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...
Optimization of Organic Molecules on MoO3
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danith
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Optimization of Organic Molecules on MoO3
Last edited by danith on Wed Oct 17, 2012 4:54 pm, edited 1 time in total.
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support_vasp
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Re: Optimization of Organic Molecules on MoO3
Hi,
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