O atom: Difference between revisions
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*{{TAG|POSCAR}} | |||
O atom in a box | |||
1.0 ! universal scaling parameters | |||
8.0 0.0 0.0 ! lattice vector a(1) | |||
0.0 8.0 0.0 ! lattice vector a(2) | |||
0.0 0.0 8.0 ! lattice vector a(3) | |||
1 ! number of atoms | |||
cart ! positions in cartesian coordinates | |||
0 0 0 | |||
We are using a POSCAR file with a single atom. Sufficiently large lattice parameters are selected so that no (significant) interactions between atoms in neighbouring cells is present. | |||
*{{FILE|INCAR}} | *{{FILE|INCAR}} | ||
{{TAGBL|SYSTEM}} = O atom in a box | {{TAGBL|SYSTEM}} = O atom in a box | ||
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0 0 0 | 0 0 0 | ||
For atoms or molecules a single k point is sufficient. | |||
When more k-points are used only the interaction between atoms (which should be zero) is described more accurately. | |||
== Download == | == Download == | ||
Revision as of 13:39, 25 April 2017
O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0
We are using a POSCAR file with a single atom. Sufficiently large lattice parameters are selected so that no (significant) interactions between atoms in neighbouring cells is present.
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
For atoms or molecules a single k point is sufficient. When more k-points are used only the interaction between atoms (which should be zero) is described more accurately.
Download
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