mos2

Message

jyoti · #1 Post by **jyoti** » Thu Jul 11, 2013 8:30 am

hey
I m trying to make mos2 monolayer,bilayer..
pls can b anyone help me to find the mistake in these poscar and kpoints..

1.0
2.0000000000 0.0000000000 0.0000000000
0.00000000000 2.0000000000 0.0000000000
0.0000000000 0.0000000000 15.0000000000
Mo S
2 4
Cartesian
0.000000000 1.829623006 3.081000090
1.584500002 0.914811503 9.243000269
0.000000000 1.829623006 7.677852541
1.584500002 0.914811503 4.646148185
1.584500002 0.914811503 1.515852086
0.000000000 1.829623006 10.808147997

and kpoints
0
monkhorst pack
21 21 1
0 0 0
pls suggest me to make monolayer.i shall be very very thankful to u..........

nulakani · #2 Post by **nulakani** » Fri Jul 12, 2013 11:33 am

Hai
the unit cell of MoS2 is hexagonal but it seems to be u r triyng with a tetragonal which has a large vacuum in Z-direction and you can easily create a monolayer by deleting the one Mo coordinate and two S coordinates in a perfect POSCAR file