Hello, Everyone,
Silicene is the silicon analogue of graphene. It is known to be nonplanar. I started the calculation from a planar geometry. Finally, silicene converged to a planar structure, which is contrary to literature. Do i have to start from a nonplanar structure?
Besides comparing the energies of the planar and nonplanar structures, is there another way to tell which one is more stable?
If there is an unknown structure, how do i know what is the starting point?
thx
<span class='smallblacktext'>[ Edited ]</span>
silicene geometry relaxation contrary to literature
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tiechong
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silicene geometry relaxation contrary to literature
Last edited by tiechong on Wed Jul 24, 2013 8:16 pm, edited 1 time in total.
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tiechong
- Newbie
- Posts: 3
- Joined: Wed Jul 17, 2013 10:58 pm
- License Nr.: 1145
silicene geometry relaxation contrary to literature
the input:
System = silicene
ISTART = 0
ICHARG = 2
ENCUT = 400
ISMEAR = -5
Prec = Normal
ISIF = 3
LREAL = .False
GGA = PE
NSW = 60
IBRION = 2
EDIFF = 1E-4
silicene
1.0
3.75 0.00 0.00
-1.85 3.20 0.00
0.00 0.00 15.0
2
cartesian
0.00 0.00 0.00
1.85 1.06 0.00
System = silicene
ISTART = 0
ICHARG = 2
ENCUT = 400
ISMEAR = -5
Prec = Normal
ISIF = 3
LREAL = .False
GGA = PE
NSW = 60
IBRION = 2
EDIFF = 1E-4
silicene
1.0
3.75 0.00 0.00
-1.85 3.20 0.00
0.00 0.00 15.0
2
cartesian
0.00 0.00 0.00
1.85 1.06 0.00
Last edited by tiechong on Wed Jul 24, 2013 8:17 pm, edited 1 time in total.