Dear ATAT users and developers.
I am a beginner who has just started using ATAT. I am considering setting up LDA+U in vasp.wrap for constructing. I want to calculate the alloy oxides of Fe, Co, Ni,Mn with spinel structure.
I want to set Hubbard U parameter for Fe, Co, Ni,Mn. Fe, Co,Ni,and Mn occupied randomly
on the sites.
How to set vasp.wrap for LDA+U?
I set vasp.wrap as below, however, the number of species will change in the alloy supercell during the pollmach runstruct_vasp.
My vasp.wrap and lat.in are below.
Sincerely,
Yukihiro Okuno
[INCAR]
PREC = high
ISPIN=2
ISMEAR = 1
SIGMA = 0.1
NSW=100
IBRION = 2
ISIF = 3
KPPRA = 1000
USEPOT = PAWPBE
DOSTATIC
LASPH = True
LDAU = True
LDAUTYPE = 2
LDAUPRINT = 1
LDAUU = 5.2 0
LDAUJ = 0 0
LDAUL = 2 0
MAGMOM = 5 5 5 5 5 5 0 0 0 0 0 0 0 0
my lat.in is
8.3985004425 8.3985004425 8.3985004425 90 90 90
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.2500000000000000 0.2499999999999999 0.2500000000000002 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.6250000000000000 0.6249999999999998 0.1250000000000000 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.6250000000000000 0.1250000000000000 0.6250000000000000 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.1250000000000000 0.6249999999999998 0.6250000000000000 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.6250000000000000 0.6250000000000000 0.6250000000000001 Fe=0.25, Co=0.25, Ni=0.25, Mn=0.25
0.8701300000000000 0.8701300000000000 0.3896100000000002 O
0.8701300000000000 0.3896100000000000 0.8701300000000001 O
0.3896100000000001 0.8701300000000000 0.8701300000000000 O
0.8701300000000001 0.8701299999999997 0.8701300000000002 O
0.3798700000000002 0.3798699999999999 0.8603900000000000 O
0.3798700000000002 0.8603899999999998 0.3798700000000002 O
0.8603900000000001 0.3798700000000002 0.3798699999999997 O
0.3798699999999999 0.3798699999999999 0.3798700000000003 O