<commit_before>[MaterialsProjectINCAR]
ENCUT = 520
ISIF = 3
IBRION = 2
NSW = 99
NELM = 100
ISPIN = 2
ALGO = FAST
LREAL = AUTO
EDIFF = 0.00005
PREC = Accurate
ISMEAR = -5
SIGMA = 0.2
LWAVE = FALSE
ICHARG = 1
NPAR = 1
LDAU = TRUE
LDAUTYPE = 2
#Element dependent settings. Note that double quotes must be used
LDAUL = {"O": {"Co" : 2, "Cr" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Ni" : 2, "V" : 2, "W" : 2}, "F": {"Co" : 2, "Cr" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Ni" : 2, "V" : 2, "W" : 2}}
LDAUU = {"O": {"Co" : 3.32, "Cr" : 3.7, "Fe" : 5.3, "Mn": 3.9, "Mo" : 4.38, "Ni" : 6.2, "V" : 3.25, "W" : 6.2}, "F": {"Co" : 3.32, "Cr" : 3.7, "Fe" : 5.3, "Mn": 3.9, "Mo" : 4.38, "Ni" : 6.2, "V" : 3.25, "W" : 6.2}}
LDAUJ = {"O": {"Co" : 0, "Cr" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Ni" : 0, "V" : 0, "W" : 0}, "F":{"Co" : 0, "Cr" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Ni" : 0, "V" : 0, "W" : 0}}
MAGMOM = {"Co" : 5, "Cr" : 5, "Fe" : 5, "Mn": 5, "Mn3+":4, "Mn4+":3, "Mo" : 5, "Ni" : 5, "V" : 5, "W" : 5}
LORBIT = 11

[MaterialsProjectPOTCAR]
Li = Li_sv
O = O
Na = Na_pv
K = K_sv
Cs = Cs_sv
Rb = Rb_sv
Be = Be_sv
Mg = Mg_pv
Ca = Ca_sv
Sr = Sr_sv
Ba = Ba_sv
Sc = Sc_sv
Y = Y_sv
Ti = Ti_pv
Zr = Zr_sv
Hf = Hf_pv
V = V_pv
Nb = Nb_pv
Ta = Ta_pv
Cr = Cr_pv
Mo = Mo_pv
W = W_pv
Mn = Mn_pv
Tc = Tc_pv
Re = Re_pv
Fe = Fe_pv
Co = Co
Ni = Ni_pv
Cu = Cu_pv
Zn = Zn
Ru = Ru_pv
Rh = Rh_pv
Pd = Pd
Ag = Ag
Cd = Cd
Hg = Hg
Au = Au
Ir = Ir
Pt = Pt
Os = Os_pv
Ga = Ga_d
Ge = Ge_d
Al = Al
As = As
Se = Se
Br = Br
In = In_d
Sn = Sn_d
Tl = Tl_d
Pb = Pb_d
Bi = Bi
La = La
Ce = Ce
Pr = Pr_3
Nd = Nd_3
Pm = Pm_3
Sm = Sm_3
Eu = Eu
Gd = Gd
Tb = Tb_3
Dy = Dy_3
Ho = Ho_3
Er = Er_3
Tm = Tm_3
Yb = Yb_2
Lu = Lu_3
P = P
H = H
Pu = Pu
C= C
Pa = Pa
Xe = Xe
He = He
S = S
Ne = Ne
Np = Np
B = B
F = F
N = N
Kr= Kr
Si = Si
Sb= Sb
Cl= Cl
Th = Th
Te = Te
I = I
U = U
Ac = Ac
Ar = Ar

[MaterialsProjectKPOINTS]
grid_density = 1000


[MITMatgenINCAR]
ENCUT = 520
ISIF = 3
IBRION = 2
NSW = 99
NELM = 100
ISPIN = 2
ALGO = FAST
LREAL = AUTO
EDIFF = 0.00005
PREC = Accurate
NELMIN = 6
ISMEAR = -5
SIGMA = 0.05
LWAVE = False
ICHARG = 1
NPAR = 1
LDAU = TRUE
LDAUTYPE = 2
LORBIT = 11
#Element dependent settings. Note that double quotes must be used
LDAUL = {"O": {"Ag" : 2, "Co" : 2, "Cr" : 2, "Cu" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Nb" : 2, "Ni" : 2, "V" : 2, "W" : 2, "Ta":2, "Re":2},"F": {"Ag" : 2, "Co" : 2, "Cr" : 2, "Cu" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Nb" : 2, "Ni" : 2, "V" : 2, "W" : 2, "Ta":2, "Re":2},"S":{"Fe":2, "Mn":2.5}}
LDAUU = {"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, "V" : 3.1, "W" : 4.0, "Ta":2, "Re":2}, "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, "V" : 3.1, "W" : 4.0, "Ta":2, "Re":2}, "S":{"Fe":1.9, "Mn":2.5}}
LDAUJ = {"O": {"Ag" : 0, "Co" : 0, "Cr" : 0, "Cu" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Nb" : 0, "Ni" : 0, "V" : 0, "W" : 0, "Ta":0, "Re":0}, "F": {"Ag" : 0, "Co" : 0, "Cr" : 0, "Cu" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Nb" : 0, "Ni" : 0, "V" : 0, "W" : 0, "Ta":0, "Re":0}, "S":{"Fe":0, "Mn":0} }
MAGMOM = {"Co" : 5, "Co3+":0.6, "Co4+":1, "Cr" : 5, "Fe" : 5, "Fe2+":5, "Fe3+":4, "Mn": 5, "Mn3+":4, "Mn4+":3, "Mo" : 5, "Ni" : 2, "Ni3+": 0.6, "Ni4+": 0.6, "V" : 5, "W" : 5, "Ta":5}<commit_msg>Fix magmoms for Fe and Mn.<commit_after>[MaterialsProjectINCAR]
ENCUT = 520
ISIF = 3
IBRION = 2
NSW = 99
NELM = 100
ISPIN = 2
ALGO = FAST
LREAL = AUTO
EDIFF = 0.00005
PREC = Accurate
ISMEAR = -5
SIGMA = 0.2
LWAVE = FALSE
ICHARG = 1
NPAR = 1
LDAU = TRUE
LDAUTYPE = 2
#Element dependent settings. Note that double quotes must be used
LDAUL = {"O": {"Co" : 2, "Cr" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Ni" : 2, "V" : 2, "W" : 2}, "F": {"Co" : 2, "Cr" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Ni" : 2, "V" : 2, "W" : 2}}
LDAUU = {"O": {"Co" : 3.32, "Cr" : 3.7, "Fe" : 5.3, "Mn": 3.9, "Mo" : 4.38, "Ni" : 6.2, "V" : 3.25, "W" : 6.2}, "F": {"Co" : 3.32, "Cr" : 3.7, "Fe" : 5.3, "Mn": 3.9, "Mo" : 4.38, "Ni" : 6.2, "V" : 3.25, "W" : 6.2}}
LDAUJ = {"O": {"Co" : 0, "Cr" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Ni" : 0, "V" : 0, "W" : 0}, "F":{"Co" : 0, "Cr" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Ni" : 0, "V" : 0, "W" : 0}}
MAGMOM = {"Co" : 5, "Cr" : 5, "Fe" : 5, "Mn": 5, "Mn3+":4, "Mn4+":3, "Mo" : 5, "Ni" : 5, "V" : 5, "W" : 5}
LORBIT = 11

[MaterialsProjectPOTCAR]
Li = Li_sv
O = O
Na = Na_pv
K = K_sv
Cs = Cs_sv
Rb = Rb_sv
Be = Be_sv
Mg = Mg_pv
Ca = Ca_sv
Sr = Sr_sv
Ba = Ba_sv
Sc = Sc_sv
Y = Y_sv
Ti = Ti_pv
Zr = Zr_sv
Hf = Hf_pv
V = V_pv
Nb = Nb_pv
Ta = Ta_pv
Cr = Cr_pv
Mo = Mo_pv
W = W_pv
Mn = Mn_pv
Tc = Tc_pv
Re = Re_pv
Fe = Fe_pv
Co = Co
Ni = Ni_pv
Cu = Cu_pv
Zn = Zn
Ru = Ru_pv
Rh = Rh_pv
Pd = Pd
Ag = Ag
Cd = Cd
Hg = Hg
Au = Au
Ir = Ir
Pt = Pt
Os = Os_pv
Ga = Ga_d
Ge = Ge_d
Al = Al
As = As
Se = Se
Br = Br
In = In_d
Sn = Sn_d
Tl = Tl_d
Pb = Pb_d
Bi = Bi
La = La
Ce = Ce
Pr = Pr_3
Nd = Nd_3
Pm = Pm_3
Sm = Sm_3
Eu = Eu
Gd = Gd
Tb = Tb_3
Dy = Dy_3
Ho = Ho_3
Er = Er_3
Tm = Tm_3
Yb = Yb_2
Lu = Lu_3
P = P
H = H
Pu = Pu
C= C
Pa = Pa
Xe = Xe
He = He
S = S
Ne = Ne
Np = Np
B = B
F = F
N = N
Kr= Kr
Si = Si
Sb= Sb
Cl= Cl
Th = Th
Te = Te
I = I
U = U
Ac = Ac
Ar = Ar

[MaterialsProjectKPOINTS]
grid_density = 1000


[MITMatgenINCAR]
ENCUT = 520
ISIF = 3
IBRION = 2
NSW = 99
NELM = 100
ISPIN = 2
ALGO = FAST
LREAL = AUTO
EDIFF = 0.00005
PREC = Accurate
NELMIN = 6
ISMEAR = -5
SIGMA = 0.05
LWAVE = False
ICHARG = 1
NPAR = 1
LDAU = TRUE
LDAUTYPE = 2
LORBIT = 11
#Element dependent settings. Note that double quotes must be used
LDAUL = {"O": {"Ag" : 2, "Co" : 2, "Cr" : 2, "Cu" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Nb" : 2, "Ni" : 2, "V" : 2, "W" : 2, "Ta":2, "Re":2},"F": {"Ag" : 2, "Co" : 2, "Cr" : 2, "Cu" : 2, "Fe" : 2, "Mn": 2, "Mo" : 2, "Nb" : 2, "Ni" : 2, "V" : 2, "W" : 2, "Ta":2, "Re":2},"S":{"Fe":2, "Mn":2.5}}
LDAUU = {"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, "V" : 3.1, "W" : 4.0, "Ta":2, "Re":2}, "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, "V" : 3.1, "W" : 4.0, "Ta":2, "Re":2}, "S":{"Fe":1.9, "Mn":2.5}}
LDAUJ = {"O": {"Ag" : 0, "Co" : 0, "Cr" : 0, "Cu" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Nb" : 0, "Ni" : 0, "V" : 0, "W" : 0, "Ta":0, "Re":0}, "F": {"Ag" : 0, "Co" : 0, "Cr" : 0, "Cu" : 0, "Fe" : 0, "Mn": 0, "Mo" : 0, "Nb" : 0, "Ni" : 0, "V" : 0, "W" : 0, "Ta":0, "Re":0}, "S":{"Fe":0, "Mn":0} }
MAGMOM = {"Co" : 5, "Co3+":0.6, "Co4+":1, "Cr" : 5, "Fe" : 5, "Fe2+":4, "Fe3+":5, "Fe4+": 4, "Mn": 5, "Mn2+": 5, "Mn3+":4, "Mn4+":3, "Mo" : 5, "Ni" : 2, "Ni3+": 0.6, "Ni4+": 0.6, "V" : 5, "W" : 5, "Ta":5}
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