Dear sir,
I have calculated the example of surface_relaxation Ni_fcc_(100)_P(1x1) on Hands-on tutorial course on VASP.but I don't known how to consruct the POSCAR of
P(2x2),especially the position of the atoms. This is an old POSCAR
fcc (100) surface
3.53
.50000 .50000 .00000
-.50000 .50000 .00000
.00000 .00000 5.00000
5
Selective Dynamics
Kartesisch
.00000 .00000 .00000 F F F
.00000 .50000 .50000 F F F
.00000 .00000 1.00000 F F F
.00000 .50000 1.50000 T T T
.00000 .00000 2.00000 T T T
How construct a surface p(2x2) like this ?
POSCAR about surface Ni_fcc_(100)_P(2x2)
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mumu03101
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POSCAR about surface Ni_fcc_(100)_P(2x2)
Last edited by mumu03101 on Fri Dec 28, 2007 1:29 am, edited 1 time in total.