Simple Question

[PhyChemKang]

Dear all

Last time, i upladed my problem for C6H6 molecule calculation
I generated one C6H6 molecule and i confirmed that the initial C6H6 structure was fine.
But i still have a problem, which is that the molecular structure result of C6H6 was very strange. I really need you guys help.
-----------------------------------------------------------------
INCAR
PREC = Normal ! standard precision
ENCUT = 300
ISMEAR = 0 ; SIGMA = 0.1
LREAL = .FALSE.
------------------------------------------------------------------
KPOINTS
Automatic mesh
0 ! number of k-points = ->automatic generation scheme
Auto ! fully automatic
10 ! length (1)
------------------------------------------------------------------
POSCAR
C6H6 D6h
1
2 0 0
0 2 0
0 0 2
6 6
Cartesian
2.078460969 1.0 0.0
0.866025404 1.7 0.0
3.290896534 1.7 0.0
0.866025404 3.1 0.0
3.290896534 3.1 0.0
2.078460969 3.8 0.0
2.078460969 0.0 0.0
0.000000000 1.2 0.0
4.156921938 1.2 0.0
0.000000000 3.6 0.0
4.156921938 3.6 0.0
2.078460969 4.8 0.0
----------------------------------------------------------------
These files are used to caculated C6H6

Please let me know the reason

Thanks

[forsdan]

The cartesian coordinates look ok. Just put the molecule in a sufficiently large box (~12x12x8 or larger) as well. Your current unit cell size (2x2x2) can't allocate the molecule.

Cheers,
/Dan

[PhyChemKang]

Thanks Dan!!
I solved the problem
I really appreciated to you