Choosing pseudopotentials
Several pseudopotential variants labeled by suffixes exist for many elements. When making a choice, it is necessary to balance computational cost, accuracy, and transferability. The recommended PAW potentials are a good default choice when you assemble the POTCAR file.
- To set up a minimal working example of your calculation, follow preparing a POTCAR.
- Try to create a smaller test calculation and perform your own tests to confirm if the quantity of interest is sensitive to the choice of the pseudopotential. It might be possible to opt for a computationally cheaper POTCAR and gain performance. On the other hand, it could be necessary to opt for a computationally demanding setup to obtain correct results.
- With the aspects described in the next section in mind, carefully look over the recommendations for each group in the periodic table.
Aspects to refine the choice of pseudopotentials
Aspect 1: The bond lengths and the valency of the ions.
- Short bonds will require harder potentials, and semicore states might have to be treated as valence for certain chemical bonding. For some elements, variants for specific valency exist; for example, the suffix _2 or _3 can be used to describe fixed divalent or trivalent Lanthanides.
Aspect 2: The physical or chemical property of interest.
- If you are only interested in a rough structure optimization, soft potentials (_s) with minimal valency may suffice. This approach might also work for phonon calculations that rely on large supercells.
- On the other hand, when optimizing a magnetic structure, it may be necessary to include semicore states in the valence (_pv and _sv).
- For the computation of optical properties, it is crucial to use GW potentials.
Aspect 3: The method or algorithm used in your calculation.
- For any calculation involving unoccupied states significantly above the Fermi energy, the _GW variants of potentials are superior and should be used. Particularly, all kinds of calculations within many-body perturbation theory need a high number of empty bands. Therefore, when GW, BSE, etc. is performed, the GW potentials should be used throughout the workflow.
- Hartree-Fock and hybrid calculations should not be performed with soft potentials (_s). Moreover, any calculations where you switch the exchange-correlation functional should not be performed with soft potentials (_s).
- For standard DFT-ground-state calculations, using _GW or _h potentials is usually unnecessary unless, e.g., the property of interest or geometry of the structure demands it.
Recommendations and advice
Recommended PAW potentials
- Valid since October 2026. The SHA256 checksums and the previous recommendations are listed on recommended pseudopotentials.
- 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 030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6He He 2 478.896 767818bb8a862153b2ebc238b4abd4bed99a882bbb8e6a4800cddfa4f1a760c3Li Li_sv 3 499.034 7e51fe1804c037e1dccc81a9c376d94d693a7559600c847f4b41960edb8ab895Be Be_sv 4 308.768 95d73059eaef0de9a2d42225277cca956d5b2c38504d1b500b1a4c08b9931b7aB B 3 318.614 a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97C C 4 400.0 253f7b50bb8d59471dbedb8285d89021f4a42ed1a2c5d38a03a736e69125dd95N N 5 400.0 e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7O O 6 400.0 818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddfF F 7 400.0 53c630871ac675939349fc2b976745ee17808dedc90b5bdde026bc81f0faf456Ne Ne 8 343.606 7551ec1d38f079f813f98269ad695dc650bd9c34a5dedf814d6a76328defc8c0Na Na_pv 7 259.561 6a2f546d9e11350984debacf3dc457d8cffc0868e817d445faca461816a32b94Mg Mg_pv 8 403.929 f474ac0dd33840b9ae76c01d57fea79fdf77cdfbb07d5ade72c65f83c709b62bAl Al 3 240.3 17880443556af62b473fe41b62a467bd001ad55d2cabe504a3f22e34d4e9db96Si Si 4 245.345 79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bbP P 5 255.04 df60c54a93efe35c9e85ae94c010c75e9f6960a95d5595d7cdba4096d109af88S S 6 258.689 0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132Cl Cl 7 262.472 9f1b6e6ed4247ac726a768b330d26d7667cc3c95a39ff49c1d064c2d9dcce931Ar Ar 8 266.408 94ccc759e5215f718956dfe5fb43b4f2f2ae700f97accfbf846e1c2491cbae56K K_sv 9 259.264 bf8373ef592e31d27efa2dcc68371be6d6a25ce4db6c2ffaf9e92c44050ba21aCa Ca_sv 10 266.622 a47365830e737f14e0e6c5cf1ed81b94e081eecf0a33df105380881bc9da05d5Sc Sc_sv 11 222.66 9aad5a0618293b7e22b0823afd8bf80ef5c5e525eb8618ba91672918e18a06faTi Ti_sv 12 274.61 4d747badb5a5ea28d858fbac70885b3f8929d6fd9e5b0dbe1ecb9878dc164da1V V_sv 13 263.673 5c2e894a17530853db616eb76e59147e643e0698a6c55875a3dffd96a7885e93Cr Cr_pv 12 265.681 c9a7df34d3cdbacf1090e328ef39c0b420964e11c23f63548d1ac9dd218cdba0Mn Mn_pv 13 269.864 c79df11ab18a0e3347296df6ded47bb5f18b2e4fbd621d0b5280d2eae24c30a0Fe Fe_pv 14 293.238 5d22e414b1f82158bf2c7ecb8b97b28fd0923e48cadc1c3bf74d524558f5dd32Co Co_pv 15 271.042 3976ceda5ffbe51ec93a685baffd6f73dbb9ab174e5bb5a29ab07fb1a961362fNi Ni_pv 16 367.986 368cd815a19284a5fda64519f43fef792dad8376deb9e2da41aae78b997dc50eCu Cu_pv 17 368.648 cb7b504e2ea725fe1f25c85a9ac77d4012ce94cd394135b722c4e25ec297f1cbZn Zn 12 276.723 501fddbd8274dd8e9725d4f3de27861d7f1e553a7e18441bc79fed8f346e7f23Ga Ga_d 13 282.691 a60ddf36e14f00ea098d9e3914b3745f1b7105e68786148f49ae384e44b4226cGe Ge_d 14 310.294 944b26c40d2d7c4f4eb1ff3a2e8dbfdd7129146276cd341854bfd5c0e57780edAs As 5 208.702 bc8fb55b00baa90d383a523722e1771deb40ea3f17a5ce25913641995975acadSe Se 6 211.555 eabb916e6b4c819dc065ce039373bc328651da483898f08fb9e49c498452bf12Br Br 7 216.285 96a73d2954943bbee26f4990d676cc6c3bf44b8dd2c75cd4b3b825d8403f0103Kr Kr 8 185.331 6b89d4ab453c74a018c642cd8d7c9a2bec7c33c7e53fbff7492fc5bbd2c9051eRb Rb_sv 9 220.112 06c38fe1ec7709d96d3959f5f2c66fec330a93b52b042a8fb2dfe6a3a3fb06c1Sr Sr_sv 10 229.353 a8389d3481648516ee67182ee030b298d280b37e29cbbf2d8595f040d757c710Y Y_sv 11 202.626 5e7f7496c6fa99024fec326bcd60dcee8ff7e886f9613d31da35c685a538a036Zr Zr_sv 12 229.898 25aed69cb10325f9d37c5c68912b61a17387d1f8e4f1d804860ffa10c8a4bf76Nb Nb_sv 13 293.235 0e8fc07c9fcd1164cf2ade22d0399fd28f85e91cd773dfa6cf24839a48c95e24Mo Mo_sv 14 242.676 2731df97e41766cc617548c5a8267718fdef1f509ac6bafa01e745abea2bdfaaTc Tc_pv 13 263.523 55d1e894bb6e22d412434369d62e29007ee0956d7c4b4ca346dcdb73d72337c9Ru Ru_pv 14 240.049 539bee49bb4e63d8933d8244c4f66bec34c4e5cbe2759ec5d366ad1017752494Rh Rh_pv 15 247.408 25b11608b0d10a93adcc8487bc062d7eb8aeda443ca523c31dcc1b5e75119ef1Pd Pd 10 250.925 dd6f6f02930356371984e2b707ff5e456046761dc76b07c1eba30abd15eb3c39Ag Ag 11 249.844 6550cfa3543261e132c169e1b98a529204624d72be14e2da2e0242bcb74a174dCd Cd 12 274.336 8b7ca71966beae5276c8bb910adb3ecc013a3354c27473914c94cd54c83be4f7In In_d 13 239.211 bef4eefb233e1f458c7ef2e09e39e7114bb5a6a38c7ac356915527764429c513Sn Sn_d 14 241.083 385b269c1887fa92a2bd1b595c4ea1490c7eb92f9f3d87257729a4a813cde741Sb Sb 5 172.069 8a1325a3afd8ca988779475cff04188eb880a428d1acb53275fe456fa3b784fcTe Te 6 174.982 e13b0861f25acb1fe6cdc17458a3647985498b67a429eb77ddc1eac05a1775b1I I 7 175.647 e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799Xe Xe 8 153.118 0fedc89779a923d47e9d6aa157eb38643e5b5fcb9bd25be590e674fc5558856fCs Cs_sv 9 220.318 0e16bce67778f8d3e6a1e8d49098acae95c0f8d441dd09aee70633bcf454619dBa Ba_sv 10 187.181 db99e82e473f9273fc04f241d4a23dc413358649e2d1724098d22351b75b003bLa La 11 219.292 b7aad99517e50aeb53363b20a29bb0dfa896544080812fb23322f071df953199Ce Ce 12 273.042 00bd3101dba980d69718c826e9aff48526de61f93249f80fb0d1cde9afca69b7Pr Pr_3 11 181.719 1f34829ef8198f227f69744ad20432c4333a2c57e1e3a92085a7942d0c5410b2Nd Nd_3 11 182.619 90782177844a5d17e05a83442c3981b109958f4399d5595472847236a982ac31Pm Pm_3 11 176.959 a7c628ef8fc61a07ee1244fbfdc1de98b09414ca023e27e867dc525d2a1c6e0dSm Sm_3 11 177.087 91a28f2e47d9248b0b426598ba2f0c47b5a650c4de6b6d4d265fd2ea27a92672Eu Eu_3 9 129.057 5daef6a895609ebb12f1cc97033c0c0303401411a2700c0f7acd4412d5535120Gd Gd_3 9 154.332 4d33fabb007f9b1608b9a374deb97e649d50589f33c0a3b7c50fceff3d5a131aTb Tb_3 9 155.613 005c1c8a9cc23db6bda9eb587441580de7868610a9c07496b552934c61722838Dy Dy_3 9 155.713 d1221e5cb31116b1c3a1ed9166184784c35b5d689d241db1502ab87fd3612669Ho Ho_3 9 154.137 167de0d5ddb2b359bdea3409da8d736f8111514851114f0e95eefb5adda034cbEr Er_3 9 155.037 13ccedc37aac4ee531880ba6a6cef52f3f4eebb465d5e17e8d6864742c4f7e0dTm Tm_3 9 149.221 0c8a8bd35a525f2c5a5f5c8e20e9294154d98ebabfbaa9e661ee0d0d7e3efd67Yb Yb_3 9 188.359 025324003a0fe09eac3a365f5ef8c2d577a664859a396422bb5bf4f76567f186Lu Lu_3 9 154.992 fe1f8b446106b829a34406137eadf9babd792fb03d1986447d054dbaf8059d6cHf Hf_pv 10 220.334 326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3deTa Ta_pv 11 223.667 00d0a14a36c127416459414afb8617d9754996fffa60a2465888e660b20a452fW W_sv 14 223.057 931c2d770f65867ef30f3db3421922900fc0890ebac5c3e12f63b6a2064023d7Re Re_pv 13 226.216 9136fabd3a1e35b9fb4b1f356ef358c338d3d4e46f3e96ab15e45974af27d0c0Os Os_pv 14 228.022 df2e3ef880fc2502babe687ce20ec2e4b82fab5eb8dd3b5c0a23d3b7861e7a8bIr Ir 9 210.864 7c6af8d4d487b237782eb51e6f62977b27a1da78c3c96acd1cebefd6c308f120Pt Pt 10 230.283 3ed90460adef76debcff1cfb73ee1349b515b1a3db03439735b44de3a8db7dc8Au Au 11 229.943 d0044ae04e2bdce24051b198fc5c053d722a5bc6fe3c3b100514a13fc5d2db88Hg Hg 12 233.204 b58054e5facb8a6c456f8fea289fc655b681c0fa06131ba074282c377c596e89Tl Tl_d 13 237.053 114f54bd8cac727af4c1a2dcc375cc6f82ae0f808e1efd36f54552a740d0afebPb Pb_d 14 237.835 fb885b08f0fba73a15f6a6b0e39bd200c13ec96ef97cf3ecd8e63bade5137abdBi Bi_d 15 242.839 572e7eac3f9482ff025db24f2820381a7a3856069fa85913dc654793f618f69aPo Po_d 16 264.565 589bb7cf7db41d81724fa452df1c3d870736441cf2fe2863a84270f4db2d0320At At 7 161.43 324a31b576a03b2f68d883a08822bc631d1aee72d359804fa17db26f45fb52bbRn Rn 8 151.497 1082a7f1e478858715023a6a817d2c8d5512517dec9bddb12f27eca6306ec2ccFr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057eRa Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408aTh Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3cAm Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28Cm 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 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afbHe He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdcBe Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8O O_GW 6 414.635 2b614cd3340df54c910a3c8abd871d766b0eea99eca8b86b7ece01b5a9a5d010F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572fSi Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defeS S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8dK K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593aTi Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bbV V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9cFe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97fCo Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73eRb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9bY Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311bRu Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fffSb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653bTe Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014dXe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8cLa La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40fTa Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75eRe Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62cOs Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9ePt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31daAu Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bdHg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607bTl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905aPo Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bcRn 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].
Mind: Unless the utmost accuracy is required, it is usually not worth paying the extra computational cost required for the hard GW potentials recommended in the following list, compared to their standard counterparts at the beginning of this section for DFT calculations.
Reference potentials (PBE, potpaw.64) Element Potential Number of valence electrons ENMAX [eV] SHA256 H H_GW 1 300.0 cecc88617a3d1ece9865646f5d462fc0f44fd1f68d6f2eb08f18a2e421902afbHe He_GW 2 405.78 3abac926d96e91498f3915cb010d0fbb15fe9ea31a649aacf98be39d0884cf70Li Li_sv_GW 3 433.699 24a6ace15a582615486b36ce4dc781b048409f4015b7684ed1273ae395fa2fdcBe Be_sv_GW 4 537.454 4ac13263effdfbf8567aff42620b9eb789ca00a24a351e5a5b8d80a6ab5e64c1B B_GW 3 318.614 a4b5e5e985f5a726f35ea1d23ad59d2d4ec7294174123b4c1d0a48ded75b3fb0C C_GW 4 413.992 2c64eee1059aeb37bcbfbbf93191b6229a866e6b7fb7be04c2badc02647cde23N N_GW 5 420.902 fd1d2aa6ab9491c135f685514eb348746c96945cd88f417c2825c3c063d62dd8O O_h_GW 6 765.519 5aab061cd1e6d8be57f97298e2e1a633e505f31c8afd86fc1a9bfaa822841ed3F F_GW 7 487.698 a4be5be7c2e94ecbdd74e103f102d884b83cc3f3bf5f2c60c72fa35846851376Ne Ne_GW 8 432.275 24bbdc70585e53a2d4956a24e596f0e7d549dd5b0be85c0aa9e23b1c49353346Na Na_sv_GW 9 372.853 7aca660ab3bfaee19d1ee7a682571aefe7e2df9c5a478cbc4ca048f133583603Mg Mg_sv_GW 10 429.893 3d7dd7d103e51042f54bea7dffe451be5afac3a648aa2ddcaeb8bc821b8c3576Al Al_GW 3 240.3 340b504c3c11f57d3bd400468f3c14d144ec6703ac9df1e1823cdb33bbb9572fSi Si_GW 4 245.345 9ee269d4247e69d62ab9db642b0c3f6e4981ddd1f39659ad08dec53e20e43eb1P P_GW 5 255.04 715c28f2291d37b61637ce89646c59f66f71c8b8d8bfba631e5feb9f7b42defeS S_GW 6 258.689 357db9cfb0783579b2eebe03197c2d807131fea8ea663b1fcfb6ce2fa75af011Cl Cl_GW 7 262.472 3ef3b3169d6a9a89979f58b4cf17d927a58518fc660d8883d88cacaee8175441Ar Ar_GW 8 290.599 4c3f3b41307debedf93a1e76f65a2d036cfa80cb500213cd8b7b5b04126a4e8dK K_sv_GW 9 248.998 334d3cf95e5a5f44cee5d186a83096c7fa02211530a94906e538c6dca24fa3e9Ca Ca_sv_GW 10 281.43 794d368041d09e4c77b6ad1bd2194450dde977911daca45ca6d80909dee9b104Sc Sc_sv_GW 11 378.961 ce80c5f4e9d16e2174b4f1f6e46b114d5d0a6f27a4aea746c77b20fdb4d9593aTi Ti_sv_GW 12 383.774 bc8c8b611bf5093f7476641dd80d2b9366b0330de2e12da634db21ba9f3c31bbV V_sv_GW 13 382.321 41bcff099a0883204b254cc08ab982fe9261160da7adec280601b96aae9ee775Cr Cr_sv_GW 14 384.932 8f61d75510cbe5e623c3ded9b36ba5aa3ed6aa6a84a801f017adffaec5a60f48Mn Mn_sv_GW 15 384.627 250950056eb296dd90adc7bc1c1f2df8e726698383669a22ce11edb1aabf8f9cFe Fe_sv_GW 16 387.837 dd1a6000f897157d384ed90b7d3deb255154e6a908c5f356ab45dad893c1f97fCo Co_sv_GW 17 387.491 bad165766a21cefff03aa6a39ebd471d7bd1852adf7ffa93f1f2cdeb950e25d8Ni Ni_sv_GW 18 389.645 3e725aa3807486c40b4e4ac82bbc66f7191b9ca28537f10b6668cb5248bc1903Cu Cu_sv_GW 19 467.331 8f63d71376358af48cdac2a0eedffce159c56fa972f5f5c0c0e4ffa960f7cf25Zn Zn_sv_GW 20 401.665 9249ea05532f79e103e6562274db6eb7477bef92a6b616f8b943b9d97389b6d0Ga Ga_d_GW 13 404.602 72eeb6f2500a02e7038ef19f29b9a1bd3c929a0f75c637d31ba38f76ddac3580Ge Ge_d_GW 14 375.434 9f1de4bb40803b0bb0e012d3f3fe655690f66cdc4f548a54c92c556dc745a990As As_GW 5 208.702 a9e2ff0950b1b79091db2e66c8f6a7a7244f007cee0c91008df893b76da4c5a2Se Se_GW 6 211.555 d24aca13ec8ca5ca76af480470483f847f5c63c31002b16fc4ed549ade5a9054Br Br_GW 7 216.285 f93b6f2cd538c40d2559a628c2b5f546d28a7bb892087c8ea6e9aa7058898992Kr Kr_GW 8 252.232 eb2611f55a188ddf3a4014cf8b9ce7f49abe68cbe3c78bcaffbd32ecafa5e73eRb Rb_sv_GW 9 221.197 d9fb13e1168af4b61af72ac28f2e84c675069f6d27cb05334c752af9c3675d66Sr Sr_sv_GW 10 224.817 d48a759e5fdd031682ff75da6c316ad4920f0e1684b69732fc42eaa7ae595b9bY Y_sv_GW 11 339.758 b61d45d3f69d3cc78ecc3524c04a193f6c8abb6cc8a75026e212fbe64e0884d7Zr Zr_sv_GW 12 346.364 530e259914d7050c83b95b4bf10dfc0bc47dd8378cd71640f2a5f378d9bfcc14Nb Nb_sv_GW 13 353.872 92555312d9ac833af0561e40fc4a76e56d71d4d09d8a06650f27d1c6e90b59b6Mo Mo_sv_GW 14 344.914 de6a1d6f4a2530db35d190f90b3d8efa0b6d126332f3e03933c242d8f34e9ef6Tc Tc_sv_GW 15 351.044 149522c27c7c08f02957c84cdd57c6ffecd6c62041992aea97e14f9fd73a311bRu Ru_sv_GW 16 348.106 f908f98becb052cd823af6150fa9dc7b572f93c62a52e4d32a8b8a0a249403c1Rh Rh_sv_GW 17 351.206 856c1167b9f790d78c67a42378777c46010ccf79712e4bd929c28394f8a6ec38Pd Pd_sv_GW 18 356.093 be917613faa6505fded1b1d212e2a0c40030dd5c3aee4deac1baa3a120a8c589Ag Ag_sv_GW 19 354.43 f2f4a1878bb98fab2bbccca2a74bb7ac1d3635a2ed51ecbdafcfcb659a1d1483Cd Cd_sv_GW 20 361.806 7346e2d5ed22d8231756de2a50a3fda46930d4b1f3f56567dded70a77b7397a5In In_d_GW 13 278.624 fc451fd300a472ac4d206506d5415a4d3dbb84b7eb4fbf4bda137104c0a3ed97Sn Sn_d_GW 14 260.066 82b22ed42490b62c6188f9d308370ea64923ffc1607e3c858e342f72fa914fffSb Sb_d_GW 15 263.1 c1d88d0527c8a7644a49a37389b55ce94f38f9fa0038422d26e891980843653bTe Te_GW 6 174.982 9c3e44127e790483826a357477a726deefae200cb5aa45b41edc8bf89f3ab453I I_GW 7 175.647 e99219609e8d2c04ff12e2aacc5d03c4ba628120758ab40551e4ab9881be014dXe Xe_GW 8 179.547 d550ac1633c6a0fdbf4cc3b9e9481b749e6bbfc02e3e0a4eed1c4f3493688506Cs Cs_sv_GW 9 198.101 544505def5554af6a71dbf4e0824d8cfbc5d58c6010915fb427a3861796039e8Ba Ba_sv_GW 10 267.02 729cfb57c5620ba7c0f6e42203de8340b45f71b59c373a5821ca22f69225df8cLa La_GW 11 313.688 21d202684bb26481bdf28eae51c8969200740fdb257c74f30b207e942549a3d7Ce Ce_GW 12 304.625 41f77795cdb5e1b291e93614a076caaeebbc206975a57060db599495c493b080Pr Pr_h 13 400.742 0607a17d0060e989022cd48f8f145dff5f704ed14e44fe020789997c290d1ea3Nd Nd_h 14 402.016 7bd4bb7cee51b5dc2e0f9cbae2e86e657034401e01318a3a9244a0deed38a434Pm Pm_h 15 404.406 e20fde408f4bc5ec1ab6d6cec4ca07cb81fc0f789787f0fe8d07d98759b2aec6Sm Sm_h 16 405.382 2f62dec1b7198d20317f663b75f15c0d34872d9e465e7140f969bed2fb3252a3Eu Eu_h 17 403.212 b07899602a26a9b30178c5d312daf00857e7828f9a7d442bafa6fbd0893b0ed1Gd Gd_h 18 407.403 0b76032a2ccd89b9baf1a09162513ab73d8191036e2f8400bfe2eb7464aca697Tb Tb_h 19 405.043 1b65b31de2c27578bdfaaa2be6c07419aa8a7e4c6a2be444d54e32093864b0c5Dy Dy_h 20 405.886 22476d747c0ad3010bbc2b9b82ce7b879d05e04135e746a70820417bee947c38Ho Ho_h 21 415.91 f964032ac636ca1bab774bb902286f5c66af571df067f67ca2e3f0edddbd1c51Er Er_h 22 429.583 2b80424db8faabd5254b489548b03ac32ffe345d20d95add1e30ba732b45f18aTm Tm_h 23 419.812 14c2249a7b2afb252acd0daad4b9c552cb4fdb549ec5080ecaac209e82a28e2cYb Yb_h 24 409.285 cfae7690412fd84d754fbf73d8a1e0d0ef26063421fabf4cb7e6c45490da7400Lu Lu 25 255.695 c45c2fa72e7db9256be57686b654530d3678b50f287b2e6fee7cb1c36c022450Hf Hf_sv_GW 12 309.037 6fb1547d990164d76e58cb32f4c3bf105e108eb72b572795f7e23cd5b377c40fTa Ta_sv_GW 13 286.008 f9dffcd32a5321ea182ca3bf88f89b0d05d2b9340811fad1b6a642133ccdfc37W W_sv_GW 14 317.132 e799cfa2fd83908f192f04c5293c90b580aa60365ad2055fd4999ebbaebee75eRe Re_sv_GW 15 317.012 19081399dbf4af6d338123969428c02ba12bb1100167d8245b78306c1bada62cOs Os_sv_GW 16 319.773 e3f33fae5860e982c143375174ad949adcade78022bc0216cf1ba0fbba0dc767Ir Ir_sv_GW 17 319.843 86391d8a1f62c08fbd35607cc3b5ebcef6b8e5f1a697f51577d9b74dc6387b9ePt Pt_sv_GW 18 323.669 2dce6448ae8085285c8342a86964698edcb0043f89351e3febb3e3aa8b9f31daAu Au_sv_GW 19 306.658 5d7092251c3360e1000a1e9ebaba84c1120f5437d85040cbd2f04764eb5e41bdHg Hg_sv_GW 20 312.028 81304e64b3f8264da2bde1b189a80811d0a1175892987a8e8fd4d6560eeb607bTl Tl_d_GW 15 237.053 d73e1c14f9cf9aee9ef60cc3ee84492056241fe70753cc718797126fe6dc7508Pb Pb_d_GW 16 237.809 dda9f5342ccc7e52d6dd7236a9a6a35d89e38a6985e8ba1f2b19e1057ff7f8f2Bi Bi_d_GW 17 261.876 8f3393e8104c5dc19af1f9fb585f52c9e37ded343d73ec296e404ecb2ca6905aPo Po_d_GW 18 267.847 516ab0606e41e850e8657fa38f630f2d5001d30381a49fcc33f6a9cb70c07a68At At_d_GW 17 266.251 758be36ee7cd509a7060e3a8fc836c5840bceb671ce4b179e5a91c25cbbd82bcRn Rn_d_GW 18 267.347 60ef68f13dba39830c37f14af3f7d4844f9858dbe224c2fe10acdf92c5f9df8eFr Fr_sv 9 214.54 23d9c34aa2eb6adab1bca1262c635f9251f4b1fe31f8522b3106ee5dd2f6057eRa Ra_sv 10 237.367 c89b71e1d92b290ba352aa2322e5ac7f7cc2f71bf48f725710403fd01d027668Ac Ac 11 172.351 ef0c2b83cf569bea36d28252deb147ae18f4f417709a0a90a00fa0751e60408aTh Th 12 247.306 d41e9f824f712d7814b19b6bc43381cc9a373f2ab99e53c63e55d3471ac6bd23Pa Pa 13 252.193 04e32654b760de29c7f02015f2c4b9b92aeb120699210996a29249ba80bfa323U U 14 252.502 83ff4a3ef579a1d3def1e25ae1b036f9320912559a2f473c33031cce813da2e2Np Np 15 254.26 ccc3f89c89c668b33a1cedb3a141ff87191bee6923db3e8755910d8c985d3af2Pu Pu 16 254.353 aea5004a3542f2b7cbf52448d5c3d9b9e438d6248055eeb36c781f43d2b3cf3cAm Am 17 255.875 ed4d25cb37bf36722bf7da53aff49a5f32f6e6cb278d4cb693f29442583ade28Cm Cm 18 257.953 10f7147aec31bdfcd023378638ce6d89b1eef3e653eb06887ddc6b577c1a20c8
Selecting the release version
- Generally, we recommend using the latest release of pseudopotentials.
Tip: For compatibility reasons or to accurately reproduce another calculation, you might need to use another (older) pseudopotential release. Consult the list of available pseudopotentials.
Element-specific recommendation
Hydrogen-like atoms with fractional valence
- Twelve hydrogen-like potentials are supplied for a valency between 0.25 and 1.75. Further potentials might become available, cf. available pseudopotentials. These are useful, e.g., to passivate dangling surface bonds.
Mind: The POTCAR files restrict the number of digits for the valency (typically 2, at most 3 digits). Therefore, using three H.33 potentials does yield 0.99 electrons and not 1.00 electron. This can cause undesirable hole- or electron-like states. Set the NELECT tag in the INCAR file to correct the total number of electrons.
First-row elements
- For the first-row elements B, C, N, O, and F, three potential versions exist, the plain one, a hard version, and a soft version. For most purposes, the standard version of PAW potentials is most appropriate. They yield reliable results for energy cutoffs between 325 and 400 eV, where 370-400 eV are required to predict vibrational properties accurately. Binding geometries and energy differences are already well reproduced at 325 eV. The typical bond-length errors for first-row dimers (N2, CO, O2) are about 1% compared to more accurate DFT calculations. The hard pseudopotentials (_h) give results that are essentially identical to the best DFT calculations presently available (FLAPW, or Gaussian with very large basis sets). The soft potentials (_s) are optimized to work around 250-280 eV. They yield reliable description for most oxides, such as VxOy, TiO2, CeO2, but fail to describe some structural details in zeolites, i.e., cell parameters, and volume.
- For Hartree-Fock (HF) and hybrid-functional calculations, we strictly recommend using the standard, standard GW, or hard potentials. For instance, the O_s potential can cause unacceptably large errors even in transition metal oxides. Generally, the soft potentials are less transferable from one exchange-correlation functional to another and often fail when the exact exchange needs to be calculated.
Tip: If dimers with short bonds are present in the system (H2O, O2, CO, N2, F2, P2, S2, Cl2), we recommend using the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h, or their _GW counterparts. Otherwise, the standard version is often the best choice for first-row elements.
Alkali and alkaline-earth elements (simple metals)
- For Li and Be, a standard potential and a potential that treats the 1s shell as valence states are available (Li_sv, Be_sv). Use the _sv potentials, since their transferability is much higher than that of the standard potentials.
- For the other alkali and alkaline-earth elements, the semicore states should be treated as valence states as well. For Na and Mg, it is usually sufficient to include the 2p states (Na_pv, Mg_pv). From K and Ca onward, include both the semicore s and p states (K_sv, Ca_sv, Rb_sv, Sr_sv, Cs_sv, Ba_sv, Fr_sv, Ra_sv).
Tip: For alkali and alkaline-earth metals, choose the _sv variants. For Na and Mg, the _pv potentials are usually sufficient; the additional cost of the _sv potentials is usually not justified.
p-elements
- For Ga, Ge, In, Sn, Tl-At, the lower-lying d states should be treated as valence states (_d potential). For these elements, alternative potentials that treat the d states as core states are also available but should be used with great care.
d-elements
- For the d elements, as for the alkali and alkaline-earth metals, treat the semicore p states and, for the early transition metals, also the semicore s states as valence states. The semicore states respond to the chemical environment and can change, e.g., lattice parameters, magnetic moments, and energy differences noticeably; see the NiO example. The recommended potentials therefore include them: _sv for Sc, Ti, V, Y, Zr, Nb, Mo, and W, and _pv for Cr to Cu, Tc to Rh, Hf, Ta, Re, and Os. The standard potentials are recommended only for Zn, Pd, Ag, Cd, and Ir to Hg.
- When precision matters, check the effect of the semicore states on your quantity of interest, e.g., by comparing with the potential without semicore states or with the _sv or _GW variant. For some applications, e.g., molecular dynamics of large systems, the cheaper potentials without semicore states may be sufficient. For the 5d elements, the 5p states are rather strongly localized, since the 4f shell is filled. For some elements, both X_pv and X_sv potentials are available (e.g., Nb_sv, Mo_sv, Hf_sv); the X_sv potentials usually have energy cutoffs similar to the _pv potentials and can also be used. For HF-type and hybrid-functional calculations, we strongly recommend using the _sv and _pv potentials whenever possible.
f-elements
- Due to self-interaction errors, f electrons are not handled well by the presently available density functionals. In particular, partially filled f states are often incorrectly described. For instance, all f states are pinned at the Fermi level, leading to large overbinding for Pr-Eu and Tb-Yb. The errors are largest at quarter and three-quarter filling, e.g., Gd is handled reasonably well since 7 electrons occupy the majority f shell. These errors are DFT and not VASP related.
- Particularly problematic is the description of the transition from an itinerant (band-like) behavior observed at the beginning of each period to localized states towards the end of the period. For the 4f elements, this transition occurs already in La and Ce, whereas the transition sets in for Pu and Am for the 5f elements. A routine way to cope with the inabilities of present DFT functionals to describe the localized 4f electrons is to place the 4f electrons in the core. Such potentials are available and described below; however, they are expected to fail to describe magnetic properties arising f orbitals. Furthermore, PAW potentials in which the f states are treated as valence states are available, but these potentials are expected to fail to describe electronic properties when f electrons are localized. In this case, one might treat electronic correlation effects more carefully, e.g., by employing hybrid functionals or introducing on-site Coulomb interaction.
- For some elements, soft versions (_s) are available as well. The semicore p states are always treated as valence states, whereas the semicore s states are treated as valence states only in the standard potentials. For most applications (oxides, sulfides), the standard version should be used since the soft versions might result in s ghost states close to the Fermi level (e.g., Ce_s in ceria). The soft versions are, however, expected to be sufficiently accurate for calculations on intermetallic compounds.
- In addition, special GGA potentials are supplied for Ce-Lu, in which f electrons are kept frozen in the core, which is an attempt to treat the localized nature of f electrons. The number of f electrons in the core equals the total number of valence electrons minus the formal valency. For instance, according to the periodic table, Sm has a total of 8 valence electrons, i.e., 6 f electrons and 2 s electrons. In most compounds, Sm adopts a valency of 3; hence 5 f electrons are placed in the core when the pseudopotential is generated. The corresponding potential can be found in the directory Sm_3. The formal valency n is indicated by _n, where n is either 3 or 2. Ce_3 is, for instance, a Ce potential for trivalent Ce (for tetravalent Ce, the standard potential should be used).
Warning: f-elements are notoriously hard to describe with DFT due to self-interaction errors in the strongly localized orbitals. Placing some, or all, 4f electrons in the core can rectify this issue, but then the description of magnetism will fail and transferability will suffer.
Tip: If you are not interested in 4f-magnetism, and know the valency of your lanthanide, use the _2 or _3 potentials.
- Eu_3 and Yb_3 are the recommended potentials for Eu and Yb, because both elements are trivalent in many compounds, e.g., Eu2O3 and Yb2O3. Use the Eu_2 and Yb_2 potentials for divalent Eu and Yb, e.g., in the elemental metals and in EuO, where the half-filled (Eu, 4f7) or completely filled (Yb, 4f14) f shell is particularly stable. These potentials keep 7 and 14 f electrons, respectively, in the core.
| Important: Even if you have taken a lot of care to optimize your pseudopotential choice, it is always good to perform some test calculations with other potentials, if necessary, on a small prototype system. You might realize that you need extra accuracy, or that you are leaving performance on the table by using unnecessarily hard POTCARs for your problem. |
Example: NiO equilibrium volume
Antiferromagnetic NiO in the rocksalt structure is a prototype system for a correlated material. It is a Mott insulator and not well described with standard DFT. To get correct material properties, methods beyond DFT are required. DFT+DMFT calculations are an option, but the much cheaper DFT+U approach is often used with satisfactory results.
The computational setup and how to interpret the results of a DFT+U calculation for NiO are given in the section on NiO LSDA+U. Here, we will focus on the effect of the choice of the Ni pseudopotential on the equation of state (EOS). We compare the results to reference Wien2K calculations[3], which do not use pseudopotentials, as Wien2K is an all-electron (AE) code[4].
The Ni, Ni_pv, and Ni_sv_GW pseudopotentials of the potpaw_PBE.64 set were combined with the O pseudopotential for all calculations. The plane-wave cutoff ENCUT was set to 1000 eV to avoid any influence of basis-set convergence.
Fig. 1 shows the data for all three Ni POTCAR options and the AE reference as a black line. The standard Ni potential underestimates the equilibrium volume by 6%, which translates to a lattice parameter of 4.04 Å. Taking the semicore 3p states into account with the recommended Ni_pv potential improves the results significantly, with the volume underestimation reduced to 1.7% and increasing the lattice parameter to 4.10 Å. If we want to also take the semicore 3s states into account, we need to choose a _GW potential, Ni_sv_GW. The inclusion of the s states improves the EOS further, with the underestimation of the volume now being only 0.2% and the lattice parameter matching the AE reference to two significant digits at 4.12 Å.
It is worth noting that the semicore 3p and 3s states are only important for the equilibrium volume if the L(S)DA+U method is used. If no Hubbard corrections are used, all three tested Ni pseudopotentials give a lattice parameter of 4.06 Å, which is very close to the 4.07 Å of the AE reference.
However, the large value of U=8 eV applied to the Ni 3d states in our calculations pushes the d states away from the Fermi level and compresses them. If the p (or, better, the sp) orbitals are in the valence, they can hybridize with the d states and expand, increasing the lattice parameter. (This process happens equivalently in a DFT+DMFT calculation of NiO.) In fact, the expected linear increase of the lattice parameter with increasing U value is only observed correctly if the Ni_sv_GW potential is used. Note that the lattice parameter predicted by the Ni PAW potential for U=8 eV, at 4.04 Å, is actually lower than the 4.06 Å predicted without the U, because the d states are still compressed, but the frozen s and p states cannot expand accordingly.
Related tags and articles
Files: POTCAR
Recommended pseudopotentials, Preparing a POTCAR, Available pseudopotentials
Theoretical background: Pseudopotentials, Projector-augmented-wave formalism
References
- ↑ Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat Rev Phys 6, 45–58 (2024).
- ↑ For the potpaw_PBE.64 potential set, ENMAX is on average ~26 eV (~11%) and EAUG ~210 eV (~42%) larger for the GW potentials compared to their standard counterparts with the same valency.
- ↑ F. Tran, P. Blaha, and K. Schwarz, Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides, Phys. Rev. B 74, 155108 (2006).
- ↑ P. Blaha, K. Schwarz. F. Tran, R. Laskowski, G. K. H. Madsen, and L. D. Marks, WIEN2k: An APW+lo program for calculating the properties of solids, J. Chem. Phys. 152, 074101 (2020).