116fcca91474383d675d5e9f434c755e38d84e29245665be45d0883cd8
Th Th 12 247.389 5c582e0b6d61f3ba81cb8d99e47d054e32e077459afbfc9e9f41de05a6d0e338
Pa Pa 13 252.31 ca9215ae562ae10a3b764822bbdaa45c03733299ddfd0a7e93dbaf6d5186b44d
U U 14 252.603 1ffa3795b25dc138c504c0a0dd3da65d0333f0412d4113cbb79babbc618558b2
Np Np 15 254.349 3142991a8cf72d58bffb6c39c1ad6049daf8d4c68a7e2c2ae394c7516d2a63e6
Pu Pu 16 254.436 813060bf26990563ba4ef4a509f1d9af7d16e684bc32292054ce044770008c60
Am Am 17 255.953 d2de3a82b6dd04e9b132d023fba439f1299bd246a3cf51b164797e6d901f7690
Cm Cm 18 258.027 a1229c2abcf73cc9ed48638f40ae73c812765cbbfae9a187a1d8a32f708dbd42
GW potentials (LDA, potpaw.64)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 b3d4d73156c8b22d5052249f89d1daec8af8f78f60e9d8688e01433199b73f75
He He_GW 2 404.806 3a13cc74f802157ac38b504c6cd169c9f311b17fe3150421f52e71164e48eeb6
Li Li_sv_GW 3 433.253 f343f65609269e0f98d27cbb1dc7a71cea33536d9b9f1b24345615d4221c78f4
Be Be_sv_GW 4 536.216 bd2746996f952bcee4f96b77f5064777f60b7ca6a2976ddb9b5fb0b715ea12a1
B B_GW 3 318.762 7041219218ccc30ad0887036d1bc3c628b095a8818d43acde40e1d339cb92279
C C_GW 4 413.992 d6f464fc0d7984d095ea563704d67698ff17f41adfff912eff69c099ca3c0fe1
N N_GW 5 420.681 115500b71baa3fb3a7e66ce93aea1eb6b5511edd1a2b4c9051fbdb9fca8cdb11
O O_GW 6 414.315 37f545d03ed615a8d0cab4d9479a2be0fa6d9367c885e02c734a5a485f59261a
F F_GW 7 487.335 6c96997d29caa171086b7e5d9ce597d6e56c0c0feeb952046141da7cc2b3aff7
Ne Ne_GW 8 431.952 d6ceeef49b3896310ba0d0338ce852fd8c4ee8667ce2a430edfc2f96bb11403b
Na Na_sv_GW 9 372.86 41e191f830e3206d0388f9d764b6a4ca72ebfe0e0bb669e6aef957442cf0073a
Mg Mg_sv_GW 10 430.099 4ad139f3ac5eeb41888c9e45f86b24c0917ce8c6bb165679f1e12cd3557dd297
Al Al_GW 3 240.957 0124cd81653165781360a1885d2fa3e5d662463e254d6d88033208f2c9a90976
Si Si_GW 4 245.704 6903f60e12cc21d660c60eb366fdf3ceaf12416351ee8b8cd866831e78954db0
P P_GW 5 255.155 93eed4f6bcc373fa32f7ad18e8cea7537e16c3fa4a1d2aaea0b5b5b428ec98f5
S S_GW 6 258.602 8cb95fb3ed9f757a217426ac941fdebba30547e1c9307c26e3c78548b0e7f640
Cl Cl_GW 7 262.25 2fad3e6f1b119dd62d00f1ccab2c4d8668c90a9988d4d7c085bf90670865eaf5
Ar Ar_GW 8 290.518 554ddf0f2a50400142fbb7398989135d8f5364699d163edbcc3e84e0a7f1ae0e
K K_sv_GW 9 248.606 ceec3e0577531174d42b8ac9b5b1d6964f0345e247461e839e488bc3c152a496
Ca Ca_sv_GW 10 281.209 45dff05ecf7caba9e313caaf12d6d102720fbcf3e639e761241e35bb7066e8c0
Sc Sc_sv_GW 11 378.598 0aed5ce9c6282f0d469105d373e882584157d0fa1e4404111a20246fd4a15837
Ti Ti_sv_GW 12 383.48 0766aa34262872c0afa437187792155641f9e32b62cf622a81d742af850f5ebf
V V_sv_GW 13 382.093 7e3304a9dc9234107dffd1d76bcd63aee36b59357b23bde82100aa531faa8968
Cr Cr_sv_GW 14 384.753 a54edca89916624175703856dc2bdcc8072427fca03c561d051e3d327bef0437
Mn Mn_sv_GW 15 384.488 253a006ccf66bc32525c361e4b16a807b75103a156038b23e504ca29f1bb238d
Fe Fe_sv_GW 16 387.727 f8f233e3743d86ebadd6dffe3713ed8366501c60829735a799150aea452b1c18
Co Co_sv_GW 17 387.407 53b52ad4a8cd276c845202060ba6d633377d2d68be38d8f858a119532ed48451
Ni Ni_sv_GW 18 389.485 f4671a28f7e71a76be41d143c81de5fa37387d0d4877114488de9ab6d467b92d
Cu Cu_sv_GW 19 466.991 70491f2d9bbec18eef34f98883c3cd1a134ffe4e5e016f868bfb4f92b746394a
Zn Zn_sv_GW 20 401.745 7e1fc20175b9196afb1bcbac5bae27dd7fdb1ecbb7cc5653b4dc0c95451670f8
Ga Ga_d_GW 13 404.723 3b2419c33dd4617f49151807a2e719a4cc43c9e358a5151ad5d57730ff3d9ae9
Ge Ge_d_GW 14 375.614 f564dbfd4064b7dcb45ebe880533ce0acc0cc2f290d6276a49a2b2e7fdeb3789
As As_GW 5 208.87 88a72ecf0bd141d7f8389a77ea754b554508ec36354e708adb9003d462d8e0b2
Se Se_GW 6 211.602 532673bf5ada0fb733172c6178c57746858618f4d6c308bf9d99c088d6866106
Br Br_GW 7 216.224 95501a4066426392c03c07069c66668ed387124c62e9fcc86935cfffb144e57e
Kr Kr_GW 8 252.563 da9f132224bd034d108ca8c882dc7b91646ac04d0be7dc427b8bcfc1a3fe62d3
Rb Rb_sv_GW 9 220.92 6c20fb5938c543c52f95325a8b713dee1e17593dfc7206f3d6cb59f863f50cb9
Sr Sr_sv_GW 10 224.532 fd1dbffbfafa82619bf3d15db453358c80250961cd2ffaa77964c3713713d8ca
Y Y_sv_GW 11 339.94 7eec50e592e616a043038aa49eb20c3dddb5672b7f2ef3453df19559d51a5c73
Zr Zr_sv_GW 12 346.437 c747f44c64bffd550bf7d011903a8d9e5409ea3c1443029d9a897471ca6b0934
Nb Nb_sv_GW 13 353.857 a05a3fd9904c86e9b1cab087db16ed04bfbaa8e17b4fb7d7ce20e65df05374d2
Mo Mo_sv_GW 14 344.65 672ab3d929d316a98b57aceb0c43968a36f672390173196f6514fd193b99eb20
Tc Tc_sv_GW 15 350.798 495daee2136fe9448d8a816ef58877d44ac3b209af0419b0cfa53cfa19ddfbb1
Ru Ru_sv_GW 16 347.881 dc07704f7c2b891faf173fb85e5a6982dc22b7c3fef713005e147172a95954e7
Rh Rh_sv_GW 17 350.989 ae7f69c25aece6d2641841eb8f283831db076f56e235c95ef3f0728039c40bee
Pd Pd_sv_GW 18 355.88 b1ed4bef946fc1b7c0e46012d30b3f322c980fcb36045cbef04abe15bcf7ccda
Ag Ag_sv_GW 19 354.226 de081c962fbfb145ee4381e29977176b908fcf6f1963bbaba3409236179fe6dd
Cd Cd_sv_GW 20 361.653 58ce27209769f11eeb5e20f26b5ba328170ecf3a6476e383e5b6710c605f60f1
In In_d_GW 13 278.582 85cbcb2a54b6142374457afd67095f36fb1f43b17228c2f46192fecdad5ba665
Sn Sn_d_GW 14 260.086 89fed03610051fd744f8e0992b32c09088feacad194a2484a3a0ed1c8ac0157f
Sb Sb_d_GW 15 263.147 d8a007ab875115ba5a659681e7b305815ca770f410dca5b522759fb6ba523587
Te Te_GW 6 175.144 821f3d35ba8727b0c71f6a254edbc0cb40f2bc01a78b902049e46d2a446b3682
I I_GW 7 175.712 29e4f06718725660926fe3dac51d8e443c01197ce7f59d861148707246f6f785
Xe Xe_GW 8 179.528 1255fb95f0a5ad55c0680172da5c2d0213d0427e9f9f69b79c48a9f0ca4e408f
Cs Cs_sv_GW 9 198.012 19a12dfd400401850cbdcb53c2409634bfeedc0e5e196af1ff9e164d64090913
Ba Ba_sv_GW 10 237.484 8edd777f9f086195716af693774dd18a2d36f88be2a191f481c2768deef13226
La La_GW 11 313.728 512ebed146f06d3dc9395a5d8362ef5095992deea30f979c186d298b678361b4
Ce Ce_GW 12 304.649 4f6b07ccbce6589cbb66de9b8a83de35b9a1d0da67b409b69041d55d2c9d85af
Hf Hf_sv_GW 12 308.829 04f66584e835ce0ad0965504a4212883d4af09f872aa37b4a53d4f942c51aab3
Ta Ta_sv_GW 13 285.798 892507b1539329afc201d07b85d67955f87935c4721930b4bf61073b0674d275
W W_sv_GW 14 316.943 ef4ca6d172d042ba3d4c19b238bb9b0936620b58ec9aa8c4aa210c8cfa5404b0
Re Re_sv_GW 15 316.85 2ba7e9233a5cee6fa466c3c581a35a08db076a3daaf6c5cbbbb8e678a9bb7202
Os Os_sv_GW 16 319.628 7872b1ad1d94e72bb226b22729dee993b0db587d625e8386db3b94a8eb365433
Ir Ir_sv_GW 17 319.708 86c352c086f0366bf074b69d92c3e7ef04e9117905dd4cfd3d4e797a88e44f6e
Pt Pt_sv_GW 18 323.536 376c48e46e49582271ec244a9ecdb16013529e237c94441578f54e8cb1274ea3
Au Au_sv_GW 19 306.52 9a46c95c0d5bbd210b6db0aeb6bba5d4df6dd280e216f5622735d20b39ff3052
Hg Hg_sv_GW 20 311.949 ff0256463f746d6c78eab99403678e72c1af7c237e895aba6345f6c8338b722a
Tl Tl_d_GW 15 237.001 1e47e4229f059176790f942d0c963e26f7c541bf2a39db3ee8b86a8a14d57a10
Pb Pb_d_GW 16 237.793 f925969f94a8f95a05649c0876c5d9cecb34fcb7f237598d21df980cd3190033
Bi Bi_d_GW 17 261.89 a600a466aa8750aebafa89d06638a97fa9a166ca5b3aecdc09ef9e4a7f4a8d60
Po Po_d_GW 18 267.666 ff36e8ad0be15eedb050c88004c8a0540de69274e02915f99a94591885048090
At At_d_GW 17 266.303 50be1848dcf701595a3d77b72db7f2f321db93d1ac6072bd53b535b071c53074
Rn Rn_d_GW 18 267.397 85171ed23db120174e95f7d07b63709779e4a7f2c65a673544a85eeb160f4f48

potpaw.54, PBE

Recommended PBE potentials of the potpaw.54 set. The checksums refer to the files of the potpaw.54 set as currently distributed on the VASP Portal. For some potentials, the files of the original release, which have no SHA256 line, differ, e.g., in the TITEL line, so their checksums can differ.

Standard potentials (PBE, potpaw.54)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6
He He 2 478.896 767818bb8a862153b2ebc238b4abd4bed99a882bbb8e6a4800cddfa4f1a760c3
Li Li_sv 3 499.034 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895
Be Be 2 247.543 98a2d1e63100a984719ed1fa4aa623d62d7fd86152f07ada9bb3796889d1bbc8
B B 3 318.614 a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97
C C 4 400.0 253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95
N N 5 400.0 e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7
O O 6 400.0 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf
F F 7 400.0 53c630871ac675939349fc2b976745ee17808dedc90b5bdde026bc81f0faf456
Ne Ne 8 343.606 7551ec1d38f079f813f98269ad695dc650bd9c34a5dedf814d6a76328defc8c0
Na Na_pv 7 259.561 6a2f546d9e11350984debacf3dc457d8cffc0868e817d445faca461816a32b94
Mg Mg 2 200.0 a90315392b5cf46bd986ff2010bfd53a40dec98e36f8d1f6277412e9d0e81a9f
Al Al 3 240.3 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96
Si Si 4 245.345 79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb
P P 5 255.04 df60c54a93efe35c9e85ae94c010c75e9f6960a95d5595d7cdba4096d109af88
S S 6 258.689 0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132
Cl Cl 7 262.472 9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931
Ar Ar 8 266.408 94ccc759e5215f718956dfe5fb43b4f2f2ae700f97accfbf846e1c2491cbae56
K K_sv 9 259.264 bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21a
Ca Ca_sv 10 266.622 a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5
Sc Sc_sv 11 222.66 9aad5a0618293b7e22b0823afd8bf80ef5c5e525eb8618ba91672918e18a06fa
Ti Ti_sv 12 274.61 4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1
V V_sv 13 263.673 5c2e894a17530853db616eb76e59147e643e0698a6c55875a3dffd96a7885e93
Cr Cr_pv 12 265.681 c9a7df34d3cdbacf1090e328ef39c0b420964e11c23f63548d1ac9dd218cdba0
Mn Mn_pv 13 269.864 c79df11ab18a0e3347296df6ded47bb5f18b2e4fbd621d0b5280d2eae24c30a0
Fe Fe 8 267.882 cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28
Co Co 9 267.968 0e690c60710354995174544f52f9f2c30879afabeffe3b3fbd4001cb294e56d4
Ni Ni 10 269.532 0534bc51ca8003dfef23f56753fef9fdd3e22eac8d719fccacb59f3e6b7a69c7
Cu Cu 11 295.446 0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630
Zn Zn 12 276.723 501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23
Ga Ga_d 13 282.691 a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c
Ge Ge_d 14 310.294 944b26c40d2d7c4f4eb1ff3a2e8dbfdd7129146276cd341854bfd5c0e57780ed
As As 5 208.702 bc8fb55b00baa90d383a523722e1771deb40ea3f17a5ce25913641995975acad
Se Se 6 211.555 eabb916e6b4c819dc065ce039373bc328651da483898f08fb9e49c498452bf12
Br Br 7 216.285 96a73d2954943bbee26f4990d676cc6c3bf44b8dd2c75cd4b3b825d8403f0103
Kr Kr 8 185.331 6b89d4ab453c74a018c642cd8d7c9a2bec7c33c7e53fbff7492fc5bbd2c9051e
Rb Rb_sv 9 220.112 06c38fe1ec7709d96d3959f5f2c66fec330a93b52b042a8fb2dfe6a3a3fb06c1
Sr Sr_sv 10 229.353 a8389d3481648516ee67182ee030b298d280b37e29cbbf2d8595f040d757c710
Y Y_sv 11 202.626 5e7f7496c6fa99024fec326bcd60dcee8ff7e886f9613d31da35c685a538a036
Zr Zr_sv 12 229.898 25aed69cb10325f9d37c5c68912b61a17387d1f8e4f1d804860ffa10c8a4bf76
Nb Nb_sv 13 293.235 0e8fc07c9fcd1164cf2ade22d0399fd28f85e91cd773dfa6cf24839a48c95e24
Mo Mo_sv 14 242.676 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa
Tc Tc_pv 13 263.523 55d1e894bb6e22d412434369d62e29007ee0956d7c4b4ca346dcdb73d72337c9
Ru Ru_pv 14 240.049 539bee49bb4e63d8933d8244c4f66bec34c4e5cbe2759ec5d366ad1017752494
Rh Rh_pv 15 247.408 25b11608b0d10a93adcc8487bc062d7eb8aeda443ca523c31dcc1b5e75119ef1
Pd Pd 10 250.925 dd6f6f02930356371984e2b707ff5e456046761dc76b07c1eba30abd15eb3c39
Ag Ag 11 249.844 6550cfa3543261e132c169e1b98a529204624d72be14e2da2e0242bcb74a174d
Cd Cd 12 274.336 8b7ca71966beae5276c8bb910adb3ecc013a3354c27473914c94cd54c83be4f7
In In_d 13 239.211 bef4eefb233e1f458c7ef2e09e39e7114bb5a6a38c7ac356915527764429c513
Sn Sn_d 14 241.083 385b269c1887fa92a2bd1b595c4ea1490c7eb92f9f3d87257729a4a813cde741
Sb Sb 5 172.069 8a1325a3afd8ca988779475cff04188eb880a428d1acb53275fe456fa3b784fc
Te Te 6 174.982 e13b0861f25acb1fe6cdc17458a3647985498b67a429eb77ddc1eac05a1775b1
I I 7 175.647 e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799
Xe Xe 8 153.118 0fedc89779a923d47e9d6aa157eb38643e5b5fcb9bd25be590e674fc5558856f
Cs Cs_sv 9 220.318 c1463496f0f6037ed62c6012a8013a89ee9ad6ffb38599dcd6c079e7ed31779b
Ba Ba_sv 10 187.181 db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b
La La 11 219.292 b7aad99517e50aeb53363b20a29bb0dfa896544080812fb23322f071df953199
Ce Ce 12 273.042 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7
Pr Pr_3 11 181.719 1f34829ef8198f227f69744ad20432c4333a2c57e1e3a92085a7942d0c5410b2
Nd Nd_3 11 182.619 90782177844a5d17e05a83442c3981b109958f4399d5595472847236a982ac31
Pm Pm_3 11 176.959 a7c628ef8fc61a07ee1244fbfdc1de98b09414ca023e27e867dc525d2a1c6e0d
Sm Sm_3 11 177.087 91a28f2e47d9248b0b426598ba2f0c47b5a650c4de6b6d4d265fd2ea27a92672
Eu Eu_2 8 99.328 3bd5a981d5e537de8c819d4dd1173b1c00db984b208d01fd5c9bf860bd534d8b
Gd Gd_3 9 154.332 4d33fabb007f9b1608b9a374deb97e649d50589f33c0a3b7c50fceff3d5a131a
Tb Tb_3 9 155.613 005c1c8a9cc23db6bda9eb587441580de7868610a9c07496b552934c61722838
Dy Dy_3 9 155.713 d1221e5cb31116b1c3a1ed9166184784c35b5d689d241db1502ab87fd3612669
Ho Ho_3 9 154.137 167de0d5ddb2b359bdea3409da8d736f8111514851114f0e95eefb5adda034cb
Er Er_3 9 155.037 13ccedc37aac4ee531880ba6a6cef52f3f4eebb465d5e17e8d6864742c4f7e0d
Tm Tm_3 9 149.221 0c8a8bd35a525f2c5a5f5c8e20e9294154d98ebabfbaa9e661ee0d0d7e3efd67
Yb Yb_2 8 112.578 447ea688f1b29a5c5d62bbadb2b3e4a6902763696c282b59e85a911f7e119eeb
Lu Lu_3 9 154.992 fe1f8b446106b829a34406137eadf9babd792fb03d1986447d054dbaf8059d6c
Hf Hf_pv 10 220.334 326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de
Ta Ta_pv 11 223.667 00d0a14a36c127416459414afb8617d9754996fffa60a2465888e660b20a452f
W W_sv 14 223.057 931c2d770f65867ef30f3db3421922900fc0890ebac5c3e12f63b6a2064023d7
Re Re 7 226.216 5e0f28cc669c8bdc0a8ec689f938f85d41da0ed5141ea645f794cc141a8e8909
Os Os 8 228.022 cc4a7099389617cb702da1e59e64c00a2b5949ab1219928e71a6900a9f54845b
Ir Ir 9 210.864 7c6af8d4d487b237782eb51e6f62977b27a1da78c3c96acd1cebefd6c308f120
Pt Pt 10 230.283 3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8
Au Au 11 229.943 d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88
Hg Hg 12 233.204 b58054e5facb8a6c456f8fea289fc655b681c0fa06131ba074282c377c596e89
Tl Tl_d 13 237.053 114f54bd8cac727af4c1a2dcc375cc6f82ae0f808e1efd36f54552a740d0afeb
Pb Pb_d 14 237.835 fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abd
Bi Bi_d 15 242.839 572e7eac3f9482ff025db24f2820381a7a3856069fa85913dc654793f618f69a
Po Po_d 16 264.565 589bb7cf7db41d81724fa452df1c3d870736441cf2fe2863a84270f4db2d0320
At At 7 161.43 324a31b576a03b2f68d883a08822bc631d1aee72d359804fa17db26f45fb52bb
Rn Rn 8 152.121 5ccfec6947ee4c8deacda907cd2d855ffedcdac560b622027124b9a39054ff0c
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8
GW potentials (PBE, potpaw.54)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 bdc8322aad874e1c92f0c15ce8991aefc957cb1b535dfd43e07b82a1b4624542
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_GW 6 414.635 2b614cd3340df54c910a3c8abd871d766b0eea99eca8b86b7ece01b5a9a5d010
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346
Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8d
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593a
Ti Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bb
V V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775
Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48
Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9c
Fe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97f
Co Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8
Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903
Cu Cu_sv_GW 19 391.688 ae49080330ef120df393c21afc2fedac4992e12fb4d3b5660c3906f997212b7b
Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0
Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580
Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73e
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7
Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14
Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6
Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6
Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311b
Ru Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1
Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38
Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589
Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483
Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5
In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97
Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fff
Sb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653b
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 fd4d22ecaf021acb0608ad8c79e7300df4805591969e116f9f78e295e65f340a
Ba Ba_sv_GW 10 237.515 c8cebc16eb73b0cc08eb85fcf814e18941509be0a101d3b2420f9de8c3edb9d8
La La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Hf Hf_sv_GW 12 282.964 4d34b92dbe6d1100b47126a8ccd323e5343152dd5c15258cf1834482f0758b1c
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Au Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bd
Hg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607b
Tl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508
Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2
Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905a
Po Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68
At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bc
Rn Rn_d_GW 18 268.495 5f4d455c5070c8bf32ebc8ceeef3ef413f2ab1e4c765ae81a063e5554a28bd4b

potpaw.54, LDA

Recommended LDA potentials of the potpaw.54 set. The checksums refer to the files of the potpaw.54 set as currently distributed on the VASP Portal. For some potentials, the files of the original release, which have no SHA256 line, differ, e.g., in the TITEL line, so their checksums can differ.

Standard potentials (LDA, potpaw.54)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 fe08b15f92e4e0f082f463fc9a366db2dd9125eae9a648c9dd12df881ccdd9fb
He He 2 477.779 1ba379feca4e37a970d280d073c45184c99f97b27f254490d4a747885d0c3069
Li Li_sv 3 498.387 07c0e77f15595dc52e92e8a54bcf953afaf901d81681c31b71e764b6ecc8f522
Be Be 2 247.951 d35fd7b4eef6ee25ea55f62e470b987c973d803b3ca39c20027e3f78d456fdc9
B B 3 318.762 d753b0bcfc346fe540a458d04caea941bc9d377bbaf984a150a78c1f622160d1
C C 4 400.0 b0e61c6ede0e53effc3f8df39ab54975f3db0b941f0c09ace47f9c684bd8cf56
N N 5 400.0 7bf40bbda63f0be3f14e425af7511c780bfe001041690b5f382ce2b709f33d91
O O 6 400.0 fb56c0ff35fa0205295a7064175e8d4dc8b8fd86664824e51d4c6af4372219f2
F F 7 400.0 1399f15b3b9b3cb942ac812fdaea40d838cf4942d0706fb6d542ef33babbc8ef
Ne Ne 8 343.403 9b6b2b47c5125ed68af0e4525fdadbbe136fd3374f580941a7b9b91f03136291
Na Na_pv 7 259.494 730e1fd8c132101ffef54bdd547fc559184457e9597e46080e44e21657b9cba6
Mg Mg 2 200.0 1ebcb5de64edb9e7357c075105d64f64fed0fa34c7097a40eae1510a6f452b87
Al Al 3 240.957 204782f132437e498b65ccb8cc2ac570a342233f13b05c1d9d871a0b2f502267
Si Si 4 245.704 3e022d3c70a48152fc624cfe070360aa022c0c940183f11262959df1810318e8
P P 5 255.155 6913622be62552798fbae2e06042761287d65f67a787faaae033c5cfd1382110
S S 6 258.602 3eae993aa60828246739b975df9e3d7e6d4eab8d53de4a1788592c889a66cc62
Cl Cl 7 262.25 46ab2dbccb5a53784f835e5c1581115bbcab9a39022f6d8b53f5fabd8e92d7aa
Ar Ar 8 266.101 857863ce2c1ffac060803d8baf16b47f91e20b612de5f322cd86d5ba517795e5
K K_sv 9 259.279 2a4ab7db22daab4adedd42d027ccee5071ffadf5637ad33235d4e4aa22d4d307
Ca Ca_sv 10 266.727 6747e12611cda12233bdb7e32542ffd3ef163d16b7591578e72727b7ecb3fda2
Sc Sc_sv 11 222.7 148226b05fcd09cf192a85abd67a87e5548cf66ce75bdef96c05514510d7382e
Ti Ti_sv 12 274.719 078bba2ba76fa12a112e91ee4366291a6d5e3996f0e1133d3572cac314e14472
V V_sv 13 263.722 0e30fe354dfe2affa532a67cc3e64810ee6cbddf01da81d0d3c7b841d067458a
Cr Cr_pv 12 265.753 351566f26c6a40abee2d93de67e9d8ce0d9d3b0596cfef9b8873103478945c95
Mn Mn_pv 13 269.944 8b6a931b0102d009e46ad6014d3edc67fe4d7288b265afbd782401681d8460ab
Fe Fe 8 267.969 0cb5084c7ca49517e75be75fd12706b479bc4a3b11c94d4eedc8767939f6bc5f
Co Co 9 268.056 6a6b294260345fcc15fe07d8b6b39fbe7c555daff52bba6505bb6909ee52bbaf
Ni Ni 10 269.618 658ecc5e996a88a4be4e5b9d4cc27ee5323fe2452bf61c59d565d66b70f781f3
Cu Cu 11 295.521 329b81fe587d6d5b7860c324db89a856f458d99d5756469cdd70b4d94806f73a
Zn Zn 12 276.847 904d6253eb35ba07627db4b83de856d0d90ce347ed3e57949557c6b9349d21f6
Ga Ga_d 13 282.829 f701218b5eca31d2a00157e29b9473cf3b810ce591734420b86b86ac70f88535
Ge Ge_d 14 310.448 e1507d8564a877755e5df8d7e9cb09cd35326a5b832ca8e473686bf9fa42bfc4
As As 5 208.87 08e68a350ddd2cf910719665deb99220da083362368dcdacb25876096181b8a3
Se Se 6 211.602 91d88f10ba9eaa4e79ebe29846b3aaaa0fd62ef27abb2d9480fce1d8322579f3
Br Br 7 216.224 5460018d5c7cffd50f39b504d8c5934e5fa4e8909c69443b10f19cce977f72ce
Kr Kr 8 185.392 b8cbb0cc128256c3bf5594388745977ab7069e66c088f755817853669cc955e5
Rb Rb_sv 9 220.215 1c270c1636998d57dad5936fafc472495359bf4260034f754859f8650c476074
Sr Sr_sv 10 226.327 761758e44a3ff689a1801eb7a5e563f56b8acc9e065033dcfdae0f90443429c5
Y Y_sv 11 202.554 970086dfbd23bc3b158b2fdf25017c1c6ae58eb897376f65d6da6efe5407f11b
Zr Zr_sv 12 230.037 6a96a6fc089ae0429787a0e45b9425f8c036fb5cb2e18739cedccf43f1ab1ba0
Nb Nb_sv 13 293.304 f33d197c6db43e760edda48f2d075871041b014a4665c5428402e34bb2fa2636
Mo Mo_sv 14 236.514 438dae75f0420d5f0f34964189fc2e1bd1017a6b5b2f167089e352b64f387631
Tc Tc_pv 13 263.345 2677aef8bd1331e76699bd5a54ba8ae205ab949d7264cc9f16a4b6a5026f02bc
Ru Ru_pv 14 239.907 34b04b9447b62f584f4c912ff1047045e41bc5fee092ebeed9a03a52ce521032
Rh Rh_pv 15 247.321 f24823c2790368bd1b1af56add0babd5ba8f193bcc28a339325530ab07f81608
Pd Pd 10 250.832 e69b1399412a423d95461b1deb4a94f74f36f777dd613cd2d2ff45bfa9dc90e8
Ag Ag 11 249.752 a5f21401a2ad8e2a05b070147eb031da2be8d9f4ed1d8b785669567d40deca1a
Cd Cd 12 274.265 cadca357bf1484c256d0692401e89e4e6262731f05968f9dc8062b2060c1588a
In In_d 13 239.196 c762f4f10a4e6942eec62cba08c70632349c7565869ef8241001f54797d8d8fa
Sn Sn_d 14 241.107 b34a3092aa1171af16f41ad356501195da5613c879ed496a85c66d959862c7ac
Sb Sb 5 172.301 761c84139c618518e4b02546fdf7c3fdec2d0d5b6ee3ebd7bdfa7acb22e01eff
Te Te 6 175.144 d0b067e7b10f5216ee30881013c3a1190514859271dee1d238cacf1221144420
I I 7 175.712 0b04c3e3564680e98c853dad7960455ab10d7d66ae8f68786bcad558425a7785
Xe Xe 8 153.021 13de6ea88f46374cd76a7bf22f4ff596cd9d1805b11b5d22e924339abdaddf51
Cs Cs_sv 9 220.727 5734922cfd9c1ac0afd64d96d655dafa08aa57667ae07cf6f84dbca5f88b8186
Ba Ba_sv 10 186.981 0825d905db0764642f789850344c39942013cad7c320c45208ef7867b39d50f4
La La 11 219.044 9806495f365ef32fdc6ede18accb4f1482b8e5d9319632f4fe368fff1bdaae99
Ce Ce 12 273.088 a3a4a62e25e2d0537a2057c66585d93d58d346bdceba3fd412b26292f360e4e3
Hf Hf_pv 10 220.431 1ad9ff8038f46b3e7d88993d65ff01db8a51ca3faa4768b044de716ebf5884d7
Ta Ta_pv 11 223.759 4c0c519dbc11e110ef8c082819eb74f2d2aab4945cd3e2e78518fcb10204c78c
W W_sv 14 223.126 aaf12730846099cebcfcfa03eec789b627c5ea6af8aa911ca483fe59b92e286a
Re Re 7 226.25 3896eeea1af76cdc8cf49c5e1976c7b92e49b70472ad3b73612eb3b7f1edc845
Os Os 8 228.023 b494bb44bd2cd34a7330ed9b5acae6d106cae8c83e6372f77d21fbbd2f1477e2
Ir Ir 9 210.837 4b2b281fa89ca2b37d31a00219a29fcaac37ea0394cec406df4f09c3f9ac6093
Pt Pt 10 230.228 f660b2bc28a3cffa4a7cea9ac0d2059bbcf8b4c3dbf9ca1dbf7b458c6334f3db
Au Au 11 229.869 59a2ee4c3429c6ae4e2c5a87e164947fc5f9eb7776cd4ad66f5f1fadca66713b
Hg Hg 12 233.142 e81e812c217ca6780b7ac1d9f541a7456a6ca631059821421264528dc4215feb
Tl Tl_d 13 237.001 2c15f273f01a5566439f5d9c3462c77746bd82353fc74d681cbf86083a033267
Pb Pb_d 14 237.817 30f072517007a8e718c31e33e30b2696731d4606a060a6a0b8f060d29aebbf60
Bi Bi_d 15 242.856 49be41397cddf2842b8af0b9f64ce16070feb91b68b752f8c478188ad100a2bf
Po Po_d 16 264.606 8662dee9cec83b7b55fe57bf3c3e0442ee4a2b26cff5b186e6296cc8a7014f2c
At At 7 161.481 620206a5d39c26d235f6988e0470873e75d9255eea5aadd15fec473042a2d3f2
Rn Rn 8 152.086 8259fef6becab162b604d7332b01af1e57d9fa0e791e625d99948786a76b832d
Fr Fr_sv 9 214.489 737e79d9fec75263287bed27992954efaf84704098990114433ddcbe641602e2
Ra Ra_sv 10 237.216 51b0bcf22fd0811b18844bc6c32d1e81b4da9a35f323a957cefa78d22685abbc
Ac Ac 11 170.048 a618c8116fcca91474383d675d5e9f434c755e38d84e29245665be45d0883cd8
Th Th 12 247.389 5c582e0b6d61f3ba81cb8d99e47d054e32e077459afbfc9e9f41de05a6d0e338
Pa Pa 13 252.31 ca9215ae562ae10a3b764822bbdaa45c03733299ddfd0a7e93dbaf6d5186b44d
U U 14 252.603 1ffa3795b25dc138c504c0a0dd3da65d0333f0412d4113cbb79babbc618558b2
Np Np 15 254.349 3142991a8cf72d58bffb6c39c1ad6049daf8d4c68a7e2c2ae394c7516d2a63e6
Pu Pu 16 254.436 813060bf26990563ba4ef4a509f1d9af7d16e684bc32292054ce044770008c60
Am Am 17 255.953 d2de3a82b6dd04e9b132d023fba439f1299bd246a3cf51b164797e6d901f7690
Cm Cm 18 258.027 a1229c2abcf73cc9ed48638f40ae73c812765cbbfae9a187a1d8a32f708dbd42
GW potentials (LDA, potpaw.54)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 b3d4d73156c8b22d5052249f89d1daec8af8f78f60e9d8688e01433199b73f75
He He_GW 2 404.806 e85f5596328e6c729405f3ab1f8b80236d06e4b2b37d942c5f8a65cc35844ccc
Li Li_sv_GW 3 433.253 f343f65609269e0f98d27cbb1dc7a71cea33536d9b9f1b24345615d4221c78f4
Be Be_sv_GW 4 536.216 bd2746996f952bcee4f96b77f5064777f60b7ca6a2976ddb9b5fb0b715ea12a1
B B_GW 3 318.762 7041219218ccc30ad0887036d1bc3c628b095a8818d43acde40e1d339cb92279
C C_GW 4 413.992 d6f464fc0d7984d095ea563704d67698ff17f41adfff912eff69c099ca3c0fe1
N N_GW 5 420.681 115500b71baa3fb3a7e66ce93aea1eb6b5511edd1a2b4c9051fbdb9fca8cdb11
O O_GW 6 414.315 37f545d03ed615a8d0cab4d9479a2be0fa6d9367c885e02c734a5a485f59261a
F F_GW 7 487.335 6c96997d29caa171086b7e5d9ce597d6e56c0c0feeb952046141da7cc2b3aff7
Ne Ne_GW 8 431.952 d6ceeef49b3896310ba0d0338ce852fd8c4ee8667ce2a430edfc2f96bb11403b
Na Na_sv_GW 9 372.86 41e191f830e3206d0388f9d764b6a4ca72ebfe0e0bb669e6aef957442cf0073a
Mg Mg_sv_GW 10 430.099 4ad139f3ac5eeb41888c9e45f86b24c0917ce8c6bb165679f1e12cd3557dd297
Al Al_GW 3 240.957 0124cd81653165781360a1885d2fa3e5d662463e254d6d88033208f2c9a90976
Si Si_GW 4 245.704 6903f60e12cc21d660c60eb366fdf3ceaf12416351ee8b8cd866831e78954db0
P P_GW 5 255.155 93eed4f6bcc373fa32f7ad18e8cea7537e16c3fa4a1d2aaea0b5b5b428ec98f5
S S_GW 6 258.602 8cb95fb3ed9f757a217426ac941fdebba30547e1c9307c26e3c78548b0e7f640
Cl Cl_GW 7 262.25 2fad3e6f1b119dd62d00f1ccab2c4d8668c90a9988d4d7c085bf90670865eaf5
Ar Ar_GW 8 290.518 554ddf0f2a50400142fbb7398989135d8f5364699d163edbcc3e84e0a7f1ae0e
K K_sv_GW 9 248.606 ceec3e0577531174d42b8ac9b5b1d6964f0345e247461e839e488bc3c152a496
Ca Ca_sv_GW 10 281.209 45dff05ecf7caba9e313caaf12d6d102720fbcf3e639e761241e35bb7066e8c0
Sc Sc_sv_GW 11 378.598 0aed5ce9c6282f0d469105d373e882584157d0fa1e4404111a20246fd4a15837
Ti Ti_sv_GW 12 383.48 0766aa34262872c0afa437187792155641f9e32b62cf622a81d742af850f5ebf
V V_sv_GW 13 382.093 7e3304a9dc9234107dffd1d76bcd63aee36b59357b23bde82100aa531faa8968
Cr Cr_sv_GW 14 384.753 a54edca89916624175703856dc2bdcc8072427fca03c561d051e3d327bef0437
Mn Mn_sv_GW 15 384.488 253a006ccf66bc32525c361e4b16a807b75103a156038b23e504ca29f1bb238d
Fe Fe_sv_GW 16 387.727 f8f233e3743d86ebadd6dffe3713ed8366501c60829735a799150aea452b1c18
Co Co_sv_GW 17 387.407 53b52ad4a8cd276c845202060ba6d633377d2d68be38d8f858a119532ed48451
Ni Ni_sv_GW 18 389.485 f4671a28f7e71a76be41d143c81de5fa37387d0d4877114488de9ab6d467b92d
Cu Cu_sv_GW 19 391.702 8d13b7f98bab0ab5e2edc10e3a829af45adaffc0f0d095f4c8ee4e17d5c7c6af
Zn Zn_sv_GW 20 401.745 7e1fc20175b9196afb1bcbac5bae27dd7fdb1ecbb7cc5653b4dc0c95451670f8
Ga Ga_d_GW 13 404.723 3b2419c33dd4617f49151807a2e719a4cc43c9e358a5151ad5d57730ff3d9ae9
Ge Ge_d_GW 14 375.614 f564dbfd4064b7dcb45ebe880533ce0acc0cc2f290d6276a49a2b2e7fdeb3789
As As_GW 5 208.87 88a72ecf0bd141d7f8389a77ea754b554508ec36354e708adb9003d462d8e0b2
Se Se_GW 6 211.602 532673bf5ada0fb733172c6178c57746858618f4d6c308bf9d99c088d6866106
Br Br_GW 7 216.224 95501a4066426392c03c07069c66668ed387124c62e9fcc86935cfffb144e57e
Kr Kr_GW 8 252.563 da9f132224bd034d108ca8c882dc7b91646ac04d0be7dc427b8bcfc1a3fe62d3
Rb Rb_sv_GW 9 220.92 6c20fb5938c543c52f95325a8b713dee1e17593dfc7206f3d6cb59f863f50cb9
Sr Sr_sv_GW 10 224.532 fd1dbffbfafa82619bf3d15db453358c80250961cd2ffaa77964c3713713d8ca
Y Y_sv_GW 11 339.94 7eec50e592e616a043038aa49eb20c3dddb5672b7f2ef3453df19559d51a5c73
Zr Zr_sv_GW 12 346.437 c747f44c64bffd550bf7d011903a8d9e5409ea3c1443029d9a897471ca6b0934
Nb Nb_sv_GW 13 353.857 a05a3fd9904c86e9b1cab087db16ed04bfbaa8e17b4fb7d7ce20e65df05374d2
Mo Mo_sv_GW 14 344.65 672ab3d929d316a98b57aceb0c43968a36f672390173196f6514fd193b99eb20
Tc Tc_sv_GW 15 350.798 495daee2136fe9448d8a816ef58877d44ac3b209af0419b0cfa53cfa19ddfbb1
Ru Ru_sv_GW 16 347.881 dc07704f7c2b891faf173fb85e5a6982dc22b7c3fef713005e147172a95954e7
Rh Rh_sv_GW 17 350.989 ae7f69c25aece6d2641841eb8f283831db076f56e235c95ef3f0728039c40bee
Pd Pd_sv_GW 18 355.88 b1ed4bef946fc1b7c0e46012d30b3f322c980fcb36045cbef04abe15bcf7ccda
Ag Ag_sv_GW 19 354.226 de081c962fbfb145ee4381e29977176b908fcf6f1963bbaba3409236179fe6dd
Cd Cd_sv_GW 20 361.653 58ce27209769f11eeb5e20f26b5ba328170ecf3a6476e383e5b6710c605f60f1
In In_d_GW 13 278.582 85cbcb2a54b6142374457afd67095f36fb1f43b17228c2f46192fecdad5ba665
Sn Sn_d_GW 14 260.086 89fed03610051fd744f8e0992b32c09088feacad194a2484a3a0ed1c8ac0157f
Sb Sb_d_GW 15 263.147 d8a007ab875115ba5a659681e7b305815ca770f410dca5b522759fb6ba523587
Te Te_GW 6 175.144 821f3d35ba8727b0c71f6a254edbc0cb40f2bc01a78b902049e46d2a446b3682
I I_GW 7 175.712 29e4f06718725660926fe3dac51d8e443c01197ce7f59d861148707246f6f785
Xe Xe_GW 8 179.528 1255fb95f0a5ad55c0680172da5c2d0213d0427e9f9f69b79c48a9f0ca4e408f
Cs Cs_sv_GW 9 198.012 19a12dfd400401850cbdcb53c2409634bfeedc0e5e196af1ff9e164d64090913
Ba Ba_sv_GW 10 237.484 8edd777f9f086195716af693774dd18a2d36f88be2a191f481c2768deef13226
La La_GW 11 313.728 512ebed146f06d3dc9395a5d8362ef5095992deea30f979c186d298b678361b4
Ce Ce_GW 12 304.649 4f6b07ccbce6589cbb66de9b8a83de35b9a1d0da67b409b69041d55d2c9d85af
Hf Hf_sv_GW 12 282.716 3422953802013fd8800ca432d0e600d183fe827f8b139f64351028e0f6c4b72d
Ta Ta_sv_GW 13 285.798 892507b1539329afc201d07b85d67955f87935c4721930b4bf61073b0674d275
W W_sv_GW 14 316.943 ef4ca6d172d042ba3d4c19b238bb9b0936620b58ec9aa8c4aa210c8cfa5404b0
Re Re_sv_GW 15 316.85 2ba7e9233a5cee6fa466c3c581a35a08db076a3daaf6c5cbbbb8e678a9bb7202
Os Os_sv_GW 16 319.628 7872b1ad1d94e72bb226b22729dee993b0db587d625e8386db3b94a8eb365433
Ir Ir_sv_GW 17 319.708 86c352c086f0366bf074b69d92c3e7ef04e9117905dd4cfd3d4e797a88e44f6e
Pt Pt_sv_GW 18 323.536 376c48e46e49582271ec244a9ecdb16013529e237c94441578f54e8cb1274ea3
Au Au_sv_GW 19 306.52 9a46c95c0d5bbd210b6db0aeb6bba5d4df6dd280e216f5622735d20b39ff3052
Hg Hg_sv_GW 20 311.949 ff0256463f746d6c78eab99403678e72c1af7c237e895aba6345f6c8338b722a
Tl Tl_d_GW 15 237.001 1e47e4229f059176790f942d0c963e26f7c541bf2a39db3ee8b86a8a14d57a10
Pb Pb_d_GW 16 237.793 f925969f94a8f95a05649c0876c5d9cecb34fcb7f237598d21df980cd3190033
Bi Bi_d_GW 17 261.89 a600a466aa8750aebafa89d06638a97fa9a166ca5b3aecdc09ef9e4a7f4a8d60
Po Po_d_GW 18 267.666 ff36e8ad0be15eedb050c88004c8a0540de69274e02915f99a94591885048090
At At_d_GW 17 266.303 50be1848dcf701595a3d77b72db7f2f321db93d1ac6072bd53b535b071c53074
Rn Rn_d_GW 18 268.546 d5c5de8d9ffdf51b34573303c8cd50e97b5f613f420a16246f537a3eae58545b

potpaw.52, PBE

Recommended PBE potentials of the potpaw.52 set. The checksums refer to the files of the potpaw.52 set as currently distributed on the VASP Portal. For some potentials, the files of the original release, which have no SHA256 line, differ, e.g., in the TITEL line, so their checksums can differ.

Standard potentials (PBE, potpaw.52)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6
He He 2 478.896 767818bb8a862153b2ebc238b4abd4bed99a882bbb8e6a4800cddfa4f1a760c3
Li Li_sv 3 499.034 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895
Be Be 2 247.543 98a2d1e63100a984719ed1fa4aa623d62d7fd86152f07ada9bb3796889d1bbc8
B B 3 318.614 a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97
C C 4 400.0 253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95
N N 5 400.0 e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7
O O 6 400.0 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf
F F 7 400.0 53c630871ac675939349fc2b976745ee17808dedc90b5bdde026bc81f0faf456
Ne Ne 8 343.606 7551ec1d38f079f813f98269ad695dc650bd9c34a5dedf814d6a76328defc8c0
Na Na_pv 7 259.561 6a2f546d9e11350984debacf3dc457d8cffc0868e817d445faca461816a32b94
Mg Mg 2 126.143 f76446a817d42099ee74e0da954cc76e9a08b75a9e1aacd2d683ccd92d4ef4d5
Al Al 3 240.3 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96
Si Si 4 245.345 79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb
P P 5 255.04 df60c54a93efe35c9e85ae94c010c75e9f6960a95d5595d7cdba4096d109af88
S S 6 258.689 0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132
Cl Cl 7 262.472 9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931
Ar Ar 8 266.408 94ccc759e5215f718956dfe5fb43b4f2f2ae700f97accfbf846e1c2491cbae56
K K_sv 9 259.264 bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21a
Ca Ca_sv 10 266.622 a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5
Sc Sc_sv 11 222.66 9aad5a0618293b7e22b0823afd8bf80ef5c5e525eb8618ba91672918e18a06fa
Ti Ti_sv 12 274.61 4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1
V V_sv 13 263.673 5c2e894a17530853db616eb76e59147e643e0698a6c55875a3dffd96a7885e93
Cr Cr_pv 12 265.681 c9a7df34d3cdbacf1090e328ef39c0b420964e11c23f63548d1ac9dd218cdba0
Mn Mn_pv 13 269.864 c79df11ab18a0e3347296df6ded47bb5f18b2e4fbd621d0b5280d2eae24c30a0
Fe Fe 8 267.882 cd5a22d9368cc8b5cc476bea79732366149640da08ac9009b0e1b7fc627eea28
Co Co 9 267.968 0e690c60710354995174544f52f9f2c30879afabeffe3b3fbd4001cb294e56d4
Ni Ni 10 269.532 0534bc51ca8003dfef23f56753fef9fdd3e22eac8d719fccacb59f3e6b7a69c7
Cu Cu 11 295.446 0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630
Zn Zn 12 276.723 501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23
Ga Ga_d 13 282.691 a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226c
Ge Ge_d 14 310.294 944b26c40d2d7c4f4eb1ff3a2e8dbfdd7129146276cd341854bfd5c0e57780ed
As As 5 208.702 bc8fb55b00baa90d383a523722e1771deb40ea3f17a5ce25913641995975acad
Se Se 6 211.555 eabb916e6b4c819dc065ce039373bc328651da483898f08fb9e49c498452bf12
Br Br 7 216.285 96a73d2954943bbee26f4990d676cc6c3bf44b8dd2c75cd4b3b825d8403f0103
Kr Kr 8 185.331 08703a69edeb5f2d46a49feef268f6678d050d892d969d920a70ac8811b42bdd
Rb Rb_sv 9 220.112 06c38fe1ec7709d96d3959f5f2c66fec330a93b52b042a8fb2dfe6a3a3fb06c1
Sr Sr_sv 10 229.353 a8389d3481648516ee67182ee030b298d280b37e29cbbf2d8595f040d757c710
Y Y_sv 11 202.626 5e7f7496c6fa99024fec326bcd60dcee8ff7e886f9613d31da35c685a538a036
Zr Zr_sv 12 229.898 25aed69cb10325f9d37c5c68912b61a17387d1f8e4f1d804860ffa10c8a4bf76
Nb Nb_sv 13 293.235 0e8fc07c9fcd1164cf2ade22d0399fd28f85e91cd773dfa6cf24839a48c95e24
Mo Mo_sv 14 242.676 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaa
Tc Tc_pv 13 263.523 55d1e894bb6e22d412434369d62e29007ee0956d7c4b4ca346dcdb73d72337c9
Ru Ru_pv 14 240.049 539bee49bb4e63d8933d8244c4f66bec34c4e5cbe2759ec5d366ad1017752494
Rh Rh_pv 15 247.408 25b11608b0d10a93adcc8487bc062d7eb8aeda443ca523c31dcc1b5e75119ef1
Pd Pd 10 250.925 dd6f6f02930356371984e2b707ff5e456046761dc76b07c1eba30abd15eb3c39
Ag Ag 11 249.844 6550cfa3543261e132c169e1b98a529204624d72be14e2da2e0242bcb74a174d
Cd Cd 12 274.336 8b7ca71966beae5276c8bb910adb3ecc013a3354c27473914c94cd54c83be4f7
In In_d 13 239.211 bef4eefb233e1f458c7ef2e09e39e7114bb5a6a38c7ac356915527764429c513
Sn Sn_d 14 241.083 385b269c1887fa92a2bd1b595c4ea1490c7eb92f9f3d87257729a4a813cde741
Sb Sb 5 172.069 8a1325a3afd8ca988779475cff04188eb880a428d1acb53275fe456fa3b784fc
Te Te 6 174.982 e13b0861f25acb1fe6cdc17458a3647985498b67a429eb77ddc1eac05a1775b1
I I 7 175.647 e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799
Xe Xe 8 153.118 0fedc89779a923d47e9d6aa157eb38643e5b5fcb9bd25be590e674fc5558856f
Cs Cs_sv 9 220.318 c1463496f0f6037ed62c6012a8013a89ee9ad6ffb38599dcd6c079e7ed31779b
Ba Ba_sv 10 187.181 db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003b
La La 11 219.292 b7aad99517e50aeb53363b20a29bb0dfa896544080812fb23322f071df953199
Ce Ce 12 273.042 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7
Pr Pr_3 11 181.719 1f34829ef8198f227f69744ad20432c4333a2c57e1e3a92085a7942d0c5410b2
Nd Nd_3 11 182.619 90782177844a5d17e05a83442c3981b109958f4399d5595472847236a982ac31
Pm Pm_3 11 176.959 a7c628ef8fc61a07ee1244fbfdc1de98b09414ca023e27e867dc525d2a1c6e0d
Sm Sm_3 11 177.087 91a28f2e47d9248b0b426598ba2f0c47b5a650c4de6b6d4d265fd2ea27a92672
Eu Eu_2 8 99.328 3bd5a981d5e537de8c819d4dd1173b1c00db984b208d01fd5c9bf860bd534d8b
Gd Gd_3 9 154.332 4d33fabb007f9b1608b9a374deb97e649d50589f33c0a3b7c50fceff3d5a131a
Tb Tb_3 9 155.613 005c1c8a9cc23db6bda9eb587441580de7868610a9c07496b552934c61722838
Dy Dy_3 9 155.713 d1221e5cb31116b1c3a1ed9166184784c35b5d689d241db1502ab87fd3612669
Ho Ho_3 9 154.137 167de0d5ddb2b359bdea3409da8d736f8111514851114f0e95eefb5adda034cb
Er Er_3 9 155.037 13ccedc37aac4ee531880ba6a6cef52f3f4eebb465d5e17e8d6864742c4f7e0d
Tm Tm_3 9 149.221 0c8a8bd35a525f2c5a5f5c8e20e9294154d98ebabfbaa9e661ee0d0d7e3efd67
Yb Yb_2 8 112.578 447ea688f1b29a5c5d62bbadb2b3e4a6902763696c282b59e85a911f7e119eeb
Lu Lu_3 9 154.992 fe1f8b446106b829a34406137eadf9babd792fb03d1986447d054dbaf8059d6c
Hf Hf_pv 10 220.334 326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de
Ta Ta_pv 11 223.667 00d0a14a36c127416459414afb8617d9754996fffa60a2465888e660b20a452f
Re Re 7 226.216 5e0f28cc669c8bdc0a8ec689f938f85d41da0ed5141ea645f794cc141a8e8909
Os Os 8 228.022 cc4a7099389617cb702da1e59e64c00a2b5949ab1219928e71a6900a9f54845b
Ir Ir 9 210.864 7c6af8d4d487b237782eb51e6f62977b27a1da78c3c96acd1cebefd6c308f120
Pt Pt 10 230.283 3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8
Au Au 11 229.943 d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88
Hg Hg 12 233.204 b58054e5facb8a6c456f8fea289fc655b681c0fa06131ba074282c377c596e89
Tl Tl_d 13 237.053 114f54bd8cac727af4c1a2dcc375cc6f82ae0f808e1efd36f54552a740d0afeb
Pb Pb_d 14 237.835 fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abd
Bi Bi_d 15 242.839 572e7eac3f9482ff025db24f2820381a7a3856069fa85913dc654793f618f69a
Po Po_d 16 264.565 589bb7cf7db41d81724fa452df1c3d870736441cf2fe2863a84270f4db2d0320
At At 7 161.43 324a31b576a03b2f68d883a08822bc631d1aee72d359804fa17db26f45fb52bb
Rn Rn 8 152.121 5ccfec6947ee4c8deacda907cd2d855ffedcdac560b622027124b9a39054ff0c
Fr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057e
Ra Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668
Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408a
Th Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23
Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323
U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2
Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2
Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3c
Am Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28
Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8
GW potentials (PBE, potpaw.52)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afb
He He_GW 2 405.78 bdc8322aad874e1c92f0c15ce8991aefc957cb1b535dfd43e07b82a1b4624542
Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdc
Be Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1
B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0
C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23
N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8
O O_GW 6 414.635 2b614cd3340df54c910a3c8abd871d766b0eea99eca8b86b7ece01b5a9a5d010
F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376
Ne Ne_GW 8 318.26 f2a899a06b2a7d6c44f238cc132794bd932e464c7456b00c1eb7fe4d9aab4f48
Na Na_sv_GW 9 260.065 5de27377cd0091cc95ea4f4c9be9be1773d3e7908d0d92dfe0a6301eaa53cdf5
Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576
Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572f
Si Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1
P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defe
S S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011
Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441
Ar Ar_GW 8 266.408 fd7d607e8f360320ae1843e3fd519dc6860b0fd6178e9c346e482b4328d5ad6b
K K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9
Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104
Sc Sc_sv_GW 11 285.066 4aa95eec662d9d0acd3a1559bc00a9d1d35d3bebcb531b9598c073835c3389af
Ti Ti_sv_GW 12 285.998 ca6a1e51205055f2c14f1a78d549844193d63fca3c3eadcefbf28221025e02f2
V V_sv_GW 13 323.07 57a136fcdf4eaaa30f05b515a6c6c6dcb7f32797014b2cf15ee4a33220a1af18
Cr Cr_sv_GW 14 328.282 225cce8ec876d67c3cb45d29fc12d1d73aab17ba942b05eadbba6195cdcf2a72
Mn Mn_sv_GW 15 357.944 86852b81bf5e5ee31d995cb944a35ae88aa527d35d1a1a12b566bfc4736ebf73
Fe Fe_sv_GW 16 364.719 c45321a60379b81d16bac79e3cd302b20f79cea597575c3f0c8bae91b2622ee7
Co Co_sv_GW 17 363.77 f59d5c09f3826fa673806535ce63bfce19195a7bf56a7ef11ec3fc5c210ff0f2
Ni Ni_sv_GW 18 413.475 52b8cde6c767a4e8574cc6a9c87184b7d8656dad06da48daaf22a5f8876ab94b
Zn Zn_sv_GW 20 496.604 7a251e09922ba208515b31d77efb6b7ffde6ff6a85e01128d06c167d8349a505
Ga Ga_d_GW 13 404.602 90dff29e363b2651e3bbf109a891434554d419e9ab8a94edcb60229b5623b857
Ge Ge_d_GW 14 310.294 e5a80d0b6987e4fbdfc5f934ca641e8b0ba5e972397e5829e809f7479cb14bf6
As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2
Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054
Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992
Kr Kr_GW 8 185.331 faa3eef20df76d8499184e6aea1831dac6e90f9cb133c201e0c403001ae9a697
Rb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66
Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9b
Y Y_sv_GW 11 229.276 adb6f2763af487ac18fa7d64aa80d250acca5cc74da84c1ae0ebbef879a808da
Zr Zr_sv_GW 12 282.431 79da89ce562564d6f3b9385e02c0d611a2a46e5171311d6e082ee3c7179d99e9
Nb Nb_sv_GW 13 285.792 eff4da56bff8a534971b966acfbd614d681e20e06d367e9076ab7146a01d74ae
Mo Mo_sv_GW 14 311.905 df92ed0c6d98ec5bbe71808bce777368c709720711932f7c521fdf3a9994d774
Tc Tc_sv_GW 15 318.11 931b625deae2cfc86311fbbd5cb640cb9b62162da6adf92ad528099e6e333778
Ru Ru_sv_GW 16 321.2 daa36c0aaf7afa7276ef0333cbabda38d58c94d93afa4643dda4a87f86d2a832
Rh Rh_sv_GW 17 320.091 0a882db3d673d680f6f29a3de841f9c99e9dc81f53d1db104a2921aa32684dc0
Cd Cd_sv_GW 20 651.254 5969dda7e8e6c121c2141cdbfe03e81cebf6b3cb5d882e42a24e51e69579363a
In In_d_GW 13 278.624 f61565a120ab2acc03507e599c6e5bf8e89426dcdb940a104efd000d445a80e8
Sn Sn_d_GW 14 260.066 9e10e01f9d6e079250f769e2a4c9f6b9c12c870b7bb850d18ce0378c85e09f96
Sb Sb_d_GW 15 263.1 c0daec0586f910d3ccb58ae7dceb6f0b098e1bb950aa8f5413c7baf3f1e185fc
Te Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453
I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014d
Xe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506
Cs Cs_sv_GW 9 198.101 fd4d22ecaf021acb0608ad8c79e7300df4805591969e116f9f78e295e65f340a
Ba Ba_sv_GW 10 237.515 c8cebc16eb73b0cc08eb85fcf814e18941509be0a101d3b2420f9de8c3edb9d8
Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080
Hf Hf_sv_GW 12 282.964 4cf6d97f08e221daec8c0303ca52874b91da8c04bcff0573ff1d8816df4e135c
Ta Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37
W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75e
Re Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62c
Os Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767
Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9e
Pt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31da
Pb Pb_d_GW 14 237.809 03939a4e2178ac5e6c280fda2dfc1a7250b1a31d8283a12a376fca0211045d6b
Bi Bi_d_GW 15 242.839 1e97b2570cef5a286f03c442930c3a5d26e8dac144b03034754c1878b72be26a

potpaw.52, LDA

Recommended LDA potentials of the potpaw.52 set. The checksums refer to the files of the potpaw.52 set as currently distributed on the VASP Portal. For some potentials, the files of the original release, which have no SHA256 line, differ, e.g., in the TITEL line, so their checksums can differ.

Standard potentials (LDA, potpaw.52)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 fe08b15f92e4e0f082f463fc9a366db2dd9125eae9a648c9dd12df881ccdd9fb
He He 2 477.779 1ba379feca4e37a970d280d073c45184c99f97b27f254490d4a747885d0c3069
Li Li_sv 3 498.387 07c0e77f15595dc52e92e8a54bcf953afaf901d81681c31b71e764b6ecc8f522
Be Be 2 247.951 d35fd7b4eef6ee25ea55f62e470b987c973d803b3ca39c20027e3f78d456fdc9
B B 3 318.762 d753b0bcfc346fe540a458d04caea941bc9d377bbaf984a150a78c1f622160d1
C C 4 400.0 b0e61c6ede0e53effc3f8df39ab54975f3db0b941f0c09ace47f9c684bd8cf56
N N 5 400.0 7bf40bbda63f0be3f14e425af7511c780bfe001041690b5f382ce2b709f33d91
O O 6 400.0 fb56c0ff35fa0205295a7064175e8d4dc8b8fd86664824e51d4c6af4372219f2
F F 7 400.0 1399f15b3b9b3cb942ac812fdaea40d838cf4942d0706fb6d542ef33babbc8ef
Ne Ne 8 343.403 9b6b2b47c5125ed68af0e4525fdadbbe136fd3374f580941a7b9b91f03136291
Na Na_pv 7 259.494 730e1fd8c132101ffef54bdd547fc559184457e9597e46080e44e21657b9cba6
Mg Mg 2 213.415 de11ed22e692b8207001a91e33d101e59aa8f89410357371a8b4c7769b634667
Al Al 3 240.957 204782f132437e498b65ccb8cc2ac570a342233f13b05c1d9d871a0b2f502267
Si Si 4 245.704 3e022d3c70a48152fc624cfe070360aa022c0c940183f11262959df1810318e8
P P 5 255.155 6913622be62552798fbae2e06042761287d65f67a787faaae033c5cfd1382110
S S 6 258.602 3eae993aa60828246739b975df9e3d7e6d4eab8d53de4a1788592c889a66cc62
Cl Cl 7 262.25 46ab2dbccb5a53784f835e5c1581115bbcab9a39022f6d8b53f5fabd8e92d7aa
Ar Ar 8 266.101 857863ce2c1ffac060803d8baf16b47f91e20b612de5f322cd86d5ba517795e5
K K_sv 9 259.279 2a4ab7db22daab4adedd42d027ccee5071ffadf5637ad33235d4e4aa22d4d307
Ca Ca_sv 10 266.727 6747e12611cda12233bdb7e32542ffd3ef163d16b7591578e72727b7ecb3fda2
Sc Sc_sv 11 222.7 148226b05fcd09cf192a85abd67a87e5548cf66ce75bdef96c05514510d7382e
Ti Ti_sv 12 274.719 078bba2ba76fa12a112e91ee4366291a6d5e3996f0e1133d3572cac314e14472
V V_sv 13 263.722 0e30fe354dfe2affa532a67cc3e64810ee6cbddf01da81d0d3c7b841d067458a
Cr Cr_pv 12 265.753 351566f26c6a40abee2d93de67e9d8ce0d9d3b0596cfef9b8873103478945c95
Mn Mn_pv 13 269.944 8b6a931b0102d009e46ad6014d3edc67fe4d7288b265afbd782401681d8460ab
Fe Fe 8 267.969 0cb5084c7ca49517e75be75fd12706b479bc4a3b11c94d4eedc8767939f6bc5f
Co Co 9 268.056 6a6b294260345fcc15fe07d8b6b39fbe7c555daff52bba6505bb6909ee52bbaf
Ni Ni 10 269.618 658ecc5e996a88a4be4e5b9d4cc27ee5323fe2452bf61c59d565d66b70f781f3
Cu Cu 11 295.521 329b81fe587d6d5b7860c324db89a856f458d99d5756469cdd70b4d94806f73a
Zn Zn 12 276.847 904d6253eb35ba07627db4b83de856d0d90ce347ed3e57949557c6b9349d21f6
Ga Ga_d 13 282.829 f701218b5eca31d2a00157e29b9473cf3b810ce591734420b86b86ac70f88535
Ge Ge_d 14 310.448 e1507d8564a877755e5df8d7e9cb09cd35326a5b832ca8e473686bf9fa42bfc4
As As 5 208.87 08e68a350ddd2cf910719665deb99220da083362368dcdacb25876096181b8a3
Se Se 6 211.602 91d88f10ba9eaa4e79ebe29846b3aaaa0fd62ef27abb2d9480fce1d8322579f3
Br Br 7 216.224 5460018d5c7cffd50f39b504d8c5934e5fa4e8909c69443b10f19cce977f72ce
Kr Kr 8 185.392 b8cbb0cc128256c3bf5594388745977ab7069e66c088f755817853669cc955e5
Rb Rb_sv 9 220.215 1c270c1636998d57dad5936fafc472495359bf4260034f754859f8650c476074
Sr Sr_sv 10 226.327 761758e44a3ff689a1801eb7a5e563f56b8acc9e065033dcfdae0f90443429c5
Y Y_sv 11 202.554 970086dfbd23bc3b158b2fdf25017c1c6ae58eb897376f65d6da6efe5407f11b
Zr Zr_sv 12 230.037 6a96a6fc089ae0429787a0e45b9425f8c036fb5cb2e18739cedccf43f1ab1ba0
Nb Nb_sv 13 293.304 f33d197c6db43e760edda48f2d075871041b014a4665c5428402e34bb2fa2636
Mo Mo_sv 14 236.514 438dae75f0420d5f0f34964189fc2e1bd1017a6b5b2f167089e352b64f387631
Tc Tc_pv 13 263.345 2677aef8bd1331e76699bd5a54ba8ae205ab949d7264cc9f16a4b6a5026f02bc
Ru Ru_pv 14 239.907 34b04b9447b62f584f4c912ff1047045e41bc5fee092ebeed9a03a52ce521032
Rh Rh_pv 15 247.321 f24823c2790368bd1b1af56add0babd5ba8f193bcc28a339325530ab07f81608
Pd Pd 10 250.832 e69b1399412a423d95461b1deb4a94f74f36f777dd613cd2d2ff45bfa9dc90e8
Ag Ag 11 249.752 a5f21401a2ad8e2a05b070147eb031da2be8d9f4ed1d8b785669567d40deca1a
Cd Cd 12 274.265 cadca357bf1484c256d0692401e89e4e6262731f05968f9dc8062b2060c1588a
In In_d 13 239.196 c762f4f10a4e6942eec62cba08c70632349c7565869ef8241001f54797d8d8fa
Sn Sn_d 14 241.107 b34a3092aa1171af16f41ad356501195da5613c879ed496a85c66d959862c7ac
Sb Sb 5 172.301 761c84139c618518e4b02546fdf7c3fdec2d0d5b6ee3ebd7bdfa7acb22e01eff
Te Te 6 175.144 d0b067e7b10f5216ee30881013c3a1190514859271dee1d238cacf1221144420
I I 7 175.712 0b04c3e3564680e98c853dad7960455ab10d7d66ae8f68786bcad558425a7785
Xe Xe 8 153.021 13de6ea88f46374cd76a7bf22f4ff596cd9d1805b11b5d22e924339abdaddf51
Cs Cs_sv 9 220.727 5734922cfd9c1ac0afd64d96d655dafa08aa57667ae07cf6f84dbca5f88b8186
Ba Ba_sv 10 186.981 0825d905db0764642f789850344c39942013cad7c320c45208ef7867b39d50f4
La La 11 219.044 9806495f365ef32fdc6ede18accb4f1482b8e5d9319632f4fe368fff1bdaae99
Ce Ce 12 273.088 a3a4a62e25e2d0537a2057c66585d93d58d346bdceba3fd412b26292f360e4e3
Hf Hf_pv 10 220.431 1ad9ff8038f46b3e7d88993d65ff01db8a51ca3faa4768b044de716ebf5884d7
Ta Ta_pv 11 223.759 4c0c519dbc11e110ef8c082819eb74f2d2aab4945cd3e2e78518fcb10204c78c
Re Re 7 226.25 3896eeea1af76cdc8cf49c5e1976c7b92e49b70472ad3b73612eb3b7f1edc845
Os Os 8 228.023 b494bb44bd2cd34a7330ed9b5acae6d106cae8c83e6372f77d21fbbd2f1477e2
Ir Ir 9 210.837 4b2b281fa89ca2b37d31a00219a29fcaac37ea0394cec406df4f09c3f9ac6093
Pt Pt 10 230.228 f660b2bc28a3cffa4a7cea9ac0d2059bbcf8b4c3dbf9ca1dbf7b458c6334f3db
Au Au 11 229.869 59a2ee4c3429c6ae4e2c5a87e164947fc5f9eb7776cd4ad66f5f1fadca66713b
Hg Hg 12 233.142 e81e812c217ca6780b7ac1d9f541a7456a6ca631059821421264528dc4215feb
Tl Tl_d 13 237.001 2c15f273f01a5566439f5d9c3462c77746bd82353fc74d681cbf86083a033267
Pb Pb_d 14 237.817 30f072517007a8e718c31e33e30b2696731d4606a060a6a0b8f060d29aebbf60
Bi Bi_d 15 242.856 49be41397cddf2842b8af0b9f64ce16070feb91b68b752f8c478188ad100a2bf
Po Po_d 16 264.606 8662dee9cec83b7b55fe57bf3c3e0442ee4a2b26cff5b186e6296cc8a7014f2c
At At 7 161.481 620206a5d39c26d235f6988e0470873e75d9255eea5aadd15fec473042a2d3f2
Rn Rn 8 152.086 8259fef6becab162b604d7332b01af1e57d9fa0e791e625d99948786a76b832d
Fr Fr_sv 9 214.489 737e79d9fec75263287bed27992954efaf84704098990114433ddcbe641602e2
Ra Ra_sv 10 237.216 51b0bcf22fd0811b18844bc6c32d1e81b4da9a35f323a957cefa78d22685abbc
Ac Ac 11 170.048 a618c8116fcca91474383d675d5e9f434c755e38d84e29245665be45d0883cd8
Th Th 12 247.389 5c582e0b6d61f3ba81cb8d99e47d054e32e077459afbfc9e9f41de05a6d0e338
Pa Pa 13 252.31 ca9215ae562ae10a3b764822bbdaa45c03733299ddfd0a7e93dbaf6d5186b44d
U U 14 252.603 1ffa3795b25dc138c504c0a0dd3da65d0333f0412d4113cbb79babbc618558b2
Np Np 15 254.349 3142991a8cf72d58bffb6c39c1ad6049daf8d4c68a7e2c2ae394c7516d2a63e6
Pu Pu 16 254.436 813060bf26990563ba4ef4a509f1d9af7d16e684bc32292054ce044770008c60
Am Am 17 255.953 d2de3a82b6dd04e9b132d023fba439f1299bd246a3cf51b164797e6d901f7690
Cm Cm 18 258.027 a1229c2abcf73cc9ed48638f40ae73c812765cbbfae9a187a1d8a32f708dbd42
GW potentials (LDA, potpaw.52)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 300.0 b3d4d73156c8b22d5052249f89d1daec8af8f78f60e9d8688e01433199b73f75
He He_GW 2 404.806 e85f5596328e6c729405f3ab1f8b80236d06e4b2b37d942c5f8a65cc35844ccc
Li Li_sv_GW 3 433.253 f343f65609269e0f98d27cbb1dc7a71cea33536d9b9f1b24345615d4221c78f4
Be Be_sv_GW 4 536.216 bd2746996f952bcee4f96b77f5064777f60b7ca6a2976ddb9b5fb0b715ea12a1
B B_GW 3 318.762 7041219218ccc30ad0887036d1bc3c628b095a8818d43acde40e1d339cb92279
C C_GW 4 413.992 d6f464fc0d7984d095ea563704d67698ff17f41adfff912eff69c099ca3c0fe1
N N_GW 5 420.681 115500b71baa3fb3a7e66ce93aea1eb6b5511edd1a2b4c9051fbdb9fca8cdb11
O O_GW 6 414.315 37f545d03ed615a8d0cab4d9479a2be0fa6d9367c885e02c734a5a485f59261a
F F_GW 7 487.335 6c96997d29caa171086b7e5d9ce597d6e56c0c0feeb952046141da7cc2b3aff7
Ne Ne_GW 8 317.594 3a3b844be1ce3a40721d53ed771b9ca58d844bcf8da13ff95822f50e6e18a7d9
Na Na_sv_GW 9 260.372 05c2d9577eec743d294d82b50385b829badf12fb076a6577caafc121ab2ef420
Mg Mg_sv_GW 10 430.099 4ad139f3ac5eeb41888c9e45f86b24c0917ce8c6bb165679f1e12cd3557dd297
Al Al_GW 3 240.957 0124cd81653165781360a1885d2fa3e5d662463e254d6d88033208f2c9a90976
Si Si_GW 4 245.704 6903f60e12cc21d660c60eb366fdf3ceaf12416351ee8b8cd866831e78954db0
P P_GW 5 255.155 93eed4f6bcc373fa32f7ad18e8cea7537e16c3fa4a1d2aaea0b5b5b428ec98f5
S S_GW 6 258.602 8cb95fb3ed9f757a217426ac941fdebba30547e1c9307c26e3c78548b0e7f640
Cl Cl_GW 7 262.25 2fad3e6f1b119dd62d00f1ccab2c4d8668c90a9988d4d7c085bf90670865eaf5
Ar Ar_GW 8 266.101 9a8d2b12d9f9a91b5c6f787ac03a6776be3d958944cea45ceba478dc97c3f3ea
K K_sv_GW 9 248.606 ceec3e0577531174d42b8ac9b5b1d6964f0345e247461e839e488bc3c152a496
Ca Ca_sv_GW 10 281.209 45dff05ecf7caba9e313caaf12d6d102720fbcf3e639e761241e35bb7066e8c0
Sc Sc_sv_GW 11 284.878 441e0c401e15b15740ddb8a668c8abe67bf6ac45204a35e03ed1a9a3a45ec80f
Ti Ti_sv_GW 12 285.665 b108d34198f9cf8df766b375a373b200ab22a71927bd25ea10646a3a0b81eb41
V V_sv_GW 13 322.537 590bf989eeb48469c820cc9e9f488a37fc081b4a8018c7cb640c57633aca1dc7
Cr Cr_sv_GW 14 327.752 bb865c0f28d4bdb0b7f70f698c0b4d5252e2ed87a65f4c527a6c75a1503bd494
Mn Mn_sv_GW 15 357.618 eb83fd67d56a8a8572128234f5b8261755bd8a119a9fcb427b297ac749c30612
Fe Fe_sv_GW 16 364.41 786a7ac186c05d0e91ae2127a2a2d021fb79c08122407afc2db33fd04c90f70a
Co Co_sv_GW 17 363.483 89f2bf498ca80b9d39d19377be1a4fdefda92602afa3ce8838e2256deca671c6
Ni Ni_sv_GW 18 413.158 1ef8640209143dd6bdf9eb40958a0339e04c82c83adf58ff4b8badcd4807078e
Zn Zn_sv_GW 20 496.249 b16b43b7af029dd33cd64a494b25e5d93aa0820df1a26d078c05500e58539335
Ga Ga_d_GW 13 404.723 8f91c972c783717c2025243862bd737e52034f8821e3229edac066ff0ed913b8
Ge Ge_d_GW 14 310.448 b3b4001572c70aca5ea5d0b1208d627244e4c5b0e53f1ca11f4a314add029ed6
As As_GW 5 208.87 88a72ecf0bd141d7f8389a77ea754b554508ec36354e708adb9003d462d8e0b2
Se Se_GW 6 211.602 532673bf5ada0fb733172c6178c57746858618f4d6c308bf9d99c088d6866106
Br Br_GW 7 216.224 95501a4066426392c03c07069c66668ed387124c62e9fcc86935cfffb144e57e
Kr Kr_GW 8 185.392 fed26c5181a77023409940a1b2aa1946f3600e8d7d950eeb4cc84b1e2f98a218
Rb Rb_sv_GW 9 220.92 6c20fb5938c543c52f95325a8b713dee1e17593dfc7206f3d6cb59f863f50cb9
Sr Sr_sv_GW 10 224.532 fd1dbffbfafa82619bf3d15db453358c80250961cd2ffaa77964c3713713d8ca
Y Y_sv_GW 11 229.027 e9ec16e491664347cdd47dae081a6d3ff7db27c9e8b3e6ea0e0dd6bbca9d1e06
Zr Zr_sv_GW 12 282.169 3bef94e15209ff98f33d9f0325fe1620fb2c2ef410ca5baa406302d792050763
Nb Nb_sv_GW 13 285.574 f931192169a1681a3e63b7a2fb5159c2ef31d351df6326ece2c20930fd75e007
Mo Mo_sv_GW 14 311.692 e7287e0c6d03dbc54bafe3123c0b5f2da43225378bbdc35daebc6acceb7e094d
Tc Tc_sv_GW 15 317.903 7294075f1416f4d05269a19e18484179f2bbaceb99ef04966e7b2b058c4f1529
Ru Ru_sv_GW 16 320.997 7b17e0906d52c8f7007a818e6090e4d16dfd2725e558f163ffe1f4021f740890
Rh Rh_sv_GW 17 319.891 dc30b87a7a6b924345ecb03301738975460c88a174e4c6bc4017a0b8bd760d30
Cd Cd_sv_GW 20 650.91 b34e73bcfd053dea102a8d667eefcc2b148b7ee609fd16018da55c792e25c3db
In In_d_GW 13 278.582 dec4ad8b66a91ea4a82c6a3b4d17687b6fae7234f63874005f2091d02d753780
Sn Sn_d_GW 14 260.086 b367fe8da53c9882a54c58a750554bb0bee169740ddd449c03f9d31fd563abfd
Sb Sb_d_GW 15 263.147 f77baf213c040adc9e4e68207d8e6e1a3b5fa646fd6c9810623c6e6e822a9457
Te Te_GW 6 175.144 821f3d35ba8727b0c71f6a254edbc0cb40f2bc01a78b902049e46d2a446b3682
I I_GW 7 175.712 29e4f06718725660926fe3dac51d8e443c01197ce7f59d861148707246f6f785
Xe Xe_GW 8 179.528 1255fb95f0a5ad55c0680172da5c2d0213d0427e9f9f69b79c48a9f0ca4e408f
Cs Cs_sv_GW 9 198.012 19a12dfd400401850cbdcb53c2409634bfeedc0e5e196af1ff9e164d64090913
Ba Ba_sv_GW 10 237.484 8edd777f9f086195716af693774dd18a2d36f88be2a191f481c2768deef13226
Ce Ce_GW 12 304.649 4f6b07ccbce6589cbb66de9b8a83de35b9a1d0da67b409b69041d55d2c9d85af
Hf Hf_sv_GW 12 282.716 d501352355446380273f630e0729ab0e75479be3cfe631b57cb11f154215d213
Ta Ta_sv_GW 13 285.798 892507b1539329afc201d07b85d67955f87935c4721930b4bf61073b0674d275
W W_sv_GW 14 316.943 ef4ca6d172d042ba3d4c19b238bb9b0936620b58ec9aa8c4aa210c8cfa5404b0
Re Re_sv_GW 15 316.85 2ba7e9233a5cee6fa466c3c581a35a08db076a3daaf6c5cbbbb8e678a9bb7202
Os Os_sv_GW 16 319.628 7872b1ad1d94e72bb226b22729dee993b0db587d625e8386db3b94a8eb365433
Ir Ir_sv_GW 17 319.708 86c352c086f0366bf074b69d92c3e7ef04e9117905dd4cfd3d4e797a88e44f6e
Pt Pt_sv_GW 18 323.536 376c48e46e49582271ec244a9ecdb16013529e237c94441578f54e8cb1274ea3
Pb Pb_d_GW 14 237.793 d6614b6904a78667c43c12508c4dc0e0835f989fafbeae7788650aa6a625a413
Bi Bi_d_GW 15 242.856 0437fac64877372defd05707508e8bcb4f5ddf3ea5a0c92becc2e0fd1e3b7126

PBE PAW potentials (2010)

Recommended potentials of the PBE PAW set (2010).

Standard potentials (PBE, 2010)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 b9ed9e0fd4e660c858a39f59be6bb91671733b1136a5cd56b772198ffb3ec7fb
He He 2 478.896 88967a9beb99cb6add640a067f847d725583b6dc5b9b1c6b6270b7bf28bac4b8
Li Li_sv 3 499.034 e6f3478d3c47dc8292cae2164a8a2774cf57bcaa09b05c521f07e3fc0220bfc9
Be Be 2 247.544 3c202288c6433d6d837a92fbef18d39ddde8f7cf51ff0bf2e610318decdc788d
B B 3 318.606 4fe1a562c466df93a3becab3eb0e8cefe0fb11ba79fed16db43665a9775b5206
C C 4 400.0 e01305036c53fa7b0d9ebeafbf28f664bf599c0713d11bb7a5eae20f1c48ffed
N N 5 400.0 a653f49838306aa7eac659f3904c8c4f39805f57255df01e3f74d82bf740f128
O O 6 400.0 0e3e8791ec70153ca63efabba299c116c2b44807ea4c6fef45ca2958dd156693
F F 7 400.0 a1b2f3acf2cd7c7bf921113651b4d784ccf15c44faeadc4b2b35e4e123e4d49c
Ne Ne 8 343.606 a7bea61749428f0306c41ea442ec54b503f4b0f1b22047fd37df7abe26609747
Na Na_pv 7 259.561 f5ae021526164631f16a6815bf14de9b9d75699289596c8cbff9eee342950f62
Mg Mg 2 210.012 96e1b955e4f673d0dd2f6a2813d110bd774c5645b4fdf004b827ea6e761c0d14
Al Al 3 240.3 6d651b1443182ff9b94be78eb5efe2b1eade4e8380a616787bd59f0f8d1b5883
Si Si 4 245.345 52dbe99da884e0191b2d348dfcc281aaba36e2eacd3019a49d93cf07d84da86b
P P 5 270.0 15a493c99d124695906abf368654cd7d0d6813c7a7a317b0b4e9229e0cf82147
S S 6 280.0 a5e7ec2d37a17f7056061379dde737b4e613ce30d70d42da2075391067fd2dbc
Cl Cl 7 280.0 2e1fd5020bc434fd615381f2565baa7a79e5810807d23e1ae4ac084d912de6a3
Ar Ar 8 266.393 7cf079b0460af5d29a1024e2d4f55b11603911600f555efa00e947bc6c7c6f43
K K_sv 9 259.216 b5e8017696dccc2b104d519a01c9413cbff3f05393d5f78103895653fcaf120c
Ca Ca_sv 10 266.586 13eabf8b12df4517ae5cb24528bd561a112d242979ab993cb5542d43454e90b0
Sc Sc_sv 11 222.664 fe25bede3ea075c2400fde9983c5067db653edfb5b8604b59df7f243689210f6
Ti Ti_sv 12 274.574 45b76fcaa77c8acff838acee38fa2131fe905a86b3010b3164b5f983cdb8b5aa
V V_sv 13 263.675 efc63b87ddcb3b5e9e4c82f2fb7868ff0a5b8313d51aa22c1e14bba0bfcb5560
Cr Cr_pv 12 265.683 0a21b8be2b1cb39d0b62e8556566046b51c4d19f527060c99d40c719e3dcdbfe
Mn Mn_pv 13 269.865 09fb1f012264c0e93524775af8f2b3cf58daa4b01b7c7c9f4324742358553fb0
Fe Fe 8 267.883 ce7d4b7964a67af533b56dc0cea7cb5e527820837eeb5984f3fc3f958acda36c
Co Co 9 267.969 affa3be7b4014d1475e4d8333c7b8b63c70a193f4239c8380342929f9d6b736f
Ni Ni 10 269.533 8dc5d6fa5be41bc792f24a82fe2bb2aa50addeeb51bbb706521e27f67e8fb936
Cu Cu 11 273.214 b372b396b0cc968c4f7f3dc1abb43fb5912edc9bba8b972e8827bb93fa416359
Zn Zn 12 276.727 087ee864dfea625074d03cb96bdd9d28fc0f94fa7ef6a6224145e4b581c73432
Ga Ga_d 13 282.697 0de77aa6170c26df537185828b0fce13f69206e636baa11e4de1b107a6980f56
Ge Ge_d 14 310.294 7154f4e855c125b1da630980d84dad6005272cd2232d26a61e99bd927c1d56ba
As As 5 208.68 641cfe574a54148d7b00101833dd6a475d7fe94e1f4d4398fae9d41ebf40eebb
Se Se 6 211.534 936884c17091ad4e17146c5cb87c9848c73bedabc81c5863ec915c69f729a44a
Br Br 7 216.264 7822cbc0fec6a8364c7754ecd5e83faf75fcdca8440c20c82f4eeaa9b39b6f72
Kr Kr 8 185.26 f61d7904aa6df78d7b9eb2b03c5a1aad9afe5720eedfc89a520bbaa477a40e38
Rb Rb_sv 9 220.022 74ff3f4f56b215fe57af0878e3e2bd69ae97bdbe6eaef2c51c996d4e1a3b5127
Sr Sr_sv 10 229.282 3786bef0e4d22859e3fe6bdde6adf3df29f1148053e0245b3f4dbc676e0484aa
Y Y_sv 11 211.641 2bdcc5d0f163eb433b6e2b9b927e8b359f9ef0299beda1c1bbe5557da21befa1
Zr Zr_sv 12 229.839 ae88ffe8f400de1b63843ffaa7ed759dc66fa50e2939df1816907013c4aef6eb
Nb Nb_sv 13 293.235 aea6ebe0a1de1a31d3936e6eac55f5157e25b40c6005a487a06e738fdb35d301
Mo Mo_sv 14 242.676 63c59f735eb11b4a09d6dd5ef976fab9536d8fb3f2d613d1549d89ec085f373c
Tc Tc_pv 13 228.699 c652bfb8dee586bd552b5c0f9bf0837e3ab5d16dd2b80d00ad0e8ac2cfccf889
Ru Ru_pv 14 230.429 76d1d7bc3b56a1ff16d1fc8ce676c03ac1cf1b06758231cf73b2896ba2a66b76
Rh Rh_pv 15 271.47 cca6665620f115608c87c843805dfc91d958604a2d53e3fa5e302b48c6cfe162
Pd Pd 10 250.925 fdfa09f7689f3e4a4ab4601055ce9592e2854a70e28e4c7bdb2e4e52895ca001
Ag Ag 11 249.846 a00b436855d565ff397db73486030fb330ec79794f762970acc1ef55fa50a932
Cd Cd 12 274.342 dd4ffa2f749ae7cfa033d0a0050557fbff3c5f090252d2103e4f086102c8081a
In In_d 13 239.218 c64c7d4a37bec707013354b142055a3261097f469a6a395a2249fc146ae0daef
Sn Sn_d 14 241.09 42c58deaa3ad13d5a7687ceb1ce19042050be5dc6a50dd213d398515fb11d1cb
Sb Sb 5 172.037 2610838d7da32a5b456683ba5a68f967602f8559f982eb9d488540eeee22bdd8
Te Te 6 174.982 07f5f88e14de37995430fb2220c76927005b422dd6ade5bed7ac5aa7b230cbaa
I I 7 175.647 0a0eba48c23bd53d98facd1a9969bf68bb310fca8f32d8dd86344753af02b21f
Xe Xe 8 153.098 f424e2bf64bb8e6a235793e2f8457811b775733f71b499a39f9060499d053bc6
Cs Cs_sv 9 220.318 3c153c202059bf7dbc782f555687ecdfefd348b8e797dc1087f367f40c743e5a
Ba Ba_sv 10 187.21 8115ba489599046f7fc39df4796022348af11505f19fa260d661f121e8fb1efd
La La 11 219.313 0f7d18f60cce85e6340b3a5c79a60e2a9ed947b1fec2f694f355319dd39f10f3
Ce Ce 12 273.042 08098fa7424b3519e332eece21cd974853bc30f3a5907459ef73483a0c4991ea
Pr Pr_3 11 182.312 7bcb43631b7fb5a976a166a6c2c95c40a53ce651d7990962051444da15134841
Nd Nd_3 11 182.546 d6ccaf918eb68d2d671737a6f6b90fd79f1f9851a767ac3b1dcb261fbc955e35
Pm Pm_3 11 183.908 9fb2fa06047938abed98af25ac62b30244c12370e3d24f2433c07b295462390e
Sm Sm_3 11 177.087 b7d13e3d9fb4235833f7830e6cb0e9c94a0ca1799f9b485afc6a7ec1fbc4ce84
Eu Eu_2 8 99.304 ddb0db3cb52ff6cc7e26d453d69c2752139a0e79fa0816c7e4a1ed409864f044
Gd Gd_3 9 154.348 cd0e52f8c7fc947e0943fcaaf79fff689ef1e3f0c668783e961b085b908ed5ab
Tb Tb_3 9 155.628 1515022c6a5791f901d273f3aa099eee7741545a4436b6de8922a38d7c7f124b
Dy Dy_3 9 155.729 7bc51417e7f6f344484ea77151ac26c5ea30762d1fe533be06381269bc46b11c
Ho Ho_3 9 154.153 1f395d56376e4898134bcbb1cd9a5ed66945283fbfe1f17be2d708f8f8cf0c82
Er Er_3 9 155.053 02429fa5383257d776e1334992b8632e458d3ad3dd3d3e41f2e16d89cc6afcca
Tm Tm_3 9 149.221 2d847591978b23248b794e444d39cc1f2be9276929ea06af02e9b0577649453c
Yb Yb_2 8 112.543 5f98077c5255ba70b854d51f5e7446288e149be8f70b25472516c20fba24e245
Lu Lu_3 9 155.009 7e2595faaaa6a70b504ae98f4fbc5dd315ef44cb721560979f3a27557b4bc246
Hf Hf_pv 10 220.342 88d75d6f73c0b3ee1fa3415f4d1d4f3d5db039a576bc04769c9e4f805e161302
Ta Ta_pv 11 223.675 280ec81a80660b2f4559b80b5f63c252165e124f68b001b2cba8b58acf77d333
Re Re 7 226.216 dcda044f28e9019fe3931c8e6ba83a807f89cc4e9061f3c4d1ce9aaff26e2abc
Os Os 8 228.022 3c1dfea038424f222ea8c2da411bd445251d255f97efa8a597d01eee2b303e00
Ir Ir 9 210.87 e717d3d4a8a0e122fb77ed62cd91eeee216db857f151afbed9317faa2fb1420e
Pt Pt 10 230.283 85ddbd52f01de19dd11d70cc766ac6a00ef4c13c6ec41109148eddde402a1a0f
Au Au 11 229.948 2c2d2257c907eec256d7e9f5cb55897ff5aa4e3a87c30c0bd3a9db7181d3deb5
Hg Hg 12 233.214 02062c671bc751c6f83c0b1a685b2e0b1c4dc4822a3f136f39ae12d01bdccd8f
Tl Tl_d 13 237.063 124b0895411d4d1921d161632eefffc0da2b1c292b33df672e0738fee740052d
Pb Pb_d 14 237.846 c43da2bda0a3f57339a529b010e40999a5785b7b7d8956a7bfb7ee90b726080d
Bi Bi_d 15 242.851 d939c51859afe403370603c3223183d5f9bd2009a42e7b4ec6d41a464a06e3fe
Po Po_d 16 264.565 3471c5eaf21f3e48d89cbeb0f26d63dcd70f2f5fa9be5ddf27521bac69dc1005
At At 7 161.43 fa3ad4acbe02ca5fb57ddbb12e6c5afaa2d6efecf971d7b827d2d1ea72eb6ddd
Rn Rn 8 152.121 af219ef094c0e7629519a6719a9f6998488f2764616f292dd0c301c3abc07a4d
Fr Fr_sv 9 214.54 f12f24fdadf18885c935a675013b23687ba571882304ff0eebb45e8303f62b2b
Ra Ra_sv 10 237.367 9235ba06b441903d9928b6ffefe09f843f080c31322e1d7ee05f0080ca009aba
Ac Ac 11 172.237 bb5ba839374fb7f2d78ba326a82f7a76d67f8ae383781aae84c2c4bf194eba65
Th Th 12 247.449 adb12b093e61eab8d4544c121ec9aee52b19fa8b6c126fa4e397d9c419c17a51
Pa Pa 13 252.316 d75bea745bef6cb2e66f482e0e9b8503e7dd8a8806ab379c78ad6439aef2c31e
U U 14 252.616 d78f0e91cc6d568c9409d1b8f67587f02d60fd5da319650176ddb892382d5a1c
Np Np 15 254.369 0d97f7196a4a31f6745f5a435b0cc3c39a5a145f9a8d29797968b5e5e9b52d3b
Pu Pu 16 254.458 7787499bcc45b3b670218e7b1d0f1a79972b9165cc344c486a36ac4878f05a7b
Am Am 17 255.875 da86573220c5aed07b4066b0217ca081da90b6e28d6194a4ab64eb90c50f5c7b
GW potentials (PBE, 2010)
Element Potential Number of valence electrons ENMAX [eV] SHA256
C C_GW 4 413.992 8ed3cd981b55d63013d15c60c556805a0160bed498783df139b73c9d5b9be07f
O O_GW 6 414.635 8b0892951cda46e19ed7d7732496a7aefaced195074ec2b889848243ee059fa5
Ti Ti_sv_GW 12 312.571 e324a207f4e59b5d7b9b35c3bcbc9a5f0a0dfa4a9225416910f6040d43505e3b
Ga Ga_d_GW 13 369.848 7f5f0e67079132706c08e2abbbfd165f2c7b1aba36ca619ab8139d126f47c4d1
Ge Ge_d_GW 14 310.294 567a103d6145849487ab4841b0693083ec61f5590898ffc2564622340630de84
As As_GW 5 208.702 8a7af65e02ae80afdcf2e89c2749961e1335f8f08a172a62a862fc79868f07ca
Se Se_GW 6 211.555 c9bfc449ef5f3989c89f70f3285796ead6262b7643d20eabe2f9a1edcd3804e6
Zr Zr_sv_GW 12 307.836 e04e11a5bb4d82b699b97c961c80881d10cfa9f37862cb7509edb9e9758bf7ed
Hf Hf_sv_GW 12 317.394 0887d462658302edf51b2753a60e51ab40214781c8da4e2e13c9e07abe1aaffa

PW91 PAW potentials (2006)

Recommended potentials of the PW91 PAW set (2006). The set contains no GW potentials.

Standard potentials (PW91, 2006)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 d96afb6567211f98b837bf4dd78c9f4c3992910daf7c777208987e5cabe0508b
He He 2 400.0 38bf69557e8b4b02bd3e686d78f27bee70d79869989f19c2bb4b0f75538fe371
Li Li_sv 3 271.798 7bf6283367e9c1c5fce7a3cb37c09f524be89896f4cb3a8e26763642b2ee59fc
Be Be 2 300.0 eb03ed0228a3bca63706629d3332bba1031d8420bad00ebb4b051c8c049c74a9
B B 3 318.644 cbee81f270d5805ff6c822216b07095da59a8ff128a2d3b724f1ad2ffd482c0e
C C 4 400.0 51f091ecbfd1ad9688c61dc5cf4629034eec2e219e2f3e0c697fe363ca77f445
N N 5 400.0 9ac72d99220c4f4b844892c2a976508edb15bb3ad228dd64f5407900f8b543e5
O O 6 400.0 f1ea65c5a4248eb4128d55bc7fedc0f73e80f95c4da9e07af4caf1cf08eca7d3
F F 7 400.0 aea30a05fc42121c7e5059d5fbb02da750b848440e3223288011fafc6b1e7464
Ne Ne 8 343.681 86122226cbf4f98f2150547c42f7aee52a47845b0744f0ecfa7b32cfb13093d5
Na Na_pv 7 300.0 46f0e4718452bd3c60461905ad3a714ffe2efc98a841cfddae0f7703bb0b923c
Mg Mg 2 210.083 908270d0cef38c4a8b941ea5df57d8162f430b87d076221fd39ccd44e32df8c2
Al Al 3 240.437 4ceef5a0e8339da3283ac17ee9e20e3681f16e81d3912ed50655222df93243fb
Si Si 4 245.435 abec9a7938f971918d768be7f12a7ae4517b1f180514081dcd475481c1c3df84
P P 5 270.0 ab0fd636037806786ca0e408d377ee3cb779da63977da41ab205c5c3461d6633
S S 6 280.0 7c940c676a90ce39c4e8d0eff64fbd2a87408a4f46a91432dd2fa53d3af8bf45
Cl Cl 7 280.0 846168ddabeb981c894e5a05dc828ae418063ad0ba08973f3d7ccc93c1bd7759
Ar Ar 8 266.356 1ca4e45034a835464ab21e447de15af7af859e10c6cc6dfdfd894b7bfdbdcf87
K K_sv 9 259.333 bce2bf0c957a955edc4e19d6ae650074aa27172eb087f5105f3b9028a421ef87
Ca Ca_sv 10 290.424 407d77f1aa69987e8c1bfb6f2f26b476dc3e2d1496c4e481ca9e08ea1f6247df
Sc Sc_sv 11 222.696 20e2f3c5cb260d228a031a1d07a03900208441813d4d4eac28953b6efaa630f8
Ti Ti_sv 12 274.616 e24d73bb7fe6e9cc44582af7c76f5d449eaf7c9b970c285cde63ba58ebe2f418
V V_sv 13 263.695 340ef32d6a6780eea33d48c399b56f97d1fc2ddfea70fa838ebdea0cb0d0dda4
Cr Cr_pv 12 265.704 106f497cda49be723884947b158ca75af758fac7a42dab3783bdf9a1a6564573
Mn Mn_pv 13 269.887 d7d99dc9da85296ce7092e557f6d3373597c7ecf9004a974cceb81fe383059d0
Fe Fe 8 267.907 ac9fa2e5cbc36f4ca1c28f9b41ecd9c6b65624a5c8c6a1a473f6ec04d38020e8
Co Co 9 267.995 c965d6db6f9f96e7ac1989f54998ae335fadb3fb0cbdae65a0a630fd60eaccf5
Ni Ni 10 269.561 8ff686d9be829445b3b8f2739cb312fef983039591de61b5d5341373fc958ab4
Cu Cu 11 273.246 d67559ba3d319e256471ea94c71ee18fc7878474a04e665053093bef4ac725b4
Zn Zn 12 276.749 111c9cd45d12c78313d85829dd02c4b57ebb9cc3661f90ae006f113805317d00
Ga Ga_d 13 282.718 3b48c4e1e0000e6c216578a8e06352855f034b6344e04e6b07d683e296a6483a
Ge Ge_d 14 287.594 6f8b2aeab060d630e3fea4cf1a8f9882ee479dc2f0a41cdfe818113cdc5742cc
As As 5 208.733 828b7f52600d6818518e3285af79a564259ae6d354cd4857bc485d5957794453
Se Se 6 211.557 42a32792d73f1553aab069f64ecaca5af10da1d6246949507f5ed3c27aea5db6
Br Br 7 216.262 2ffd95f7d8bec1068755270253b244ef349a6f23f9b1a1471440b3cf8fa07232
Kr Kr 8 185.301 ada8e236db2c931dd7d29a1c7fa3d1a29db5bb5d4c1d47ce81c7c70b8964891c
Rb Rb_sv 9 220.155 fd77d2db4a53985662db6e0ba968490abf6b2dbd7d3124a63e4e309b3bd8b274
Sr Sr_sv 10 226.196 507e8943a36d2d2f4360d59be4c397112dbd679cb1dc34f1622d8d71e35a1cf3
Y Y_sv 11 211.698 f2a5ad57b4c03ae9d466db6ecd5672a0018055739558c63ea15e9f93a6cc46b6
Zr Zr_sv 12 229.898 30716bcb541a98cedec96e77e3d04dbcbccd9c5d17af8421eb913505b093623f
Nb Nb_sv 13 293.199 1a2a90b387a9112df98b2c84dd57824da0704f86b90c8b4c193575eea231b1c1
Tc Tc_pv 13 228.688 f1bf8de15e898f90cf13d66802a6aa2308f1070872fca280666f89019af884bf
Ru Ru_pv 14 230.419 ddec8e0cdd4636f768fe572be26e3e36e586da3d302dc5d47104897965460d40
Rh Rh_pv 15 271.449 126bc753eb8b58d8ee6885e9360fe2223785aa25d9ef6d4e2964aa1094cd9e10
Pd Pd 10 250.918 3f33155536e55c4b8869ea0d604cb64e6a365cc4b3ccb9dc1e29d90c30113ea9
Ag Ag 11 249.842 585ad46be8d10e08c95c0c29d32bc5af751dbb621cf81ffdb238d5d7bc5acb4a
Cd Cd 12 274.325 983aed53a49226897cd0aba4fa35c3ea6502aa27a1d58429c5bf36987577de85
In In_d 13 239.209 a5606c9f62095cd15522db268c978cdf6f8f7ec8a79e61345329a9225f2dc23e
Sn Sn_d 14 241.09 68b8567201d3bbf83183750517875154530f99a3b4289702502f8aa1cac9c84b
Sb Sb 5 172.1 d56e5fe2615338040402f4b20216802f396e18a689829dc5d030d62f6cfc8ad2
Te Te 6 174.996 dfb92116d7a3640f2807c54737a8b3100593fa374c636d9779d10bb9d314ff26
I I 7 175.639 ffbfb69dd077469de1b759c439bf1d1b8124e0eba26ff20fb3af6ee103faaca1
Xe Xe 8 153.081 ad2f4e7ddc8262c2862592959bbb6d36edd7961b5c53b30d81f636f7f834628b
Cs Cs_sv 9 220.143 6d3e993457c48583ef297e7732d975ca8e439ba501cfbc4387fe808fd505a58e
Ba Ba_sv 10 187.204 ad97f1dd3036a591fbb2a2fadc5a0099d94c9792283d66def628f3d5dd6b0bd7
La La 11 219.271 295bb4a300f1de46e1cb4dd4667588fe59fa5b23832bf8c92d12ccd3f9c8066f
Ce Ce 12 300.014 c2e58f4f458218707eba4235867cd1199a4272e6cf0030e74e981241173b919e
Pr Pr_3 11 181.693 5f503a8f6db3ea218f38fceb5574b6a2e370544df7e4dab808fde067c8d0d486
Nd Nd_3 11 182.593 4d3b4e0fda751ee9fcc410f78c336932284a3ce58786fdcce0b8cead16b3ceea
Pm Pm_3 11 183.955 a63c6fa8b59d4bec9f1c5ccc411e89984dfc5bff796c5704d027210979d456d2
Sm Sm_3 11 184.729 92ffab6a131baf9c7bc5a8e8167a72b3d2184a48e93eee4c0a454f08a85ab5da
Eu Eu_2 8 99.303 3136336002f5156b550f1ffef57696e8133f70bbccddc86db0ff997a2793144b
Gd Gd_3 9 154.375 251698d4e6d26c6e573dc39b7d697ab08f2424791f861ca660b945285770d708
Tb Tb_3 9 155.659 64a994363b1194ce2cd81ce7f632a1a82ccde08b0123b69076d506fac3404a3b
Dy Dy_3 9 155.765 03be281a717f5e7fba803670eef4674b6f187a445e88db6713c2d4e0011489db
Ho Ho_3 9 154.194 8d2d50c1a94aebd705db5fc8203f2825ec0a84cb2dea008b5bd886435272f9d1
Er Er_3 9 155.099 6009db6adb6dffb9ad48de44585a6dd5f5f73d5212400c1d2bead74115181dc8
Tm Tm_3 9 154.002 8745f57ddf80d3d5e1b720d33bbda89b6e1ae3250d5d83d7959aeb2a89c4529e
Yb Yb_2 8 112.547 6fa045ce4d815884df6b61774186038865f190fa1b68f6f8de1383c1577a06a2
Lu Lu_3 9 155.066 6b7c0772c666b7ca3fde951e00bb5b2f86603bb32a31934a17817a701b3c43c7
Hf Hf_pv 10 220.361 12c128f063a5ef0f70b0d1beefb2ed91c2e7d71d3a792cdaf2d5c707b5573989
Ta Ta_pv 11 223.688 34873ac8c2d49e4154d4e7d00bb3276ce09c4b388390372faba7a391dc9503f4
Re Re 7 226.223 5dfe175cf00af25ae7a8a645cee85d2de3075dcdaf09a90f431360623e92dcc7
Os Os 8 228.022 f58402f92637e62e455f361840901395cdc72f1ef80947b1838e02b41a65ee13
Ir Ir 9 210.865 0a69f3cafc383b148c489dfeaea5751158e34fd33c12765869d0b909c700ba19
Pt Pt 10 230.277 e88a3de683b0a64cfe86ba77f58e43b4fe99dd34b38793a73b31defaf81470cd
Au Au 11 229.938 7762528fe5b672aecaf31844d8e7065f046d99ef239e8ab4ebe6d7c9f02be658
Hg Hg 12 233.196 afb494bd8e1ed00c7cdb25f2da37b0e7ee42bd3dd2d9bd696355b35fdce6f1ce
Tl Tl_d 13 237.04 b83f742dce2e29a4be03bb3149446e989cadbc9ae2441439a3d4792256c145af
Pb Pb_d 14 237.829 b775a6fe5e53fddebacadee36d390194f38d6678c021299e9962534b4916b7f5
Bi Bi_d 15 242.843 31d70db7bc0ac4d721195aa0f5635346047f15eeb98da2d95cfcd50c8483a9f0
Ac Ac 11 169.923 c2c5156980b33d9c9494c818f088b3f9947f7a543f993408b4ccd1b7862f5a68
Th Th 12 247.429 9d66836367366f2d9e7804933099a22aa1717f3e14685f33bc7d1bb74eb7cd50
Pa Pa 13 252.303 208dec367a56b75d48dd03b63b3015b1f7380715efd7085f8c87a7406980d558
U U 14 252.603 8673055713544a70af1ba313d9c47d013e12cb2c6297840b33c8c76af187e60d
Np Np 15 254.354 c6ae8ef12b9585ff7038cc5d8439a1535f4ff480b28bef41f34c13590c873a49
Pu Pu 16 254.444 f5dacacda78fbdc6d0d21c08aa2c57f6e7d268326a691d141abe0f1751a60e2e

LDA PAW potentials (2010)

Recommended potentials of the LDA PAW set (2010).

Standard potentials (LDA, 2010)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H 1 250.0 2e4ba9c0f5f203221c28eec6b7a0702dbde9551339d381c1be05e79a36cb057c
He He 2 477.779 d15040a50ff5de7d19d0b67fbc5a1a39ff1979cd8ba061b19b1cb027b6b1b901
Li Li_sv 3 498.387 e3ff7e282397bc97c65bb233d24bae2caa9a67b3505efe0c60ad40f4eeaa4d2f
Be Be 2 247.951 cc55b7392e42d0f665a4a1fd10e09399a006dbd79d4762236923ee34d37ecf75
B B 3 318.762 6b8e0256894ffe96602c5f80f5d5363cb61749b38f5d8780a043089f4540cb64
C C 4 400.0 718a5a5d44e09c43a3926633ab67c0c13fd592215b3ff89dba14212c9a737fd6
N N 5 400.0 027264f8ab4d833d4dc36eb406af6b33cbea6555404309a89b344d6d75bc3264
O O 6 400.0 72daf71309f3262f457d7d509a36844e83aac58bf7af705920cd827d46fcff97
F F 7 400.0 8121b3b4fb71fb95111bb2eef315d3c1c5d7824f221c8fb03e4dce1717f12ba2
Ne Ne 8 343.403 094320f1b8f32e3745c6faf956cf46821d398b277e404ad4b7ca4dd82ee7a28f
Na Na_pv 7 259.494 db74ea213df5b9b163c2b8ff6c6a71e5618a65148833a87476cef3352882d390
Mg Mg 2 210.674 c0b73bc5289796bd232fec75ff3a268c650393290ca2d536a5d4b6d0f3109339
Al Al 3 240.957 42053330e34cf4be5a180cda0f0ac8b49bf70367f9bc7a5e95b704626dec4213
Si Si 4 245.704 813aade8d7556478a138318a1b54ce2f88eca7e031fc006066720bc984f36595
P P 5 270.0 35c66c1c5570451a4c2b395cb12a772616affa536a044466104f566a34862691
S S 6 280.0 74df120637ebd8a07f93efcb73179560665287a9fab63a48362439f132606cf6
Cl Cl 7 280.0 b945ecc0c88caf18d0528ddd68f5b06e7cc9f8ff31f481922d028773da1005b4
Ar Ar 8 266.101 15ffe5a5c2fcd2ccc8a7bc5716fee8a7d5754a4dbb299930837879b323a97649
K K_sv 9 259.279 3ae4e2ea995c6554e26036f04d24be76322b69ba7e3d24fb49262131860bd857
Ca Ca_sv 10 266.727 e271ff527191cd3742867e3a1cf581acfc4c5d08cb5a37162eeabef2c6365db4
Sc Sc_sv 11 222.7 2c1e9fe1893bc5428413f2fc25d4642398dd145864a455748461388dc296196c
Ti Ti_sv 12 274.719 5877eeba4be7dc2e738419b472d85a243a720c11f4f7337fb7b95f06b9b81f92
V V_sv 13 263.722 96fd2669b86a43653dbe54359e6b8d1a55c18b60d7dd592c65ef5187c91351c7
Cr Cr_pv 12 265.753 0954f233100440fe04df3829a31ddec58fbfde4a7e5f15c270b1ad58ed20e1d5
Mn Mn_pv 13 269.944 ad11fda7583cbfd9836eff4cd59b4591d61f8b02a7012c059865db61d8e20326
Fe Fe 8 267.969 93e07e3915c1f9a5eade52825933615aff73cfa0a06f0b30864986a227b4d577
Co Co 9 268.056 1c6010e962b967a1c313b8c55adc5935c81453776e70df75da814df7ec7e25d1
Ni Ni 10 269.618 c2a07f895299d10347964d366c48e7586e4c4123a56569bdf25767b388d1d3b0
Cu Cu 11 273.298 93974aed9cb4f6b6075655e70416dcec9a274c40db2fa0f1a063869e34c05b8e
Zn Zn 12 276.847 efa2bf0428cdd5209810d54dfefe4e9cf459da921f590acd2cffc6814dcfbb5e
Ga Ga_d 13 282.829 7809184f4bc5e112202c2141928a06c18f802c7f745a9e3d92dc040c58d7dccc
Ge Ge_d 14 310.448 338bdf8e90cc6683c4e069ac81449c201a226e07656432dbe88c2ebcef68cf96
As As 5 208.87 157f87ad3118e08001945e503ddc4fadd8ba8c1ab4440d7b5b6ece824bb0ffab
Se Se 6 211.602 adb999fddd52bd1da25ff009ece71ee97d5815eb86b1f1d7f12d3a760b01127a
Br Br 7 216.224 9fd6088677c70a730f3fc5e3cae6c39d407236a9cc63a9fbde351b95e54b5901
Kr Kr 8 185.392 de984e4e24aa4317c4ae8822022589af19d64a8833de76cd53e892548615276a
Rb Rb_sv 9 220.215 e549149c750dcb3579b80689ed0ddc979bf7853442ff9f15b746aa675efe7f0f
Sr Sr_sv 10 226.327 0b060286452460fc304a449a41cede6b0fc8aee1376d38f6f9070a63fcb8ef41
Y Y_sv 11 211.836 7cf1743581ad6a31eefadcb6571a29c81978f225b150e4c6bee0068628e0941b
Zr Zr_sv 12 230.037 438a415be2a1b71d44dd810e4ec6cab2a21f9ee1e0d910a72022ef692221dba1
Nb Nb_sv 13 293.304 903d23d1873721bd4885a90b09cac2eb6240ceabe0083c48528a79dd6592f9b6
Mo Mo_sv 14 236.514 8309a49af1355ca6caa9ae907ad4f9f9d4ba4c5c7e467c81596b56c9996a8e21
Tc Tc_pv 13 228.636 df040e20cbce4cf928e3f81b139d94508050af39f8305bb4b4295ee7e57e1f54
Ru Ru_pv 14 230.359 41e533e988d8c7aa954ba99a5f46ededf65aa6d817b5f641e836b932f96737f8
Rh Rh_pv 15 271.355 a1d08c23bc6e26d94b5f29915d7f41218af02ca26ff4f57931c76beade3e0042
Pd Pd 10 250.832 118e5975542b6c2938fd37da99660f625a01068d8059a6951f3f28ba40208f0b
Ag Ag 11 249.752 b0e247b7a849bada5ecdf416c0cc226cf5c7b73a92734d36ec28006e5f16d688
Cd Cd 12 274.265 08407a6493132ba1f00c568847719c8d734c7a6a15f52cf2d59d85d36f4b760f
In In_d 13 239.196 57888bf4f4919459aa7b6de16c060741b6b81fe202eaf4e27b9aa8fefb42c5ab
Sn Sn_d 14 241.107 17f59b5943ba456b2134443a76f40f67e4eedb3fceb952d46803b37cd790a779
Sb Sb 5 172.301 1c277791eb8fe065598876d24d62d1b86f88a7a2e7dd8cfddbb01c23326beb5f
Te Te 6 175.144 b73f7e03c4719231e228560c14766920663eb271acacd364a193d3b27408a231
I I 7 175.712 9309eafcf2c0f3761533b202e95e74e1bf8f179f3312fce91dcca4f3c87f189e
Xe Xe 8 153.021 f44a3c4c1a7b839d8bc1d8e3e66393ac6b2e4b6150b6897f7271206fa2ec9808
Cs Cs_sv 9 220.727 3adb3da5e28ba5eabcf1a159fe0913c7c991c32c340552d0c3651cc999523c29
Ba Ba_sv 10 186.981 92331063c020eddf2251f730e8bb3b6f11a9a38f9e262f5f83175b3a64b55869
La La 11 219.044 660bbe40844342c39423a9cede2b0dbf6fa992e320880c3430d82e44f3db574a
Ce Ce 12 299.927 0fbe7ff4a36e1ac674915c2f228de594c0e9a5fcee95c9ef11a2cbbe2f2b4138
Hf Hf_pv 10 220.431 0ca2513852e546d8b7881b0368a58e9fd66820211550f7462f6749f5e63f1a1c
Ta Ta_pv 11 223.759 39a7bada911ae08db4ac526e92ed5daa5fdc5f0ce3276538168db4e928d4050e
Re Re 7 226.25 11107bb66edcc0afb4645c9b63f9d9d7c9329d05979ee2e3fd11c7a1e2f070ad
Os Os 8 228.023 c07c0f630230829688850c876be3482c281117f0e200c83193ed4315914c96f9
Ir Ir 9 210.837 7274d6924bd777c7532e3cd91f8c8753bcce56a24d4fd11a8334d5efdf206943
Pt Pt 10 230.228 dcad25be57e0ed8751910b2d452d89785f7d36f09838c89a9469acdefebb7776
Au Au 11 229.869 999db6abd9934e156b65cb1c7c0798a04768669b7c3c31acf8c6e06489e03f2b
Hg Hg 12 233.142 cf1f39138c55f4d14dda5c92b5bbb96789c3c0af77ecf9c2cb01ce9b7b702c1c
Tl Tl_d 13 237.001 66573040fd71622cba50157403716f5a88bf325939c53a6a1fcfee61991b12ec
Pb Pb_d 14 237.817 1e36a05588cc3d672cee2bcf12a8e38634d77d56cb69eeb9cd4b5ef207582815
Bi Bi_d 15 242.856 eb59ea47ebfefcb9b7f6b853480f291d456470a9eade710564ed4b86343a3999
Po Po_d 16 264.606 f46d6973e6f2b01620046e1c1ec53d3e993462cdcfdb5c3775b34da4257ad29a
At At 7 161.481 057fa614be36c3d5885eb33f18ad7e7476d4a16b3fa4fd2e874e85122b1ee7a8
Rn Rn 8 152.086 46aec75c7bd09fca2b23a75fe381a0e09c362730e34226dd141d6780128c3f14
Fr Fr_sv 9 214.489 5885fd654092224a7f0edad221d993423395901a5d939d03368bc647f213fea2
Ra Ra_sv 10 237.216 9ad6014856b917e53f05f53ef759844b7f5d32b12b77608f574b6a90c0eca918
Ac Ac 11 170.048 2c44b92856f99588d2bc38791cf6ef6d4040b5d33d5c2cfa55ee1cdf21192f10
Th Th 12 247.389 5c62d126a39182f2c78e3849d6117cc4da51de27d11a63678b93d843c168262b
Pa Pa 13 252.31 8c4ebf22e15840962fe1bfc9b201021a71c35408554153d5f7cbf89f79769763
U U 14 252.603 0853890b88f4e1edb5150b4d949815f61f019d014c086b8c2ebaa9a6d1c14ab0
Np Np 15 254.349 0e7e4ece203168ef5215eaff48001caca4e826ec6fc0777b8a6fd435fa865685
Pu Pu 16 254.436 b84069019bf5c5bfc40995816787f6c45026c518f2e8fa2ba559094ab2e81a1a
GW potentials (LDA, 2010)
Element Potential Number of valence electrons ENMAX [eV] SHA256
H H_GW 1 400.725 fc7c881cf20824c21b14451cd087eb252b4222c50310055e7abf827511231272
He He_GW 2 404.806 8054777f91d238f5ba10a460b47659124723959086445d16e027c4979f3be67e
Li Li_sv_GW 3 433.253 332e316ce847e0e65ad73c04bd15287ca8d42d61b4ef99d3b83494c1483d3f08
B B_GW 3 318.762 8f56b9c5bad0b8176abacb92ba618d48298c318f30f651fa327c54f8ad5505f0
C C_GW 4 413.992 aaa5cc33ed83cc1733ff8c488775f24649ad685442fdf704d03d234aa1b54b67
N N_GW 5 420.681 909a5ac6fbb345d9403fffcfab6c757be89732cd94d4e58dc8e3f92b63341ec8
O O_GW 6 414.315 5a6ff9b7ad9314029cd0422799efe8ac52492388a43e2ae192c2a9bdc666b0e9
F F_GW 7 487.335 a1ca0f66d31bff36a40412d841ca1611b9490e20e8cc4f921587d1ebe6fc341c
Ne Ne_GW 8 400.0 fd24fc74e74ccc63f1c1b1420318433d1c9b83b3fcc9d3003edc27ce6ee540e0
Na Na_sv_GW 9 260.372 bc66531379f9d26bcedc721d9a10072fa62f051b7fcd5a747bd90821f8143af4
Mg Mg_sv_GW 10 473.54 3c6c807ee7b69d309c9c83678f5e4f9cd7f7698c02e4dd9135edf51503042822
Ar Ar_GW 8 266.101 51dea257b9fb783cd460bbb724002ed21b155110c2ea0b465f1b37fa436d438c
Ti Ti_sv_GW 12 312.205 c872a9ea7471fefe862924e73814dee2b5f258534f0ffbf4c47231ec3062f720
Mn Mn_sv_GW 15 357.618 819ca64d0bf3dbea22c0af06b68b5083070f41140a3c4275e78e6042c77c9c80
Fe Fe_sv_GW 16 402.658 a789b4ed1f482cb5a8ee9d74b5da6c5d50f724ef106c153e9d2f0b9803c83717
Co Co_sv_GW 17 363.483 594924fa7dfb6b4fe00c17faee531985c6c7113c5ca4f57ed26706ed927f7bdf
Ni Ni_sv_GW 18 485.721 b1aae5bada76bc31aaace08e4bccc659ff946e851b19e400dbba39b75ae2984f
Zn Zn_sv_GW 20 499.462 8309479231e8bf155c6dcd0831abb8deddea4ee144ab2e5377419c8f407a8404
Ga Ga_d_GW 13 369.987 3a40543f6be96085f618cc0a13f89bbc962567b24035be781d43780edb33be98
Ge Ge_d_GW 14 310.448 93afe74f7909caa8ab652f62a0153015cc72644a91b5c0a4dbda5397386739ac
As As_GW 5 208.87 47f5202e3dc7b557897191eeffb76bff2b608a86e53bdfbf0861387d2c882d41
Se Se_GW 6 211.602 bda826e9a2c6db1529e7070e022da052a2b4f178d523a1cda725debb0aa29b3a
Kr Kr_GW 8 185.392 a17c8cc637e6155dd5eca1aaad7f2aed5f56ada17c1aec31e9e32307685a0cf0
Zr Zr_sv_GW 12 307.802 0029492522e33bc90bcf5861aca55de8a173c2d5d0d24a4a59e18e5d2e527f6f
Cd Cd_sv_GW 20 650.91 7b7e8f5d400923ee269d2fdf28fb6c3e69c8b33bac1e53e6c832b72f53e4f50b
In In_d_GW 13 278.582 e3ee724e9bc492c3ebcb4284b69275e87ce2062e80ca47dc4b9e1db78f63c993
Sb Sb_d_GW 15 263.147 3231d287f18e5fd563eda3f2752573cdf06a317c549c1fbfaab3cfcc205d7ef6
Te Te_GW 6 175.144 66436890ddca73b31a80ed47a4421d808ca497327557e14ac550c13c62c1a58e
Xe Xe_GW 8 179.528 4059fcf9ba25903a11741ce06a830a998aebafcbdc858df72d285908009ebd9b
Hf Hf_sv_GW 12 296.646 3d3e8be03449c76f3e05d2023b4ec20f0dc67911d247839efcbdd8c944716f78
Pb Pb_d_GW 14 237.793 d7d46576bd9d204e1c7c4a10681cbbae91dfe358c94220caf243f71fdfde7356
Bi Bi_d_GW 15 242.856 6066b3e9e6288b46fd6181286ce87c3e3872b7f0b6c78ed1ee35c741168b785b

Ultrasoft PW91 pseudopotentials (2002)

Recommended potentials of the ultrasoft PW91 set (2002).

Standard potentials (ultrasoft PW91, 2002)
Element Potential Number of valence electrons ENMAX [eV] SHA256
Be Be 2 251.408 16f3ae129676207e82f127a1d8bddc63ba27ae2ce1d4950c2c9f67dde3cc3328
B B 3 257.17 b679ae08b589dea985a73ff91e53fa54ca34830cd255a2ee3f8d217ae46ccdfa
C C 4 286.744 3512dd18c0a818d03ad9d8a44b0fda5b7b8718c051ea9b8c353290555a5ad182
N N 5 348.097 7272c327b43a5eac9088d7b9452c29328261455174bc7ad4d2306d193305e62e
O O 6 395.994 636c9e5ded8b2fad1d778bea538d24638a6c8c5daba03008384631302c38a444
F F 7 424.865 f1ff6e50ad2efc789c3c1b418317cfb9dbfdd1f57141354ffa0458fac7f10cc1
Ne Ne 8 359.508 cda1368710cc1c6de1f0aeaf122eb83c1a37c4be4b3242dae9c60e9251e42485
Na Na_pv 7 300.769 c9735cb9de239e0db8ac25d766fd67bd0a0bae5f13904d9b9eb5966166014088
Mg Mg 2 106.148 9cb57e6322e2c5602f9dfe4a05b7ca63b858a9da5e4e7a2fd890bf0bc3f798b5
Al Al 3 129.208 6444f3fa776cc29ebe5768bdb3ffe30d0340149ddb5b8c45d0165a4733a20eba
Si Si 4 150.615 8aed2850974fce703c37bbe6bd1d88e654d0690bb1efdffe6a2ce56d9ac0dbae
P P 5 173.498 6755d276fa4a8dc91335571e2aa7d24e2c1f474f9eb116a73e818a7c4aa4b3b5
S S 6 197.97 ce01ddb47974d9c251e81f8eb2218248b65f484ac6218716147b0b9c95473e1a
Cl Cl 7 219.471 984275fa1e9f782d453dae9c41080edabf34ebb6f101704bb76d954b4d586ed9
Ar Ar 8 215.808 b04368d75c367f66660bcb14171f334c3c86fe424ce1f3bdad59570d8f84a9cd
Fe Fe 8 237.51 3475cbf13b11cc4191584744b9ad6d486100a4aaa5add214922a3ca04c2e3f57
Co Co 9 236.473 c532a29e3676ab83cef0d626e953121aa782c2b6c24bf4a2b410f980ce4e5e93
Ni Ni 10 241.622 d4e14a73fda43cb25533666c1cbc16138802eb19b7f29cd6338c4a814eac547d
Cu Cu 11 233.729 57b6e6ea411d38bcb88a5e69448788a02248e17c77d12f0c911d917312779143
Zn Zn 12 209.545 3f47570d3feb732365addd31b0106024ccc818e9fcb6b9d347ee25c6ecf80d55
Ga Ga_d 13 213.598 8806e3c0941628ebf0b3b7ebb0048d6cbac1cdb1c6f699b374676616a15ad4cd
As As 5 144.302 f1f31ed7e27cdca060c1568ca35f7fe9b3d9ea95e640bcb3bcfe433f53a24628
Se Se 6 155.175 ad4b67b94fe925f0f9ef520fbe51b7101bb1cff1d4fdfd8c56b8c16885632e34
Br Br 7 165.786 35f2d1ae9926abda3aed9ea8de29420a3d7ca79948f1c920f1fa1ade57be20fc
Kr Kr 8 167.754 6a2e0042b230449b0617c0c4714e9c98a06080e69ea62961428e72edf3f5f37f
Pd Pd 10 199.02 8f0635dba4942adf71c2a4b88de4fa70cafe9048d312f1017677f3962966ca56
Ag Ag 11 180.67 176a4219f4328bc9d2326d959eba66efff5ed5e6880528afc25395f789eddb8d
Cd Cd 12 167.929 3eba62012ee546e38846b61a05aaf48e8abac9ae35295437428e11474dd856e9
In In_d 13 151.604 93949919acfeaf152d7496a23d661e07b8cd1de48319d13e7a2322853e25f1fb
Sn Sn_d 14 175.467 d6d63739ee6c7a84de3a8c0c2330804e48aa5ee132f359bc38663165b09277ea
Sb Sb 5 106.59 749a2ef7770de4646f620e8351e231509dcf4df430642725eeb8728acc961537
Te Te 6 114.902 c308bdc479abdf7e7ee163dd7cfc0ad3547d70c66ecff8348f6f92e4023dafa7
I I 7 122.175 26562b0cb81ef8e74f230d4a6fbfb3c60f72a4ffe8bce2084e9a08cd9f4affd1
Xe Xe 8 124.672 89af906428b1fc12c6025b2fc22b16d35113331999fe1f3e2b9a5210d3b454e6
Re Re 7 193.873 456bbd113db8dfb922b8ef16bbce07f54ca6f7cc87cc4a6557259c450fd9ca5f
Os Os 8 201.569 80d32b1abb9f39a5e6e0e6e34c130ecd8457f63eefe48a4b59706fabb5b0924d
Ir Ir 9 198.27 3175c62ca2c2a988e222eee79925a90b1f72ffdae5090807df142a1a7c239d79
Pt Pt 10 191.44 c47f800a628c382e2cf95fc883a460486191fc412d7351f3473b23ca722e305f
Au Au 11 179.77 28ad5132b85cb0002bde72bbf08bdf0b4b49fc996eb2a74eca6ad04ebce9eea5
Hg Hg 12 159.06 6ffe877219b9d1b6a26ff2e92e30d6387e101b090b30de7fbf069e4a54d9623b
Tl Tl_d 13 177.536 bb712594067be437217ef881fd727bef178cc3474fdd805456805d89fbcaaf42
Pb Pb_d 14 144.354 7d477fea20814d916e3a0778c0286a9ce5f73c6fbdf7ddbde6cbab7469a8d2cf

Ultrasoft LDA pseudopotentials (2002)

Recommended potentials of the ultrasoft LDA set (2002).

Standard potentials (ultrasoft LDA, 2002)
Element Potential Number of valence electrons ENMAX [eV] SHA256
Be Be 2 251.805 24ac8ad652d96c27e026c88ca7ab4de43fb08c9340d081191b2eb6b5479020e4
B B 3 257.148 77de9136c31992ac1479a907a566fd41caf2b4c109a44fb1eec6b631de81c278
C C 4 286.567 0f0fd66a59d90cd2bf4d5ca415ec0578a849039dba1bd5bad289712a3d04c3da
N N 5 347.853 f8c8be47062481b7a70afb3a5594fe68f4b5792d50aacee4c00fbd5786719e61
O O 6 395.7 a8c80c8e40d0e30008e5b3b9e9e1e5fc0b8fc9c2394915cffce5a0290cec92a2
F F 7 424.54 5a2c14a70ca99b9964d7fad1668c6002e2cf6435de8adc55268701d671140b83
Ne Ne 8 359.508 74a339e2bc96aa55c63918236f25492a2658ce511f8f010f449971fb5bc485f7
Na Na_pv 7 216.702 6fda60c546414343d9845e5a27d0beb0efccb20414ae22e3b14bdafc12a2d4db
Mg Mg 2 106.255 edc20623096624a252d9e52d1fe1a8480bb6d2d450411f5e1ecb01af6689974e
Al Al 3 129.206 084fbcfb67128852321dae05485554fb659f408028c9826c4b956cfe92c7c13f
Si Si 4 150.544 f23dee4dc8820e57b6b11a4f4a6e5a717c90d941baf23dabebbd1f287a88ed8e
P P 5 173.366 ae6d3724974662b341f31ae1a983dd317857a2382058ad13d3d1cbe66baea5d0
S S 6 197.787 53109f9400002ef488c2a0c89f4209f1fd25aec281112b23ab307b9c28dd9179
Cl Cl 7 219.242 abe13029a41ca1e9cd3d406cbfcc4505a816429727a3c7ea5d95967b7eccf7fe
Ar Ar 8 215.808 31fa16a369063a28634ae78d8a3a487aa5b1f9bc4318ff8c08b9cff2daf0d56d
Mn Mn_pv 13 227.24 1618f147045cbe3ca38013d27c113ae7b1211dc3847e3ae22917bc287fa400da
Fe Fe 8 237.587 5b628eb2e570b75bc97482b9c183346b1c552c4e0fe40108fd598e1801dc906e
Co Co 9 236.542 db7f74553d6db5394a6bca8d4f32e63085f542585edae644d2b7289be9a897c5
Ni Ni 10 241.683 c7de10eb38fb0b98c150ec3b0e20b8778a23e8901ce8f47b762d98073d632745
Cu Cu 11 233.781 947d910dd1e69dafde714f68125c410df2dfd5062e374ac13b2499c4e03c76ea
Zn Zn 12 209.61 d8c0eb769b1ea3bd880342546c1d3cc9aab487f943843252e3025ead812d78db
Ga Ga_d 13 213.675 3eca9d40d94e8482e0b77a1c8a398c7290bca9b5d53c375e234e7cec0a43cbff
As As 5 144.267 5f0109deecd61afc7b6ced9cc81d3e510bf84853e463eea3b0bb57fee5c8f23f
Se Se 6 155.091 398b1ef4b1b56c5d3fede0d0dbec280389d8e129341ccca021e026bfb8633001
Br Br 7 165.656 90bbf45b72d877fd6f9e712c3deb313fd5c2ac88273b9ec50684b54819d55e29
Kr Kr 8 167.754 6a2e0042b230449b0617c0c4714e9c98a06080e69ea62961428e72edf3f5f37f
Pd Pd 10 198.955 d7be8eedea2e62ba350229f69eeab114d1b830a6de22237b8794b3381b385db7
Ag Ag 11 180.602 f518a64eda66e4f1be523dec71de722e95060a35b80e8aec1d939d64e1f2ee1a
Cd Cd 12 167.891 5dd6ce89ca1f9c3f3b14f9be853bd26e780f857c261f0dc772e7ab27020f5b52
In In_d 13 151.593 ea536b4deea188e9e6cea61aa95fc7de91781769aa32fe2e8d5ed4fa67ba6bd5
Sn Sn_d 14 175.475 b808296771dfe6ca641b3185ceda95db662baede814ea132a2bf75a9e98d3934
Sb Sb 5 106.592 303104a627f77d98a12c73c2ab7a6b9efee2c57ec2a72fa4bdd22be27c342498
Te Te 6 114.866 656133ee5a22229880d3465073d664d8fc18dec8371ef0ec67de26c741cb6786
I I 7 122.098 49c51eae6aa3d72c92f0a897a86ea8ee1ce02cf9aa9bc36ced0d3e83c3684eab
Xe Xe 8 124.672 89af906428b1fc12c6025b2fc22b16d35113331999fe1f3e2b9a5210d3b454e6
Re Re 7 193.9 d9057803b9c1966ff75dc2c4920aebb6129cab2538c688d34c35cdd2fd8e7e26
Os Os 8 201.567 c7f1d7097a289c6278b7aa85a3a63eae71b6d082c760e09aed0fc6aaf0cb7209
Ir Ir 9 198.239 ea099cc86e235ced259637af6817d2fe7981566e3ae3c59798507b0644d851d9
Pt Pt 10 191.383 91e343253c6bfe3bbb19f501dc7c2ca100a53f6fd6e191545c41e545ac2b6da3
Au Au 11 179.692 8a4e983569dd0723c631a80f068c4b873ef2e5d33523e13c3b517015841827b5
Hg Hg 12 158.977 4292e64900be4ab4df6c4129ea35517add80553a613020169100bc615f5cc212
Tl Tl_d 13 177.499 3f3a9487086784fd39ea96843123a6d837c60c6e58522878703cd1036fba0d4f
Pb Pb_d 14 144.342 e56bc8e5174adb01ea95d3eaa027d3082138c3981544fed54c47078077da27ad
Bi Bi_d 15 242.856 e4f213cf98440465dd36c52130bb38e5e6a358320d2949ed3a90633172db693e

Verifying a POTCAR file with its SHA256 checksum

Each table lists the SHA256 checksum of the recommended POTCAR file. Click on a shortened checksum to display all 64 characters. The checksum is the SHA256 hash of the file after removing all lines that contain COPYR, MD5, or SHA256. Newer POTCAR files store this value in a SHA256 line:

grep SHA256 POTCAR

For any single-element POTCAR file, including older files without a SHA256 line, compute it with

grep -v -e COPYR -e MD5 -e SHA256 POTCAR | sha256sum

Related tags and articles

Files: POTCAR

Tags: ENMAX

Choosing pseudopotentials, Available pseudopotentials, Preparing a POTCAR

References