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Dear VASP' users,

Im trying to do an optimization of Organic Molecules on MoO3, but always found the same mistake... These are my INPUT files:

INCAR:

SYSTEM = MoO3

PREC = Accurate
ENCUT = 450
IBRION = 2
NSW = 100
ISIF = 3
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.01
ISTART = 0
INIWAV = 1
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto


KPOINTS:

Automatic mesh
0
Monkhorst Pack
2 2 1
0. 0. 0.

POSCAR:

CIF file
1.0
18.3185005188 0.0000000000 0.0000000000
0.0000000000 43.3026008606 0.0000000000
0.0000000000 0.0000000000 23.0000991821
30 21 48 5 144 1
Direct


Could someone help me with this system?

Thank you very much in advance,

Danith...

Hi,

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