Optimization of Organic Molecules on MoO3
Posted: Wed Oct 17, 2012 4:54 pm
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...
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...