CO partial DOS: Difference between revisions
Vaspmaster (talk | contribs) m (moved CO2 partial DOS to CO partial DOS: old one was wrong) |
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*KPOINTS | *KPOINTS | ||
Gamma-point only | Gamma-point only | ||
1 ! one k-point | |||
rec ! in units of the reciprocal lattice vector | rec ! in units of the reciprocal lattice vector | ||
0 0 0 1 ! 3 coordinates and weight | |||
*POSCAR | *POSCAR | ||
CO molecule in a box | CO molecule 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 1 ! number of atoms for each species | 1 1 ! number of atoms for each species | ||
sel ! selective degrees of freedom are changed | sel ! selective degrees of freedom are changed | ||
cart ! positions in cartesian coordinates | cart ! positions in cartesian coordinates | ||
0 0 0 F F T ! first atom | |||
0 0 1.143 F F T ! second atom | |||
== Download == | == Download == | ||
Revision as of 15:45, 4 June 2012
- INCAR
SYSTEM = CO molecule in a box ISMEAR = 0 ! Gaussian smearing LORBIT = 11
- KPOINTS
Gamma-point only 1 ! one k-point rec ! in units of the reciprocal lattice vector 0 0 0 1 ! 3 coordinates and weight
- POSCAR
CO molecule 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 1 ! number of atoms for each species sel ! selective degrees of freedom are changed cart ! positions in cartesian coordinates 0 0 0 F F T ! first atom 0 0 1.143 F F T ! second atom
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