The system of my present VASP job is Li-intercalated β-MnO2. A collinear ferromagnetic ordering is used in all our calculations. Valence electron configurations of the potentials were taken as 2s1 for Li, 3d6 4s1 for Mn, and 2s2 2p4 for O. But I find some very confused results.
I give “Structure A” a static calculation, the resulted energy is “-1228.8949 eV”. Then I put “Structure A” just translate 0.5 along direction “a” to get “Structure B”. But the resulted energy is “-1226.2272” after a static calculation! To my knowledge, “Structure A” and “Structure B” are just the same due to Periodic boundary conditions, isn’t it?
Could you help me to check it? Thank you very much!
The calculated results (GGA_PBE) are listed here:
energy (converged in steps) magn.moment
structureA -1228.8949 (58 DAVsteps) 170.9612
structureB -1226.2272 (159DAVsteps) 160.9582
Here are my input files:
INCAR:
KPOINTS:SYSTEM = MnO2
LWAVE=.FALSE.
LCHARG=.FALSE.
LREAL= Auto
LASPH = .TRUE.
ISTART=0
ICHARG=2
ALGO=Normal
PREC=Normal
#LPLANE = .TRUE.
NPAR = 4
#LSCALU = .FALSE.
#NSIM = 4
ISPIN=2
ENCUT=500
ISMEAR=0
SIGMA=0.2
LDAU=.TRUE.
LDAUTYPE=2
LDAUL= -1 2 -1
LDAUU= 0.0 6.1 0.0
LDAUJ= 0.0 1.0 0.0
LORBIT=10
NELM=300
MAGMOM=120*0 60*1 1*0
POSCAR(structureA):AUTO GRID
0
M
2 1 1
0 0 0
New structure
1.0
5.9780201912 0.0000000000 0.0000000000
0.0000000000 10.0517959595 0.0000000000
0.0000000000 0.0000000000 30.1553897858
O Mn Li
120 60 1
Direct
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