# Default VASP settings for calculations in the pre-cursor MIT project to
# the Materials Project. Reasonably robust, but selected PSP are generally the
# ones with fewer electrons and convergence criteria is less tight. This was
# used in an era whether computational power is more limited.
# Nevertheless, this is still a good starting point for extremely expensive
# methods.
PARENT: VASPIncarBase
INCAR:
  ALGO: FAST
  EDIFF: 1.0e-05
  ENCUT: 520
  IBRION: 2
  ICHARG: 1
  ISIF: 3
  ISMEAR: -5
  ISPIN: 2
  ISYM: 0
  LDAU: true
  LDAUJ:
    F:
      Ag: 0
      Co: 0
      Cr: 0
      Cu: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Nb: 0
      Ni: 0
      Re: 0
      Ta: 0
      V: 0
      W: 0
    O:
      Ag: 0
      Co: 0
      Cr: 0
      Cu: 0
      Fe: 0
      Mn: 0
      Mo: 0
      Nb: 0
      Ni: 0
      Re: 0
      Ta: 0
      V: 0
      W: 0
    S:
      Fe: 0
      Mn: 0
  LDAUL:
    F:
      Ag: 2
      Co: 2
      Cr: 2
      Cu: 2
      Fe: 2
      Mn: 2
      Mo: 2
      Nb: 2
      Ni: 2
      Re: 2
      Ta: 2
      V: 2
      W: 2
    O:
      Ag: 2
      Co: 2
      Cr: 2
      Cu: 2
      Fe: 2
      Mn: 2
      Mo: 2
      Nb: 2
      Ni: 2
      Re: 2
      Ta: 2
      V: 2
      W: 2
    S:
      Fe: 2
      Mn: 2.5
  LDAUTYPE: 2
  LDAUU:
    F:
      Ag: 1.5
      Co: 3.4
      Cr: 3.5
      Cu: 4
      Fe: 4.0
      Mn: 3.9
      Mo: 4.38
      Nb: 1.5
      Ni: 6
      Re: 2
      Ta: 2
      V: 3.1
      W: 4.0
    O:
      Ag: 1.5
      Co: 3.4
      Cr: 3.5
      Cu: 4
      Fe: 4.0
      Mn: 3.9
      Mo: 4.38
      Nb: 1.5
      Ni: 6
      Re: 2
      Ta: 2
      V: 3.1
      W: 4.0
    S:
      Fe: 1.9
      Mn: 2.5
  LDAUPRINT: 1
  LORBIT: '11'
  LREAL: AUTO
  LWAVE: false
  NELM: 200
  NELMIN: 6
  NSW: 99
  PREC: Accurate
  SIGMA: 0.05
KPOINTS:
  length: 25
POTCAR_FUNCTIONAL: PBE
POTCAR:
  Ac:
    symbol: Ac
    hash: d6854224d20e3de6e6fd7399503791d1
  Ag:
    symbol: Ag
    hash: e8ffa02fe3f3a51338ac1ac91ae968b9
  Al:
    symbol: Al
    hash: a6fd9a46aec185f4ad2acd0cbe4ae2fa
  Ar:
    symbol: Ar
    hash: e782fc6292623b396091bf8b871c272f
  As:
    symbol: As
    hash: 8005364db225a254e52cba350bedd032
  Au:
    symbol: Au
    hash: a9182d436a13194b744640ac940ab9b0
  B:
    symbol: B
    hash: 18ed2875dfa6305324cec3d7d59273ae
  Ba:
    symbol: Ba_sv
    hash: c0477913afb63dfae3439f3534fbf0ed
  Be:
    symbol: Be
    hash: fb974e44d56a8c62c6bbd1a1eb70c3a7
  Bi:
    symbol: Bi
    hash: e29661c79d59abae3b3ba69eae24b1a5
  Br:
    symbol: Br
    hash: 40f9594b4506684a69158c8975cfb9d6
  C:
    symbol: C
    hash: c0a8167dbb174fe492a3db7f5006c0f8
  Ca:
    symbol: Ca_sv
    hash: eb006721e214c04b3c13146e81b3a27d
  Cd:
    symbol: Cd
    hash: 0506b2d0ac28d5fe2b5ced77a701aa86
  Ce:
    symbol: Ce
    hash: ff3a09f2ff91798e58eb4b9854e9be4a
  Cl:
    symbol: Cl
    hash: 779b9901046c78fe51c5d80224642aeb
  Co:
    symbol: Co
    hash: b169bca4e137294d2ab3df8cbdd09083
  Cr:
    symbol: Cr
    hash: 82c14307937c7509fda4e9bc023d243d
  Cs:
    symbol: Cs_sv
    hash: 096b53a7d80cc0086976bcda50d536e5
  Cu:
    symbol: Cu
    hash: 8ca4e43a30de0c397e51f16bbb20d678
  Dy:
    symbol: Dy_3
    hash: d4a05220ab0a2d4c03a76872ea724a1e
  Er:
    symbol: Er_3
    hash: daa65a04877317f8c3c593ddeaa8a132
  Eu:
    symbol: Eu
    hash: d466d046adf21f6146ee9644049ea268
  F:
    symbol: F
    hash: 180141c33d032bfbfff30b3bea9d23dd
  Fe:
    symbol: Fe
    hash: 9530da8244e4dac17580869b4adab115
  Ga:
    symbol: Ga
    hash: 6e0b9d58412b1bfcd7252aff13d476c2
  Gd:
    symbol: Gd
    hash: 1f0d42b1e5f6769d319d3f247992aeb9
  Ge:
    symbol: Ge
    hash: 79e788788c31e196a460553010512d3f
  H:
    symbol: H
    hash: bb43c666e3d36577264afe07669e9582
  He:
    symbol: He
    hash: 47f9434aa3db96c85d7c4b3e4c2df09b
  Hf:
    symbol: Hf
    hash: b113f150cbf9c736f8244a6c25b0482e
  Hg:
    symbol: Hg
    hash: c2f15dfb5fd53396c5427635e5019160
  Ho:
    symbol: Ho_3
    hash: 661891464a27e87cf7e1324dd1893b77
  I:
    symbol: I
    hash: f4ff16a495dd361ff5824ee61b418bb0
  In:
    symbol: In
    hash: 7df38c0cdb4e6d9a9b93f09d690bb3ae
  Ir:
    symbol: Ir
    hash: dbcf7dcc6f4fb40df7b3d26904f60a66
  K:
    symbol: K_sv
    hash: 3e84f86d37f203a4fb01de36af57e430
  Kr:
    symbol: Kr
    hash: 39b9b85ae3982e6c012fb549b2840ce5
  La:
    symbol: La
    hash: 9b3ce03d18f7c0b40471a817ff91b287
  Li:
    symbol: Li
    hash: 65e83282d1707ec078c1012afbd05be8
  Lu:
    symbol: Lu_3
    hash: d40a90babf1224b88ffb4c3273ac3848
  Mg:
    symbol: Mg
    hash: 1771eb72adbbfa6310d66e7517e49930
  Mn:
    symbol: Mn
    hash: d082dba29b57ab59b3165e605dbf71b8
  Mo:
    symbol: Mo_pv
    hash: 84e18fd84a98e3d7fa8f055952410df0
  N:
    symbol: N
    hash: b98fd027ddebc67da4063ff2cabbc04b
  Na:
    symbol: Na
    hash: 1a89e79f7e21d99e8cf5788979f6a987
  Nb:
    symbol: Nb_pv
    hash: 7bcee99a4dc3094be0f9fd7961c02966
  Nd:
    symbol: Nd
    hash: 0c64e63070cee837c967283fffa001df
  Ne:
    symbol: Ne
    hash: 52064eee378b9e37a295a674f1c278f0
  Ni:
    symbol: Ni
    hash: 653f5772e68b2c7fd87ffd1086c0d710
  Np:
    symbol: Np
    hash: 20cb30b714200c4db870550b288ac4cd
  O:
    symbol: O
    hash: 7a25bc5b9a5393f46600a4939d357982
  Os:
    symbol: Os
    hash: 35c2cb48d48a9c38c40fb82bbe70626d
  P:
    symbol: P
    hash: 7dc3393307131ae67785a0cdacb61d5f
  Pa:
    symbol: Pa
    hash: a1fdb1089d0727f415416ec8082246ba
  Pb:
    symbol: Pb
    hash: 704c2c967247d7f84090d2536c91877d
  Pd:
    symbol: Pd
    hash: a395eb3aaf2fcab12fac3030a1146f61
  Pm:
    symbol: Pm
    hash: a2c9485ea86b2a7cf175077e6e5c7b3e
  Pr:
    symbol: Pr
    hash: 92f191499bf5346ea652bb806350ad87
  Pt:
    symbol: Pt
    hash: a604ea3c6a9cc23c739b762f625cf449
  Pu:
    symbol: Pu
    hash: f1d01e845dccc52d448679911f301a73
  Rb:
    symbol: Rb_pv
    hash: e447c648d870b066b3514e6b800727ab
  Re:
    symbol: Re
    hash: 72385e193c92a8acfe17ea49004c2be1
  Rh:
    symbol: Rh
    hash: 2c3dba3fcc6058ca1b1cfa75e45084bc
  Ru:
    symbol: Ru_pv
    hash: 7925f4d4b68076d70af7cd86eef9ba8d
  S:
    symbol: S
    hash: d368db6899d8839859bbee4811a42a88
  Sb:
    symbol: Sb
    hash: d82c022b02fc5344e85bd1909f9ee3e7
  Sc:
    symbol: Sc_sv
    hash: dc386f505ad0c43385a7715b4111cb75
  Se:
    symbol: Se
    hash: 67a8804ede9f1112726e3d136978ef19
  Si:
    symbol: Si
    hash: b2b0ea6feb62e7cde209616683b8f7f5
  Sm:
    symbol: Sm_3
    hash: e5e274e7cd99602ca81d146155abdf88
  Sn:
    symbol: Sn_d
    hash: 849b0795e148f93113a06be8fd5f5001
  Sr:
    symbol: Sr_sv
    hash: ca6a5429c120a0ab705824386a76fe5b
  Ta:
    symbol: Ta
    hash: d4e2cfe9338ef80da592d5bb9dc782c7
  Tb:
    symbol: Tb_3
    hash: 0790955c547003956c0fd4f080f7f508
  Tc:
    symbol: Tc
    hash: 9592642886319309a39d55c5717c6f48
  Te:
    symbol: Te
    hash: 72719856e22fb1d3032df6f96d98a0f2
  Th:
    symbol: Th
    hash: aea79f322180fa6f0bfa74cb2a156dcf
  Ti:
    symbol: Ti
    hash: c617e8b539c3f44a0ab6e8da2a92d318
  Tl:
    symbol: Tl
    hash: 2aa0d5406aaab7ebfbc761da382f1352
  Tm:
    symbol: Tm_3
    hash: 94a07cb7949b01305cb161da0cbfb492
  U:
    symbol: U
    hash: 72702eabbb1bc02b4167590dc848ed5d
  V:
    symbol: V_pv
    hash: 7f1297a2e1d963e2a4d81b61f85e4ded
  W:
    symbol: W_pv
    hash: 2a33e0d5c700640535f60ac0a12177ab
  Xe:
    symbol: Xe
    hash: 338472e581f58b41d37c002a5e22353b
  Y:
    symbol: Y_sv
    hash: 4ed187e77cd54f198bb88020278b143d
  Yb:
    symbol: Yb
    hash: 9f472bd422f640710f7d93e2d9ce89f4
  Zn:
    symbol: Zn
    hash: e35ee27f8483a63bb68dbc236a343af3
  Zr:
    symbol: Zr
    hash: d221d2c0bac4f8e81af2f5c42a314274
