Hi,
I am just doing a small test for graphene and I still don't understand why the lattice parameter is always calculated to be around 1.23A while it should be around 1.42.
SYSTEM = Graphene
ISTART=0
ISPIN=1
POTIM=.1
ENCUT = 500
NSW =100
LREAL=.FALSE.
LWAVE=.TRUE.
LCHARG=.TRUE.
IBRION=1
ISIF=2
LORBIT=10
ISMEAR=0
NPAR = 12
Graphene
1.00000000000000
1.2300000000000000 -2.1300000000000000 0.0000000000000000
1.2300000000000000 2.1300000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.0000000000000000
C
2
Cartesian
0.0000000000000000 0.0000000000000000 0.0000000000000000
1.4200000000000000 0.0000000000000000 0.0000000000000000
10x10x10
0
Gamma
10 10 1
0. 0. 0.
I tried different settings.....but still giving the same relaxed structure!
Many thanks,
Tahar
graphene structure
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taharvasp
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graphene structure
Last edited by taharvasp on Wed May 07, 2014 7:27 pm, edited 1 time in total.
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lukasz.rzeznik
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graphene structure
Are you sure that your lattice vectors were set properly? Your cell is 1.23A long in x-axis and you want to separate your atoms by more than that, maybe that is the reason? But this is only my quess, so it may be wrong.
Last edited by lukasz.rzeznik on Thu May 08, 2014 11:15 am, edited 1 time in total.
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hosfa
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graphene structure
Firstly, I think your initial poscar is far away from graphene.
I just visualized it using VMD, I couldn't see any hexagonal structure as graphene.
Secondly, have a look at the link below for the INCAR tags about relaxation!
Good Luck!
I just visualized it using VMD, I couldn't see any hexagonal structure as graphene.
Secondly, have a look at the link below for the INCAR tags about relaxation!
Good Luck!
Last edited by hosfa on Sat May 17, 2014 10:46 am, edited 1 time in total.